smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1nc2[nH]cc(CF)c2c(=O)[nH]1 34115755 GMJGIBLQISWZMU-UHFFFAOYSA-N 182.158 0.303 0 1 ACAF in-vitro O=c1onc2n1-c1ncccc1OC2 45354736 ZNDFSPWIVJGYJA-UHFFFAOYSA-N 191.146 0.113 0 1 ACAF Cc1noc([C@@]2(C)CN3CC[C@H]2C3)n1 253637647 KCRQRKFNDXRLPR-WPRPVWTQSA-N 193.250 0.971 0 1 ACAF CC[C@H](C)[C@H](NC=N)C(=O)O 69488502 PHPGDDISHVJLPV-WDSKDSINSA-N 158.201 0.682 0 1 ACAF endogenous,in-vitro N[C@@H](N=O)c1cccnc1 957756838 UFESCTBXAJJDGB-LURJTMIESA-N 137.142 0.805 0 1 ACAF Nc1ccnc2nocc12 2356614661 CNXAORUPNYQMBJ-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF COCc1ncc2cnnc(S)n12 29410250 GRMJVYFABKYSNR-UHFFFAOYSA-N 196.235 0.559 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2[C@@H](O)CC[C@H]1N2C 33831069 AWNIWHJFGMITKE-IMSYWVGJSA-N 199.250 0.146 0 1 ACAF CC[C@H](O)c1nc2c(O)ncnc2[nH]1 586900341 GEJLTRYZGZEZOC-BYPYZUCNSA-N 194.194 0.502 0 1 ACAF C/C=C/CCCC(=O)NCC(=O)O 1561528237 VCONKYWQTOIFAO-NSCUHMNNSA-N 185.223 0.934 0 1 ACAF OC[C@H](O)c1cc(-c2ccoc2)[nH]n1 1857618917 PNXDDFQDPXQVTR-VIFPVBQESA-N 194.190 0.695 0 1 ACAF N=c1ccnc2[nH]occ1-2 2356302215 OTTQPWUSSMXHII-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Oc1cc2ncn[nH]c-2c1 2356760476 MVBRVAXBSTTZMZ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF c1cnc([C@H]2CN3CC[C@@H]2C3)cn1 3796740 AOKDDLNSLKZPSN-BDAKNGLRSA-N 175.235 0.896 0 1 ACAF O=C1C=C/C(=C(\Cl)C(=O)O)O1 59206880 AFKYGJZZMYXBLV-HWKANZROSA-N 174.539 0.634 0 1 ACAF in-vitro Cc1nnoc1O 71340694 NVRSPIKUPKOSIY-UHFFFAOYSA-N 100.077 0.084 0 1 ACAF CN1CCC=C(C2=NO[C@@H](CO)C2)C1 299860365 GNYKTQCEIXILJE-SECBINFHSA-N 196.250 0.386 0 1 ACAF N=Cc1ncc2occn12 2356283091 DBKZVWKQBJIPET-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF COC=C1CCNC1=S 2356519522 FXKRKZYGKOWUNE-UHFFFAOYSA-N 143.211 0.837 0 1 ACAF CC(=O)O[C@@H]1C[C@H]2[C@H](O)CC[C@H]1N2C 2356579539 AWNIWHJFGMITKE-UTINFBMNSA-N 199.250 0.146 0 1 ACAF N=Cc1ccc2cnon12 2356657046 SKGKHJMUGDYKNX-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF N=c1oncc2c[nH]cc12 2356682881 YFQHQEVRCXGOFO-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF O=C1C[C@@]2(O)CC=CC[C@H]2O1 14723558 QNDHGTPNPOSQDP-SVRRBLITSA-N 154.165 0.383 0 1 ACAF C[C@H]1CN1C[C@H](O)CC1CC1 40506112 AOCXIPTYJYSCKJ-CEVVRISASA-N 155.241 0.852 0 1 ACAF Nc1cc2cncoc-2n1 2356428242 CRSLRCANJPRRQQ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Nc1nc(C[C@@H]2CCC(=O)O2)cs1 72284510 RUYUAQNSBDLCRF-LURJTMIESA-N 198.247 0.973 0 1 ACAF O=C(O)C1=CC=C=C[CH]1 100030117 BCIWWKWCWKQBNF-UHFFFAOYSA-N 121.115 0.927 0 1 ACAF in-vitro,metabolite O[C@@H]1[C@@H]2[C@H]3[C@H](O)[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21 195518461 RQPANVDSQXLBNR-DXAOZGOQSA-N 178.231 0.096 0 1 ACAF CCON[N+](=O)N(CC)CC 377839997 HIYSOIOQWKNJAQ-UHFFFAOYSA-N 162.213 0.478 0 1 ACAF Cc1nc(C(=O)O)c(C)nc1CO 653762972 PHNKNJUOTGXFNU-UHFFFAOYSA-N 182.179 0.284 0 1 ACAF CC=CC=C(OC)[C@@H](O)[C@@H](C)O 2356532850 ZPDLFPKAXILTNN-APPZFPTMSA-N 172.224 0.835 0 1 ACAF CC1=NN2CCC(=O)N=C2S1 5964604 QGWDAYCOICYYTA-UHFFFAOYSA-N 169.209 0.655 0 1 ACAF Cc1ncn([C@@]23CCCN(CC2)C3)n1 13725029 CLWFPRVOBCWLCZ-JTQLQIEISA-N 192.266 0.781 0 1 ACAF CC[C@H](C)[C@H](N)C(=O)NC=C(O)O 100387043 OHUXEOJFWNAUNA-FSPLSTOPSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro Cn1c(N)nc(O)c2ccnc1-2 100708795 LDIVGLFDBUNMHD-UHFFFAOYSA-N 164.168 0.208 0 1 ACAF C=C1C=CN2C=C(CCN)NC2=N1 957999561 QPCRAULCCMADCC-UHFFFAOYSA-N 176.223 0.479 0 1 ACAF O=Cc1ccc2[nH][nH]nc1-2 2356625463 NMOMMUTZDLHDER-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF CN(C)CCC[C@H](N)N=O 957676389 FVFQNYIPTHQBDL-ZCFIWIBFSA-N 145.206 0.379 0 1 ACAF CC=C1NC(=O)[C@H]2CCCN2C1=O 2356707454 ZNFUNIIHSUSXNE-SSDOTTSWSA-N 180.207 0.011 0 1 ACAF c1c2c(cc3c1OCO3)[C@H]1N[C@@H]1C2 101490289 BZOLTPZZQBMGIS-GMSGAONNSA-N 175.187 0.984 0 1 ACAF CC(C)CC(=N)[PH](O)(O)[C@@H](C)N 169719859 KTIMBAXPTXIUDF-LURJTMIESA-N 194.215 0.879 0 1 ACAF C1[C@@H]2[C@@H]3N[C@H]4[C@@H]5[C@@H]3[C@H]1[C@H]5C[C@H]24 195378760 AWGULFDHHFSTLO-CJBKRGIUSA-N 147.221 0.859 0 1 ACAF COC1=NO[C@H]2C[C@@H]3CC[C@H](N3)[C@H]12 100771188 YJSXUYVXMWPMIQ-XAMCCFCMSA-N 182.223 0.486 0 1 ACAF C[C@@H]1C[N@]1C[C@@H](O)CC1CC1 1857534063 AOCXIPTYJYSCKJ-FKTZTGRPSA-N 155.241 0.852 0 1 ACAF c1ncn([C@H]2CN3CC[C@H]2C3)n1 13725088 QQWGRZXZTYGQOI-YUMQZZPRSA-N 164.212 0.155 0 1 ACAF c1[cH-]cnn1 64624365 LBLQPCAYBXWESC-UHFFFAOYSA-N 67.071 0.196 0 1 ACAF in-vitro O=CN(O)CCCc1ccncc1 66102473 COXZXOPCMOMFFY-UHFFFAOYSA-N 180.207 0.862 0 1 ACAF COc1nn(CSC)c(=O)s1 135851791 VIHGVCRVOOZUIT-UHFFFAOYSA-N 192.265 0.634 0 1 ACAF O=c1[nH]cnc2c1nc1n2CCC1 16983065 VPNBUHCYDLFMOY-UHFFFAOYSA-N 176.179 0.066 0 1 ACAF C[C@@H](CC(N)=S)n1ncccc1=O 28109859 JFHBSFHHJUWOFD-LURJTMIESA-N 197.263 0.481 0 1 ACAF CC1=C[C@@](C)(CN)ON1 958574802 ITZFOIWYGCCNLB-LURJTMIESA-N 128.175 0.142 0 1 ACAF c1cc2ncnnn2c1 2356284323 WZSUHARUKCTRMR-UHFFFAOYSA-N 120.115 0.124 0 1 ACAF C[C@@H]1Oc2cccc(O)c2[C@H](O)[C@@H]1O 2356787807 BRKZRNZFWQTUBZ-DWFIKQFRSA-N 196.202 0.567 0 1 ACAF Cc1noc([C@@H]2CN3CCN2CC3)n1 26641050 WZHVNGDEIMDVHO-QMMMGPOBSA-N 194.238 0.050 0 1 ACAF NC(=S)[C@@H]1CSCN1N=O 206585310 YKPQCUHSNPRXJF-VKHMYHEASA-N 177.254 0.329 0 1 ACAF CN1CCO[C@H](OC(=O)C2CC2)C1 2356520498 OKVUJWILCRWEJS-MRVPVSSYSA-N 185.223 0.228 0 1 ACAF CO[C@@H](C)N(C)N=O 5735341 KHTKADWZZIHTIA-BYPYZUCNSA-N 118.136 0.592 0 1 ACAF C[C@@H](C(=O)O)[C@H]1OC(=O)C=C1Cl 59065018 RSNVEDJYENMOPT-AWFVSMACSA-N 190.582 0.755 0 1 ACAF in-vitro CC(=O)[C@@H]1[C@@H](O)C=CO[C@H]1C 169372080 AUCAJUVKIIVQTO-FXQIFTODSA-N 156.181 0.485 0 1 ACAF C[C@H]1OC(=O)/C=C/[C@@H](O)/C=C/[C@H]2O[C@@H]12 195166539 LTZSTGONUVZIKC-ZSAIDSAFSA-N 196.202 0.172 0 1 ACAF CC(C)C1=C[C@](C)(CN)ON1 958575158 ZUFGGXZRXSFSNN-MRVPVSSYSA-N 156.229 0.779 0 1 ACAF OC[C@@H]1C[N@@]1C1CCCCC1 1857623070 QHLFFRWYPHBPAG-UWVGGRQHSA-N 155.241 0.996 0 1 ACAF C[C@@H](O)[C@@H](O)C=Cc1cccc(=O)o1 2356711054 HAMNKHJHOZJTEE-APPZFPTMSA-N 196.202 0.395 0 1 ACAF Cc1nc([C@@H]2CN3CC[C@@H]2C3)no1 13824095 ATMKRNOIEXCWPQ-HTQZYQBOSA-N 179.223 0.797 0 1 ACAF CC1=CC(=O)O[C@H]2NN=C(C)[C@H]12 84654076 ISQWYYJEJUMLOI-JGVFFNPUSA-N 166.180 0.411 0 1 ACAF COC1=NO[C@@H]2C[C@H]3CNC[C@H](C3)[C@H]12 169347060 HUPWFZGFUGBTOX-MAUMQABQSA-N 196.250 0.591 0 1 ACAF C[C@H]1OC(=O)C=C[C@@H](O)C=C[C@H]2O[C@@H]12 299808480 LTZSTGONUVZIKC-JIOCBJNQSA-N 196.202 0.172 0 1 ACAF c1nncc2[nH]c([C@H]3CCOC3)nc12 586910877 CFGRBEXTOYATHJ-LURJTMIESA-N 190.206 0.857 0 1 ACAF C[C@H]1[C@@H](O)[C@@H](N(C)C)C[C@H]2COC[C@H]21 5356208 GIVAORVDGOGQSN-ORMBPQIASA-N 199.294 0.580 0 1 ACAF O=C(O)[C@@H]1C=CC([N+](=O)[O-])=CC1 26258378 BXEZCMYAQRZNBN-RXMQYKEDSA-N 169.136 0.808 0 1 ACAF CC1=N[C@@H]2CCSC[C@@H]2C(=O)N1 28526545 MWNZUHRKNPCRKY-NKWVEPMBSA-N 184.264 0.656 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2[C@H](O)CC[C@H]1N2C 33831068 AWNIWHJFGMITKE-KYXWUPHJSA-N 199.250 0.146 0 1 ACAF biogenic,in-vitro O=C1C[C@@]2(C[C@@H]3CC[C@H](C2)N3)ON1 101551408 PPGDEWWFJVKBQV-SRSLHRDFSA-N 182.223 0.091 0 1 ACAF CC(C)C[C@H](N)CNO 653821001 FSOCUENMNRUGGP-LURJTMIESA-N 132.207 0.339 0 1 ACAF C/C=C1\NC(=O)C(CC(=O)O)=C(C)N1 957718951 DMWUNXOEAVDVNW-CLTKARDFSA-N 196.206 0.316 0 1 ACAF Cc1nccc2nonc12 2356283362 MCIBPQRHYLXTKS-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF N=c1cnn2occcc1-2 2356310671 CGNQCJMLAXYJMR-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF O=C1CC[C@@H]2[C@H](O)C=C(CO)[C@@H]2C1 2356328620 CRBSAZLIQYMCMG-LPEHRKFASA-N 182.219 0.265 0 1 ACAF N=c1cc2ccncn2o1 2356696988 CSFFKKRCAGRIIX-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Cc1nsnc1OC(=O)N(C)C 6520636 QJMFTAWMXPHJTG-UHFFFAOYSA-N 187.224 0.907 0 1 ACAF CC(N)=C(N)c1ccccc1O 2356307191 OULZGBBYEVBHQQ-UHFFFAOYSA-N 164.208 0.998 0 1 ACAF Cc1ccnn(CCCC(=O)O)c1=N 377448996 BUIYMRMRGSTZJC-UHFFFAOYSA-N 195.222 0.536 0 1 ACAF C[C@@H]1C[C@@H](O)[C@@H](O)/C=C\C=C\C(=O)O1 169369367 SAZJFRBQDIBJEF-MBFDADITSA-N 198.218 0.156 0 1 ACAF N=c1ncc2occ[nH]c1=2 2356328183 PZFLEJSYFQTXEO-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF COC(=O)[C@H]1N=CSC[C@]1(C)O 5808723 LPNVXPBPWVQIMS-VDTYLAMSSA-N 189.236 0.054 0 1 ACAF COc1cc([C@H](C)CO)oc(=O)c1 14828752 UVXMCKIOTOHKKJ-ZCFIWIBFSA-N 184.191 0.744 0 1 ACAF CCS(=O)(=O)c1nonc1C 26989554 CDMPVNKBFKEZMV-UHFFFAOYSA-N 176.197 0.172 0 1 ACAF O=C1OC=C2CCCNC[C@H]12 100640698 RRLDDRHSHCPJQR-ZETCQYMHSA-N 153.181 0.427 0 1 ACAF N[C@H](N=O)c1cccnc1O 957756818 RSOBTJOAYBLSEG-RXMQYKEDSA-N 153.141 0.511 0 1 ACAF CCCC1=C[C@@H](CO)OC1=O 2356617242 VSXDPQGEFUUZBK-ZETCQYMHSA-N 156.181 0.631 0 1 ACAF CC(C)[C@H]1CO[C@@H]2O[C@H](C)CC(=O)N12 5811202 JVVDCSIOVVWLMN-NQMVMOMDSA-N 199.250 0.962 0 1 ACAF Cn1c(-c2ccc(F)cc2)n[nH]c1=O 26668313 VWNZCRPRNPRKND-UHFFFAOYSA-N 193.181 0.915 0 1 ACAF O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@H]1[C@@H]1[C@@H]2C[C@@H]3[C@@H]41 195364251 WTUFOKOJVXNYTJ-RUVBELQUSA-N 174.199 0.512 0 1 ACAF CCn1c(=O)sn(C(C)C)c1=O 13472761 DLGHVUQYPMHDTD-UHFFFAOYSA-N 188.252 0.672 0 1 ACAF c1c(C2CC2)n[nH]c1-c1nnn[nH]1 28824289 YVHLABWFQBTHDO-UHFFFAOYSA-N 176.183 0.467 0 1 ACAF NC(N)=[N+]1CCc2ccccc2C1 101496031 JWPGJSVJDAJRLW-UHFFFAOYSA-O 176.243 0.029 0 1 ACAF C[C@@H]1O[C@H]1c1nc2cnnc(O)c2[nH]1 586917909 YIGSKBKJSGKBTK-BBIVZNJYSA-N 192.178 0.518 0 1 ACAF On1ccc2nccc-2n1 2356283216 ILLNPGGDSMFQRX-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF CC(C)[C@H](NC(=O)[C@H](C)N)B(F)F 195081187 DDCAHQJRVRGBGT-WDSKDSINSA-N 192.018 0.441 0 1 ACAF CSC=CC(=O)NCCCCO 2356737630 LPWNOOUWBYHKRC-UHFFFAOYSA-N 189.280 0.752 0 1 ACAF c1nncn1C12C3C4C5C3C1C5C42 1856508 HGDGNRSTKUWLOT-UHFFFAOYSA-N 171.203 0.355 0 1 ACAF O=Cc1n[nH]c2cc[nH]c12 2356462597 YDBUEOMTCTYWQZ-UHFFFAOYSA-N 135.126 0.704 0 1 ACAF O=Cc1n[nH]c2cccn12 2356625748 YHRFZXXNQXTZMT-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF CCC[C@H]1CC(=O)N([C@@H](C)C(N)=O)C1 34027533 SCGUKHNLKPVJGD-YUMQZZPRSA-N 198.266 0.509 0 1 ACAF CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1 103243628 VASDDDNKICCHAA-AOOOYVTPSA-N 196.294 0.854 0 1 ACAF N=c1cc2[nH]nccc-2o1 2356441051 CNXHSVRFBWLPJB-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC=C[C@H]1OC(=O)C=C[C@H]1O 2356498997 OKDRUMBNXIYUEO-RNFRBKRXSA-N 154.165 0.405 0 1 ACAF COC(=O)[C@H]1C[C@H]2C[C@H]1N(C)C2 138571356 JJISWFXKBUVDJO-BIIVOSGPSA-N 169.224 0.500 0 1 ACAF O=C1C[C@H]2C=C[C@@H]1[C@H]2CO 1619861 XSHUVUHFTUELGA-QYNIQEEDSA-N 138.166 0.370 0 1 ACAF CC(C)CC(NC(N)=O)=C(O)O 69488658 UAQMLNWQNFUDBE-UHFFFAOYSA-N 174.200 0.986 0 1 ACAF endogenous,in-vitro N[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]2[C@H]1C3=O 195508920 HUAAGURWVZVVBH-QYYLWSOASA-N 151.209 0.559 0 1 ACAF N=c1cc[nH]c2conc12 2356283039 AORQVNYUJULXNI-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C[C@@]12CC(=O)[C@H]3C[C@@H](O1)O[C@@]2(O)C3 2356330635 NGYMGVJOUWPPJW-ZITKLIBNSA-N 184.191 0.189 0 1 ACAF O[C@H]1O[C@H]2CC=CC[C@H]2O1 263621152 VYBGCFNFGGLKAA-KVSKUHBBSA-N 142.154 0.396 0 1 ACAF in-vitro C[C@@H]1CCC[C@@H](C)N1[N+](=O)NO 377803629 UWGAAJWUMRIZON-RNFRBKRXSA-N 174.224 0.837 0 1 ACAF N[C@H](N=O)C1CCC1 957756704 JINTZXYZTGNCHN-RXMQYKEDSA-N 114.148 0.838 0 1 ACAF c1cnc2c(c1)CC[C@@H]1CNCCN21 1857755234 NDVQTLLBHWRZQL-SNVBAGLBSA-N 189.262 0.806 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@H](O)C[C@@H]1O 2356312311 OBMLZGDTTDRNLZ-XSPKLOCKSA-N 174.240 0.135 0 1 ACAF CCN1CCCC[C@H](NC(C)=O)C1=O 199718164 SJANZJAMQKAABY-VIFPVBQESA-N 198.266 0.524 0 3 ACAF CO[P@](=O)(O)C(=O)O 26642694 NIWVUSLHJTWEBE-UHFFFAOYSA-N 140.031 0.496 0 1 ACAF c1ncc2c(n1)C[C@@H]1CC[C@@H]2N1 100123167 OTYQMHKAYHPBDY-XPUUQOCRSA-N 161.208 0.826 0 1 ACAF COC(=O)[C@H]1C[C@@H]2C[C@@H]1N(C)C2 100932592 JJISWFXKBUVDJO-CSMHCCOUSA-N 169.224 0.500 0 1 ACAF Bc1ccc(N=O)c2c1CCN(C)C2 2356421711 RRFIOMTZDHDAJS-UHFFFAOYSA-N 188.039 0.331 0 1 ACAF Cc1n[nH]c(-c2nnn[nH]2)c1F 28824291 ZYFGAKOCORYXGO-UHFFFAOYSA-N 168.135 0.037 0 1 ACAF C[P@](=O)(O)c1cc(O)cc(O)c1 95564281 KANVIORDKVKQHX-UHFFFAOYSA-N 188.119 0.623 0 1 ACAF CN(C)C(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2 100858396 UDBDFXRMZNLBFC-CIUDSAMLSA-N 198.266 0.968 0 1 ACAF CC(C)(C)OC(=O)NC[C@H](N)N=O 957675216 YIRGHPJGBHMAHV-RXMQYKEDSA-N 189.215 0.562 0 1 ACAF CC1(C)O[C@@H]2CCC(=O)[C@H]1O2 26645631 ULRXTALEWHTCCR-RNFRBKRXSA-N 156.181 0.869 0 1 ACAF CCOc1c(N(C)C)cnn(C)c1=O 33858141 PNZOLYZFZYIJDS-UHFFFAOYSA-N 197.238 0.245 0 1 ACAF O=C(O)[C@H]1C=C(c2cccnc2)NO1 201887984 BBSHUPJFGKFTSR-MRVPVSSYSA-N 192.174 0.411 0 1 ACAF CO[C@@H](C)[C@@H](N)N=O 957756867 WJGKGNVFQFQKMK-IMJSIDKUSA-N 118.136 0.073 0 1 ACAF Cc1cc2cnnc-2no1 2356283737 ZLKFOSTZRKJGDS-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=CCO)[C@H]1C[C@H](O)C(C)(C)O1 2356468569 IHHQHUMLWMNJGX-BDAKNGLRSA-N 186.251 0.853 0 1 ACAF N=c1ccccoc1=O 98208345 HQPIXVSGYRVKOL-UHFFFAOYSA-N 123.111 0.119 0 1 ACAF in-vitro C=Cc1ncn2oncc12 2356679204 KLMHPMLJNRCPNL-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF C[C@@H]1[C@H](O)OC[C@@H]2[C@H]1CC[C@@]2(C)O 2356841367 NHQQVUQIBNRSHE-SRQGCSHVSA-N 186.251 0.748 0 1 ACAF C[C@H]1NC(=O)c2c(O)cc(O)cc21 207177392 VYHRTGFITNDDIG-SCSAIBSYSA-N 179.175 0.902 0 1 ACAF OC[C@H]1Nc2ccccc2C[C@@H]1O 1772609613 WHTAEULEPNCARI-ZJUUUORDSA-N 179.219 0.376 0 1 ACAF Nc1cc(-c2cncnc2)cnc1O 1857775363 VJSLJXHTFBDLGG-UHFFFAOYSA-N 188.190 0.826 0 1 ACAF Nc1ncc2cncoc1-2 2356284490 DURAOBOCIWFDJF-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Nc1nnc2coccc1-2 2356284960 XWGPYSXOXPRHGD-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(C)OC[C@H](N)N=O 957756708 JOQSIKLBONANKL-RXMQYKEDSA-N 132.163 0.463 0 1 ACAF CC1(C)O[C@@]2(C)C[C@H](O)[C@@H]1C[C@@H]2O 15169350 RLNNVCTYJJOQLN-GHCJXIJMSA-N 186.251 0.686 0 1 ACAF endogenous,in-man O=Cc1ccc2cn[nH]n12 2356489568 CCJMDOGGVXBTJW-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF Cc1occc2nnnc1-2 2356545248 HLTFMAZWSMXZTD-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@]1(c2ccccc2)NNC(=O)CO1 98082592 RGYSKVDHQNRVIX-SNVBAGLBSA-N 192.218 0.510 0 1 ACAF CC[C@@H](C(=O)O)[C@H]1CCCN1 166367863 AARMZQVQIDCFDD-RNFRBKRXSA-N 157.213 0.849 0 1 ACAF Nc1ocnc2cncc1-2 2356315974 RXOLXPIAOOVTIE-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(NC(=O)[C@@H](N)C(C)C)=C(O)O 100388765 NSURZNDHCRRJQQ-LURJTMIESA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro COC1=NO[C@@H]2C[C@@H]3CC[C@H](N3)[C@@H]12 100771192 YJSXUYVXMWPMIQ-RULNZFCNSA-N 182.223 0.486 0 1 ACAF O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)S 101813910 IIZLNWRFIFLOOT-JRTVQGFMSA-N 198.243 0.966 0 1 ACAF C[C@H](F)[C@H](N)c1nc2cnncc2[nH]1 587123147 HXKLJUQIWUFETK-FFWSUHOLSA-N 195.201 0.711 0 1 ACAF N[C@H](N=O)[C@H]1C[C@@H]2CCCCN2C1 957743230 LAAMDXCRZPKCTK-XHNCKOQMSA-N 183.255 0.912 0 1 ACAF O=C(O)[C@@H](Cc1ccccc1)[C@H]1CN1 26750045 DYSKIYNLUZTAPM-VHSXEESVSA-N 191.230 0.902 0 1 ACAF O=C1C[C@@H]2C=C[C@@H]1[C@@H]2CO 101088703 XSHUVUHFTUELGA-RRKCRQDMSA-N 138.166 0.370 0 1 ACAF Nc1occc2cnnc1-2 2356284471 CECHIKPYUXZFCZ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1ncc2nnocc1-2 2356469746 YZZSIVJKRDQZOL-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC=C[C@H](O)[C@H](C)[C@@H](O)CC(=O)O 2356695316 BURGXDFWYUVAGQ-FXQIFTODSA-N 188.223 0.395 0 1 ACAF CSCC/C(=C/C(=O)O)C(=O)O 584879841 FCGNCJNTFRMBQY-PLNGDYQASA-N 190.220 0.835 0 1 ACAF in-vitro CC(=O)[C@H](N=O)[C@H](C)N=O 957671189 SGMPZEKVPRUPNS-WVZVXSGGSA-N 144.130 0.865 0 1 ACAF CCC=C[S@](=O)C[C@@H](N)C(=O)O 2356458787 SNXJMSVHWSIWAN-INWYIAFRSA-N 191.252 0.071 0 1 ACAF Cc1cc(=O)oc2cc[nH]c(=O)c12 103252076 XNQMCETZESRASO-UHFFFAOYSA-N 177.159 0.790 0 1 ACAF CC(C)=C(O)C(=O)O 116890590 YXHQZJPTLDUABH-UHFFFAOYSA-N 116.116 0.923 0 1 ACAF in-vitro N[C@@H](N=O)c1ncccn1 958538198 DRFOVSKKDQYMSM-BYPYZUCNSA-N 138.130 0.200 0 1 ACAF O[C@@H]1O[C@@H]2O[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@@H]41 2356386417 HZSPPNGQCJIGRP-AIGIYKQSSA-N 168.192 0.332 0 1 ACAF CC(=O)O[C@@H]1C[C@H]2C[C@@H]1N(C)C2 26279157 RUJWXIZWLKRTGN-HRDYMLBCSA-N 169.224 0.642 0 1 ACAF N=C(N)C1=NCCC1 166844972 IAQUICGFTDBDIC-UHFFFAOYSA-N 111.148 0.157 0 1 ACAF OC[C@@H](O)c1cc(-c2ccoc2)[nH]n1 1857618916 PNXDDFQDPXQVTR-SECBINFHSA-N 194.190 0.695 0 1 ACAF N=c1cn[nH]c2cocc12 2356283388 NNRPPDVBYVQQPI-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CC=C[C@H]1OC(=O)C=C[C@H]1OC(C)=O 2356388139 SXCIHQFSGVEIHK-RKDXNWHRSA-N 196.202 0.976 0 1 ACAF N=Cc1coc2ccnn12 2356463991 UFCKBVPCLXODMV-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@H]1O[C@@](C)(O)[C@@H](C)O[C@]1(C)O 5224655 DFMGATPNJMFDCR-XUTVFYLZSA-N 176.212 0.227 0 1 ACAF O=C1CCCN1[C@@H](P)CP 95618404 LQIAZOCLNBBZQK-LURJTMIESA-N 177.124 0.685 0 1 ACAF endogenous,in-man O=C(O)CC1=CNC(=C2CC2)NC1=O 957723672 OUWPOOFZWNIEAO-UHFFFAOYSA-N 194.190 0.070 0 1 ACAF C[C@H](C[C@H](N)N=O)n1cccn1 957982797 QQNPUJXZXNJEHI-RNFRBKRXSA-N 168.200 0.885 0 1 ACAF CCC=C[S@](=O)C[C@H](N)C(=O)O 2356458791 SNXJMSVHWSIWAN-QTTZVWFDSA-N 191.252 0.071 0 1 ACAF CC=CC=C(OC)[C@@H](O)[C@H](C)O 2356532851 ZPDLFPKAXILTNN-CBAPKCEASA-N 172.224 0.835 0 1 ACAF N[C@@]1(C(=O)O)C2C[C@H]3C1[C@@H]3C2 100215248 IUDAKVCZLISFEM-IDRPXBADSA-N 153.181 0.054 0 1 ACAF CO[C@@H](C)[C@H](N)N=O 957756868 WJGKGNVFQFQKMK-IUYQGCFVSA-N 118.136 0.073 0 1 ACAF Nc1nocc2ccnc1-2 2356284716 RNFJUKFRLKSOKS-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Oc1ccc2cncnn12 2356408946 UCJHVXDWDZVMTE-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF C[C@@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1 27423666 PSVOJYHAKALMGA-XKSSXDPKSA-N 181.235 0.439 0 1 ACAF CCO[C@@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]21 29411548 PWPOIJNVVZDGIH-IPOBJWQNSA-N 198.218 0.699 0 1 ACAF O=C(O)c1ccc(O)[nH]1 95628041 QAJSFWNJRLTBCG-UHFFFAOYSA-N 127.099 0.419 0 1 ACAF in-vitro Oc1cc2cnnc-2c[nH]1 2356313347 ZLRBGKXFDFVSFX-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cc1ncc2nocnc1-2 2356288481 FGODBZMPUGBHBY-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N=c1cccc2oncn12 2356365170 GQHRGNDZQFJGLY-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF O=[N+]([O-])O[C@@H]1C[C@H]2CC[C@@H]1[C@H]2O 56948217 WRQQCUWBIYIPGE-UCROKIRRSA-N 173.168 0.354 0 1 ACAF C[n+]1ccc(Cl)cc1CN 98209240 LNGYGZSEXVDQEO-UHFFFAOYSA-N 157.624 0.623 0 1 ACAF in-vitro CC1(C)CN(C[C@@H](N)N=O)CCO1 957692790 FWTMSMUALJPENE-ZETCQYMHSA-N 187.243 0.148 0 1 ACAF Nc1ccccc1[C@H](N)N=O 957756776 OSEODLQHBXBGDE-SSDOTTSWSA-N 151.169 0.993 0 1 ACAF Oc1cc(O)cc(-c2nnn[nH]2)c1 95217479 STZIPIVZRWVCLX-UHFFFAOYSA-N 178.151 0.278 0 1 ACAF CC(C)[C@H](N)C(=O)NC=C(O)O 100388803 VRGYAFOJFDBRRB-LURJTMIESA-N 174.200 0.001 0 1 ACAF endogenous,in-vitro COc1nc2c(s1)C(=O)NCCC2 3651185 ANODHMFMMDDYQQ-UHFFFAOYSA-N 198.247 0.828 0 3 ACAF CC(=O)[C@@H]1[C@H](C)OC=C[C@H]1O 27188144 AUCAJUVKIIVQTO-XLPZGREQSA-N 156.181 0.485 0 1 ACAF N=c1occ2cn[nH]cc1-2 2356283547 QYMRJQSKMFIBGG-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Cc1ocnc2ncnc1-2 2356284702 QYQCVPRXGXGNMB-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1cc2nccoc-2n1 2356637107 HKUXBZTZXDCKKJ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF NC(=O)OC[C@@H]1CCCOC1 28007621 ARBHRDYKMSMMEU-ZCFIWIBFSA-N 159.185 0.508 0 1 ACAF CN1[C]N(C)C=C1 100079784 PQVRXLRYFUEHNQ-UHFFFAOYSA-N 96.133 0.331 0 1 ACAF in-vitro C1[C@@H]2[C@@H]3N[C@@H]4[C@H]2C[C@H]2[C@H]4[C@@H]3[C@H]12 195378766 AWGULFDHHFSTLO-XQUIAMKFSA-N 147.221 0.859 0 1 ACAF N=c1cc2[nH]ccnc-2o1 2356283171 HELMAHIWMRMERO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CCCO[C@@H]1CN(C)CCO1 2356399508 XQMGSOFIAWOJFO-QMMMGPOBSA-N 159.229 0.701 0 1 ACAF Cc1cnn([C@H]2CN3CCC2CC3)n1 13453061 POGMRMZDHMEDPO-JTQLQIEISA-N 192.266 0.853 0 1 ACAF CCNc1nc(=O)c2ccncc2[nH]1 653709037 NDNNSDQCFVPNGG-UHFFFAOYSA-N 190.206 0.750 0 1 ACAF N[C@H](CC(=O)N1CCCCC1)N=O 957695396 FHWSYPGNAWLDRF-ZETCQYMHSA-N 185.227 0.440 0 1 ACAF CCc1cc(C(=O)OC)oc(=O)c1 15205412 YGOAPZRBIMLDAP-UHFFFAOYSA-N 182.175 0.989 0 1 ACAF C1CN([C@H]2CN3CCC2CC3)CCO1 22455758 CBODALOJPBQAMA-NSHDSACASA-N 196.294 0.413 0 1 ACAF CC(=O)[C@@H](C)N=O 146672272 HWVHPDJSBJNKCK-GSVOUGTGSA-N 101.105 0.730 0 1 ACAF CCC(=N)P(=O)(O)O 169712923 KYLOWKBMJBRERF-UHFFFAOYSA-N 137.075 0.551 0 1 ACAF N/C=C1\CCCC(CN)=N1 169728509 ZPQJOQDTALCAII-GQCTYLIASA-N 139.202 0.370 0 1 ACAF OCC1=CC[C@H]2CCO[C@]12CO 2356333131 NRDLACVHWVNTTO-CBAPKCEASA-N 170.208 0.076 0 1 ACAF CCC(C(=O)O)=C(C)C(=O)O 2356422776 HVZKWAQLXHTHSG-UHFFFAOYSA-N 158.153 0.882 0 1 ACAF COC(=O)C1=C[C@H]2O[C@]1(C)CCC2=O 5812483 HZBNKPWBFGUDFF-PSASIEDQSA-N 196.202 0.606 0 1 ACAF N#[N+]c1nccn1CC(=O)O 26375912 GFVFMGWLKNCQHH-UHFFFAOYSA-O 153.121 0.452 0 1 ACAF CCC=C[S@@](=O)C[C@H](N)C(=O)O 2356458788 SNXJMSVHWSIWAN-PWCHPLFNSA-N 191.252 0.071 0 1 ACAF N=c1ncc2[nH]ccoc1=2 2356533348 ADEADEOITOUFBS-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF CN(C)CCN1C=CN(C)/C1=C/N=O 136896590 FNVJSFQOBMVCRD-HJWRWDBZSA-N 196.254 0.832 0 1 ACAF CN1CCC=C(C2=NO[C@H](O)C2)C1 299866821 PMARAXKBYODQCO-VIFPVBQESA-N 182.223 0.343 0 1 ACAF Cc1onnc2cncc1-2 2356283258 JVIDRJZELQEMFV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@@H](O)C[C@H]1O 2356312309 OBMLZGDTTDRNLZ-KZVJFYERSA-N 174.240 0.135 0 1 ACAF Nc1noc([C@@H]2CN3CCC[C@@H]2C3)n1 26580245 BAJVWDKUWWWTKV-RNFRBKRXSA-N 194.238 0.461 0 1 ACAF NC[C@H](O)[C@H]1C[C@@H]2C=C[C@@H]1C2 169306684 YRQLHPAOXUNHLC-HXFLIBJXSA-N 153.225 0.518 0 1 ACAF OC[C@@H](O)c1cc(C2CC2)[nH]n1 1857535406 RYPSGEROSUUWKZ-MRVPVSSYSA-N 168.196 0.313 0 1 ACAF COC(=O)C(C)=CC(=O)O 2356530362 BGMFJTUTJOZHHZ-UHFFFAOYSA-N 144.126 0.190 0 1 ACAF CCOC(=O)C=CC[C@@H](C)O 2356545777 ZVXVRZZECWGGIC-SSDOTTSWSA-N 158.197 0.877 0 1 ACAF CCN1[C@H]2CCCC[C@H]2N[C@H]1C(=O)O 2356707339 RYBZJURXPZMHCI-HRDYMLBCSA-N 198.266 0.633 0 1 ACAF Cc1nnn([C@@H]2CN3CCC2CC3)n1 13453108 VPPCYMOGGLAYBU-SECBINFHSA-N 193.254 0.248 0 1 ACAF CN1C=C(N)C=CC1 103548388 NJIDBKRVRJXCLL-UHFFFAOYSA-N 110.160 0.288 0 1 ACAF in-vitro NCCS[C@H]1C[C@@H]2CC(=O)N2C1 263614895 XUDBEWBIFKREBQ-RQJHMYQMSA-N 186.280 0.052 0 1 ACAF in-vitro Nc1nccc(OCC2(CO)CC2)n1 653718780 FFJBICRSHOOPBC-UHFFFAOYSA-N 195.222 0.210 0 1 ACAF Oc1ccc2n[nH]cnc1-2 2356410858 UPYHEVDDYNEXPB-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cc1ncn([C@H]2CN3CCC2CC3)n1 13453076 KRCHFWVMXGGVKG-JTQLQIEISA-N 192.266 0.853 0 1 ACAF N[C@@H](N=O)[C@H](O)c1ccccc1 957756646 FJANPNCWVNAHEC-SFYZADRCSA-N 166.180 0.771 0 1 ACAF OC[C@H]1C[N@@]1C1CCCCC1 1857623072 QHLFFRWYPHBPAG-ZJUUUORDSA-N 155.241 0.996 0 1 ACAF N=Cc1ccn2oncc12 2356380146 SOJZTSUWXLIHPX-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC=C[C@@H]1CO[C@@]2(C)NC(=O)NC[C@H]12 2356417287 WVBZFBSAJPFZQS-NQMVMOMDSA-N 196.250 0.854 0 1 ACAF C=Cc1cn2oncc2n1 2356492949 GIMDXHZOLDDFTM-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF NC[C@H](O)[C@H]1C[C@@H]2CC[C@@H]1C2 169359380 QVFSOAGZAXKYPR-HXFLIBJXSA-N 155.241 0.742 0 1 ACAF COc1cn(C)cc(C)c1=O 653730364 YTYSGTSMCJLGGY-UHFFFAOYSA-N 153.181 0.702 0 1 ACAF N[C@H](CCSCCC[18F])C(=O)O 102813835 KAGGMRWAYDOFES-QSVFLLOFSA-N 194.262 0.881 0 1 ACAF CCOc1ccnn(C)c1=O 169336473 ZZYONETYQSLRCF-UHFFFAOYSA-N 154.169 0.179 0 1 ACAF CC=CC=C[C@@H]1OC(=O)C=C[C@@H]1O 2356334860 OOQUCJPSNWQKFG-IUCAKERBSA-N 180.203 0.961 0 1 ACAF O=C(O)C1=CC[C@@H](O)C(O)=C1 2356340970 CIJRGMXYGYWBAY-RXMQYKEDSA-N 156.137 0.204 0 1 ACAF N=c1cnoc2cccn12 2356480898 VPEHDWSXNIRXJQ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF COC1=NO[C@]2(C1)CN1CCC2CC1 73195967 KJSGWTISVQHSOR-SNVBAGLBSA-N 196.250 0.831 0 1 ACAF O=C1[C@H]2[C@H]3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]14)[C@@H]2[C@@H]35 136065559 WTUFOKOJVXNYTJ-MHGUUNSNSA-N 174.199 0.512 0 1 ACAF Cc1onnc2ccnc1-2 2356484398 SEUTWEGYSHLSSX-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N=c1cnc2c[nH]occ1-2 2356473324 BHRNTQYIAXWLDJ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CNc1cncc(N(C)C)c1CN 28111629 AWVIXFRXKJBBDX-UHFFFAOYSA-N 180.255 0.648 0 1 ACAF C[C@H]1C(=O)N2[C@H](C(=O)O)CC[C@H]12 87528938 OGQXJNCMYDZGIJ-PBXRRBTRSA-N 169.180 0.080 0 1 ACAF in-vitro C/C=C(\N)C1=N[C@@H](C(=O)O)CS1 100032679 FDEYZMSECWCRCN-DWFCDSDJSA-N 186.236 0.447 0 1 ACAF in-vivo Nc1ccc([C@H](N)N=O)nc1 957756699 IVXFMESBAAOOJC-ZCFIWIBFSA-N 152.157 0.388 0 1 ACAF CC(C)Cc1[nH]c(N)c(C(N)=O)c1O 957942108 IKIHHOZTLNGDQC-UHFFFAOYSA-N 197.238 0.600 0 1 ACAF Oc1cc2cccnn2n1 2356321464 PLCQIRVUKWTOFB-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC=CC[C@H](C)[C@H](O)[C@H](N)C(=O)O 2356321476 RPALEGQGCGCFCX-FXQIFTODSA-N 187.239 0.362 0 1 ACAF CC=CC=C(OC)[C@H](O)[C@@H](C)O 2356532853 ZPDLFPKAXILTNN-VXNVDRBHSA-N 172.224 0.835 0 1 ACAF Cc1nc2cnccn2c1O 26385575 GSFUNLAUWYNNCT-UHFFFAOYSA-N 149.153 0.743 0 1 ACAF C[C@@H]1C[C@H](O)/C=C\[C@@H](O)/C=C\C(=O)O1 103218493 MKPZLFSGCUYQEY-UNPLIRBPSA-N 198.218 0.156 0 1 ACAF Nc1ccc2nncc-2o1 2356705511 QZEMZTCSTJQLLD-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF NC/C=C1/NC(=O)c2ccccc2N1 957725176 QQOHNFDQYMMAPW-WEVVVXLNSA-N 189.218 0.642 0 1 ACAF N=Cc1cc2oncn2c1 2356283897 GFWNPIRNJGUMNV-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF N=c1occc2nccn12 2356368985 UTIWXJYZCDHYBF-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Cc1noc([C@]2(C)CN3CC[C@@H]2C3)n1 13885795 KCRQRKFNDXRLPR-PSASIEDQSA-N 193.250 0.971 0 1 ACAF NC[C@H](O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 169306682 YRQLHPAOXUNHLC-BGZDPUMWSA-N 153.225 0.518 0 1 ACAF Oc1cncc2n[nH]cc12 2356283219 ILOOSGKWFOMIJF-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF C[C@H]1OC(=O)/C=C\[C@@H](O)/C=C/[C@H]2O[C@@H]12 40424594 LTZSTGONUVZIKC-LZNMYJGWSA-N 196.202 0.172 0 1 ACAF O[C@@H]1C[C@@H]2N[C@H]3CC[C@]32C1 95913944 MZSJVSBUTLCTBR-KVPKETBZSA-N 139.198 0.262 0 1 ACAF biogenic,in-vitro CC(=O)N1C[C@@H]2CNC[C@H](C2)C1 101688940 KZGXXLRPBQODHL-IUCAKERBSA-N 168.240 0.074 0 1 ACAF On1ccc2ccnc-2n1 2356715133 CNZNAGRLHZMWKF-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF COC(=O)[C@H]1C[C@H]2CCC[C@@H]1N2 26167912 UQNMBYYNYGZWBK-CSMHCCOUSA-N 169.224 0.690 0 1 ACAF CN(C)C(=O)C1=CC[C@@H]2CC[C@@H]1N2 101233756 OHXWQSMZRBQESX-APPZFPTMSA-N 180.251 0.525 0 1 ACAF N[C@H](C[S@@](=O)c1ccccc1)N=O 957933583 PTQGNHYJHDRFGO-ISVAXAHUSA-N 198.247 0.845 0 1 ACAF C=CC(=O)N[C@H]1CCCCN(C)C1=O 199261875 BUNFHXLHNAUUAQ-QMMMGPOBSA-N 196.250 0.300 0 3 ACAF O=c1c(O)c(Cc2ccccc2)c1=O 196437617 PWJLGDRJYFGBQS-UHFFFAOYSA-N 188.182 0.579 0 1 ACAF N=c1ccc2cncon1-2 2356372020 VWCBLXCFANWZRM-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF N=C(CCCCN)C(=O)O 98207887 ONJCPSHPCDMDIU-UHFFFAOYSA-N 144.174 0.220 0 1 ACAF in-vitro c1cncc(N2C[C@@H]3C[C@@H](C2)N3)c1 100086510 XRPYIWLXAMYVGT-IUCAKERBSA-N 175.235 0.632 0 1 ACAF N[C@]1(C(=O)O)C[C@@H](C[18F])C1 101129624 POMHUWAQEADJGB-IQLYVFFHSA-N 146.152 0.148 0 1 ACAF O=C1CS/C(=C/c2cnc[nH]2)N1 103234203 VNNSKMKYTJEFNC-LREOWRDNSA-N 181.220 0.571 0 1 ACAF CC(C)[C@@H](O)C(=O)[C@H](C)C(=O)O 103544753 KNLSYHPQBMSLLE-NTSWFWBYSA-N 174.196 0.293 0 1 ACAF in-vitro C1COC(CC2OCCCO2)OC1 136661226 APUAPHCDSJBPKM-UHFFFAOYSA-N 188.223 0.903 0 1 ACAF C[C@@H](C(=O)O)[C@@H]1CSC(=N)N1 1857544483 HQCCRLRYTXVTRA-DMTCNVIQSA-N 174.225 0.347 0 1 ACAF N=c1cnoc2cc[nH]c12 2356283213 IFJFASUDPCBOOE-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CC(Cl)=CC[C@H](N)C(=O)O 2356409160 AVAZRPNRSUVNKU-YFKPBYRVSA-N 163.604 0.931 0 1 ACAF c1ncc2c(n1)[C@@H]1CC[C@@H](C2)N1 100817802 BCUBVIUYBHOZBQ-YUMQZZPRSA-N 161.208 0.826 0 1 ACAF C[C@@H]1N=C2CCCC(=O)[C@@H]2C1=O 169329827 JUNCGVNVKPUQIX-YLWLKBPMSA-N 165.192 0.768 0 1 ACAF On1cc2cccc-2nn1 2356283342 LUPXJZIZBNUHBW-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF Oc1ncc2cn[nH]cc1-2 2356309152 FJJMZBFOQJRJLT-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC=CC=C(CO)[C@@H](O)[C@H](O)C=CC 2356684398 QPHIDXVWDBPNIM-GHMZBOCLSA-N 198.262 0.779 0 1 ACAF C[C@H]1CCc2n[nH]c(-c3nnn[nH]3)c21 40833596 WXZUZZWLHQXSCF-BYPYZUCNSA-N 190.210 0.640 0 1 ACAF CN(C)[C@H]1CCc2n[nH]cc2C1 27553795 PMISGBUHFQQQBU-QMMMGPOBSA-N 165.240 0.829 0 1 ACAF CN(C)C[C@H]1[C@@H](O)[C@@H]2CC[C@@H]1C2 195429006 FTOJIFOWSQQBMX-KYXWUPHJSA-N 169.268 0.955 0 1 ACAF N[C@H](CC(=O)Nc1ccccn1)N=O 957756692 ILCBMWDHMBQBKB-LURJTMIESA-N 194.194 0.461 0 1 ACAF C/C=C(\N)CCC(=O)O 100031075 KQFBUAIXCIGKAP-DJWKRKHSSA-N 129.159 0.714 0 1 ACAF in-vivo CN(C)C[C@@]1(O)C=CCC1 40565801 UJUUZNYWKKOIEB-MRVPVSSYSA-N 141.214 0.629 0 1 ACAF O[C@H]1C=C(Cl)C(Cl)=C[C@H]1O 59065227 SVBQAFNYQNHBOH-OLQVQODUSA-N 181.018 0.967 0 1 ACAF in-vitro CC(=O)O[C@@H]1C[C@@H]2C[C@H]1CN2C 95613088 QDLIBTCSVUNEMX-XHNCKOQMSA-N 169.224 0.642 0 1 ACAF N[C@@H](CN1CCCC1)N=O 957695254 NJPRIQBPCBKVQV-ZCFIWIBFSA-N 143.190 0.133 0 1 ACAF CC(=O)O[C@@H]1C[C@H]2C[C@@H]1CN2C 13456312 QDLIBTCSVUNEMX-IWSPIJDZSA-N 169.224 0.642 0 1 ACAF O=c1c(O)ccc2n1C[C@@H]1CN[C@H]2C1 14493097 AFTDVOKQJZAVLI-BQBZGAKWSA-N 192.218 0.218 0 1 ACAF O=c1cccc2n1C[C@]13CNC[C@@]21C3 101445916 BCKYGOTUAXRCJM-QWRGUYRKSA-N 188.230 0.093 0 1 ACAF CCNc1ccc(NC(=N)N)nc1 299851203 BHKHGASCQQMDBP-UHFFFAOYSA-N 179.227 0.819 0 1 ACAF N=c1occc2cncn12 2356284617 MHTGXGWSJLOOIN-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Nc1ccoc2ncnc1-2 2356517846 WDZVFLHMIUOUAA-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1nonc1CCc1nonc1C 34552575 HYNLUVIGWNWGPS-UHFFFAOYSA-N 194.194 0.855 0 1 ACAF C[C@@](O)(C(=O)O)P(C)(C)=O 59065437 DHSVEJKJFFGGGI-YFKPBYRVSA-N 166.113 0.402 0 1 ACAF in-vitro,metabolite CCN1C(=O)C(C)=C(Cl)[S@]1=O 253677715 KWXPAGNIWPNQJC-LLVKDONJSA-N 193.655 0.983 0 1 ACAF C[C@@H](F)[C@H](N)c1nc2cnncc2[nH]1 587123145 HXKLJUQIWUFETK-FBCQKBJTSA-N 195.201 0.711 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@](C)(O)C[C@H]1O 2356356439 BJZRFKXFOOGZMJ-QCLAVDOMSA-N 188.267 0.525 0 1 ACAF O=N/C=C1\C=CC=CN1CCO 139509153 GIGKMJWUIJRAPC-BQYQJAHWSA-N 166.180 0.972 0 1 ACAF O=Cc1cc2cncn2[nH]1 2356311272 AUBCCUSLLKUGKJ-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF C[n+]1cccc(C2=CCNC2)c1 28873878 ULRNXTUTRXBQGW-UHFFFAOYSA-N 161.228 0.498 0 1 ACAF O=N/C=C1/C=CC=CN1CCO 213029293 GIGKMJWUIJRAPC-FPLPWBNLSA-N 166.180 0.972 0 1 ACAF O=c1cc[nH]n2cncc12 2356283267 KGEWMTQBYJEAJV-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF N=c1ccc2co[nH]nc1-2 2356284961 XZUKDBQOZICPRZ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Nc1ccc2ncnoc1-2 2356308104 QQRBUBYVKGNORH-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@H]1O[C@](C)(O)[C@@H](C)O[C@]1(C)O 5224643 DFMGATPNJMFDCR-NGJRWZKOSA-N 176.212 0.227 0 1 ACAF O=P(O)(O)Cc1cnccn1 72110144 PQXRYUDULLSYPH-UHFFFAOYSA-N 174.096 0.154 0 1 ACAF N=c1occn2nccc12 2356378315 FRHQGLALBFTMSY-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF O=C(O)CCC1=CC=C[C@@H](O)[C@H]1O 967873 RKDFGWAXBBGKMR-APPZFPTMSA-N 184.191 0.069 0 1 ACAF in-vitro CCc1c(C)[n+]([O-])c2c([n+]1[O-])CCC2 2945339 OIRUKBOUGSUYNE-UHFFFAOYSA-N 194.234 0.313 0 1 ACAF C[C@H]1CC[C@H](N)C[C@@H]1N 6037633 QTKDDPSHNLZGRO-ACZMJKKPSA-N 128.219 0.461 0 1 ACAF C1=c2ccccc2=COC1 24190888 PRZZTRULFLCGBS-UHFFFAOYSA-N 132.162 0.235 0 1 ACAF in-vitro C[C@@]12O[C@]3(O)[C@H]4[C@@H]1[C@H]1C[C@@H]4[C@@H]4[C@@H]1[C@@H]2[C@@H]43 195506670 PENAUTLHAQSFJP-KXJULSOVSA-N 190.242 0.852 0 1 ACAF O=C(O)[C@H]1C[C@H]2[C@H]3CC[C@H]2[C@H]1C3=O 263595317 DJXDALFGIUAWMQ-UIAUGNHASA-N 180.203 0.932 0 1 ACAF C[C@H](O)Cc1nc2cnncc2[nH]1 586892581 RWKURHVQWKQRBN-YFKPBYRVSA-N 178.195 0.276 0 1 ACAF Oc1c[nH]c2cnnc-2c1 2356284494 DWVDQBFOVQBYFU-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(=O)O[C@H]1C[C@H]2C[C@@H]1N(C)C2 36288999 RUJWXIZWLKRTGN-VGMNWLOBSA-N 169.224 0.642 0 1 ACAF COc1ccc(F)c[n+]1C 96938844 AGTVJBXUHSXGSF-UHFFFAOYSA-N 142.153 0.659 0 1 ACAF Oc1coc2[nH]cnc12 101254500 YCYOEGYRKUKGTI-UHFFFAOYSA-N 124.099 0.862 0 1 ACAF C[C@H](O)C(=O)CC1=C[C@@H](C)OC1=O 2356717790 XFFVATGTKQPOOV-RITPCOANSA-N 184.191 0.198 0 1 ACAF c1cn(C23C4C5C6C4C2C6C53)cn1 1856503 KFEMNBRDYUWMCE-UHFFFAOYSA-N 170.215 0.960 0 1 ACAF CC(=O)OC1CCN(CC[18F])CC1 102090716 LGIBFTXNELWMLC-LMANFOLPSA-N 188.233 0.983 0 1 ACAF CO/N=C(/C(=O)O)C(C)C 196291299 YXTBWGQKJDONPL-FNORWQNLSA-N 145.158 0.729 0 1 ACAF in-vitro CC(=O)O[C@H]1OCC=C2OC(=O)C=C21 5857520 UUHUDZPFTKBABY-SECBINFHSA-N 196.158 0.273 0 1 ACAF COC(=O)C1=C[C@H]2O[C@@]1(C)CCC2=O 102986135 HZBNKPWBFGUDFF-SCZZXKLOSA-N 196.202 0.606 0 1 ACAF N[C@H](N=O)c1nccnc1Cl 957611482 VDRVOTCEGXMYHC-RXMQYKEDSA-N 172.575 0.854 0 1 ACAF C1C[N@@]2[N@]3CCCC23C1 1857623924 SEKBAPQAQRVRTA-CFCGPWAMSA-N 124.187 0.803 0 1 ACAF N=Cc1cc2ocnn2c1 2356283168 HCMHQSXBVHGLHQ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF Cc1ncc2onncc1-2 2356421947 ZRYVDJIJHRBELB-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=C1O[C@H]2C=CC[C@@H]1C2 1636239 TVEXGJYMHHTVKP-RITPCOANSA-N 124.139 0.878 0 1 ACAF C[C@H]1C=COC(=O)[C@H]1N 58632658 SBDJAXOULWQEQY-WHFBIAKZSA-N 127.143 0.020 0 1 ACAF in-vitro O=c1ccc2cccnc2n1O 64539133 KAVCEKUOAXQRPZ-UHFFFAOYSA-N 162.148 0.634 0 1 ACAF C[C@@]1(CC(=O)O)CSC(N)=N1 115907558 MYVSODDNRXNIOO-ZCFIWIBFSA-N 174.225 0.281 0 1 ACAF N[C@@H](N=O)C(F)(F)F 957614071 ZKFCIJKSHSHLHE-SFOWXEAESA-N 128.053 0.600 0 1 ACAF N[C@@H](CC(=O)NC1CCCCC1)N=O 957673705 LUEMDLHLHDALEK-MRVPVSSYSA-N 199.254 0.877 0 1 ACAF N=c1ccn2occnc1-2 2356284604 LPCVHGLYQCJMCV-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF CC1=C[C@@H]2[C@H]([C@H](O)C1)[C@@]2(C)CO 2356494988 AKYVUVFJKLYXJB-KYXWUPHJSA-N 168.236 0.942 0 1 ACAF O=C1C[C@H]2OCCC[C@H]2O1 40752908 YLPBKFNURJMKTE-PHDIDXHHSA-N 142.154 0.481 0 1 ACAF N=Cc1ccc2oncn12 2356412468 QSJLZRPYJKSMCG-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF Nc1cc2noccc-2n1 2356448232 VGNBVZPMLKNDDA-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(=CCO)CC=C[C@@](C)(O)CO 2356469310 IRUIGQKPFNFHOD-SNVBAGLBSA-N 186.251 0.615 0 1 ACAF N=c1ocnc2c[nH]cc12 2356624768 OOVAWSXLYLURFB-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C[C@@H]1OCCc2c1c[nH]c(=O)c2C=O 5115991 SPQNWNGKRKIZFD-LURJTMIESA-N 193.202 0.821 0 1 ACAF O=C(O)[C@H](Cc1ccccc1)[C@@H]1CN1 26746334 DYSKIYNLUZTAPM-ZJUUUORDSA-N 191.230 0.902 0 1 ACAF COc1c(F)c[n+](C)cc1F 96938851 NTESWAWSDLAOEF-UHFFFAOYSA-N 160.143 0.798 0 1 ACAF COC(=O)C1=C[C@@H]2O[C@]1(C)CCC2=O 102986134 HZBNKPWBFGUDFF-WCBMZHEXSA-N 196.202 0.606 0 1 ACAF N=c1occ2[nH]nccc1-2 2356744964 SAOJKPYQIXUSMB-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C/C(=C\CCP(=O)(O)O)CO 34050077 INJCOBJBYNCOEW-ZZXKWVIFSA-N 180.140 0.493 0 1 ACAF c1nsc([C@@H]2CN3CC[C@H]2C3)n1 95542169 DMEVOZWUDRGXOT-NKWVEPMBSA-N 181.264 0.957 0 1 ACAF N=c1ccon2cncc12 2356284874 UTHNSMQJHAVGOZ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC1(C)CC(=O)O[C@@]2(C)C(=O)OC[C@H]12 13410811 ZMZOWXXWRCOMBJ-LHLIQPBNSA-N 198.218 0.891 0 1 ACAF biogenic,in-vitro Cn1cnc([C@H]2CN3CCC2CC3)n1 13453030 AWGDLJRTHWLHLC-VIFPVBQESA-N 192.266 0.624 0 1 ACAF OC1O[C@H]2CC=CC[C@H]2O1 15584140 VYBGCFNFGGLKAA-MEKDEQNOSA-N 142.154 0.396 0 1 ACAF in-vitro CC(=O)NC1([C@@H](N)N=O)CCCCC1 957673107 UNNRVBONNVMNGD-QMMMGPOBSA-N 199.254 0.877 0 1 ACAF C=C1Nc2ccc(O)cc2C(=O)N1N 958574830 NVXFSJNPMGSTQC-UHFFFAOYSA-N 191.190 0.605 0 1 ACAF CNCCC[C@H](C)CNC(C)=O 2356499831 LCOLJZRCXVDSFQ-QMMMGPOBSA-N 172.272 0.758 0 1 ACAF C[C@H](O)[C@H](O)[C@@H](O)c1ccccc1O 2356796336 NCZWUXBDJSMXCR-JUWDTYFHSA-N 198.218 0.167 0 1 ACAF O=C1O[C@@H]2C=C[C@H]1[C@]1(CCOC1=O)C2 5600048 VGVLMHYNQBMKKH-XSSZXYGBSA-N 194.186 0.421 0 1 ACAF C[C@@H]1OC(=O)CC[C@H](O)/C=C/[C@@H]2O[C@H]12 29042134 HKOAILQLQLJCFO-SUZODHPKSA-N 198.218 0.396 0 1 ACAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1CN2C 100647378 QDLIBTCSVUNEMX-HRDYMLBCSA-N 169.224 0.642 0 1 ACAF NC(N)=CCCCCC(=O)O 957750344 YHQNSNICNSXWRV-UHFFFAOYSA-N 158.201 0.390 0 1 ACAF C[C@@H]1SC(=N)N[C@@H]1CC(=O)O 1857617374 MQFCGOLHKFXDRZ-IUYQGCFVSA-N 174.225 0.489 0 1 ACAF CC(=CC[C@H](O)C(C)=CCO)CO 2356385598 RJRARMGNKNPLOJ-JTQLQIEISA-N 186.251 0.615 0 1 ACAF COc1c(O)cc2c(c1O)C(=O)OC2 2356764521 OEQOYURKHBTFKQ-UHFFFAOYSA-N 196.158 0.777 0 1 ACAF C/C=C\COP(=O)(O)O 13491810 KCUTZTDKOSEILP-IHWYPQMZSA-N 152.086 0.672 0 1 ACAF N[C@@H](Cc1ccccc1)NC(=O)O 34930897 FLUFSDHXTIFIQO-MRVPVSSYSA-N 180.207 0.782 0 1 ACAF in-vitro C[C@H]1CCCCN1[N+](=O)NO 377836296 KJAZNZBEYKRTHI-LURJTMIESA-N 160.197 0.449 0 1 ACAF Nc1cnc2cocnc1-2 2356284601 LNHQQTDECRYZAG-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=Cc1cc2ncon2c1 2356744143 GQWXWFDMBSHPHQ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF COC(=O)[C@@H]1C[C@H]2C[C@@H]1N(C)C2 27553723 JJISWFXKBUVDJO-RNJXMRFFSA-N 169.224 0.500 0 1 ACAF c1cnc(O[C@@H]2CN3CC[C@@H]2C3)cn1 29563944 NGTMUEJIOWVWCR-RKDXNWHRSA-N 191.234 0.560 0 1 ACAF CC[C@@H](C)[C@@H](N)C(=O)NC=C(O)O 100387040 OHUXEOJFWNAUNA-IYSWYEEDSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro CC1(C)CN(C[C@H](N)N=O)CCO1 957692789 FWTMSMUALJPENE-SSDOTTSWSA-N 187.243 0.148 0 1 ACAF O=C(O)C=CC1=CC=CC[C@@H]1O 2356494962 YWNWJINIIOQBMP-QMMMGPOBSA-N 166.176 0.874 0 1 ACAF CC(=N)NCCCC[C@H](N)C(C)=O 28373032 ADHBRNMPDLVKQT-VIFPVBQESA-N 185.271 0.660 0 1 ACAF in-vivo CCO[P@H](=O)N(C)C 38424911 VJBIKDDUGQICEU-UHFFFAOYSA-N 137.119 0.974 0 1 ACAF in-vitro NC(=O)Nc1ccc([C@@H](N)N=O)cc1 957756643 FIFDPQAFFBGINT-ZETCQYMHSA-N 194.194 0.901 0 1 ACAF NCCc1ccc(C=C(N)N)cc1 957769512 LPNURSVLFBWMMJ-UHFFFAOYSA-N 177.251 0.404 0 1 ACAF Cc1nnoc2cncc1-2 2356515767 ZGINODITNGBZLN-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1cnc2nccc-2o1 2356571961 LHKCASZTQUFKNX-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC1=C(C)[C@@H](O)C=C[C@@H]1O 34816871 LYUFISBDGKDSAI-YUMQZZPRSA-N 140.182 0.614 0 1 ACAF O=c1cccc2n1C[C@@]13CNC[C@]21C3 101445920 BCKYGOTUAXRCJM-GHMZBOCLSA-N 188.230 0.093 0 1 ACAF N[C@@H](CC(=O)Nc1ccccn1)N=O 957756693 ILCBMWDHMBQBKB-ZCFIWIBFSA-N 194.194 0.461 0 1 ACAF N[C@H](N=O)c1cc[n+]([O-])cc1 957938806 GBJIOASWRWPYLZ-ZCFIWIBFSA-N 153.141 0.044 0 1 ACAF CC=CC=C(CO)[C@@H](O)[C@@H](C)O 2356688931 RRFNHQIEVWBAEI-APPZFPTMSA-N 172.224 0.223 0 1 ACAF CC(=O)[C@@]1(N)CC[C@@H]2[C@H](C(=O)O)[C@@H]21 84733599 UGIUXHLMCCHJBN-AYHNYZOXSA-N 183.207 0.014 0 1 ACAF N=c1cccc2cnon12 2356283099 DJEDBVVBXLMBKF-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CN(C)C(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2 26567206 UDBDFXRMZNLBFC-HRDYMLBCSA-N 198.266 0.968 0 1 ACAF O=C(O)C[C@@]1(F)C=C(Cl)C(=O)O1 85591918 BBAKTVCTZKYZGA-ZCFIWIBFSA-N 194.545 0.806 0 1 ACAF in-vitro N=CNC(CCCCN)=C(O)O 100389328 YKUCLWFGTFMYIO-UHFFFAOYSA-N 173.216 0.597 0 1 ACAF endogenous,in-vitro Cc1cc(O)c(O)c(=O)cc1C(=O)O 1857746370 KEEYDIDBXUKLPH-UHFFFAOYSA-N 196.158 0.465 0 1 ACAF Nc1cnc2ocncc1-2 2356533821 UHRXQNLGPAVWOP-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=c1ccc2ocn[nH]c1=2 2356684466 RWYCTOVDTNPCQF-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF C=CC=C[C@@H](O)[C@@H](C)O 2356791295 GNWBKRGDJREVRW-RNFRBKRXSA-N 128.171 0.470 0 1 ACAF Cc1nc2ncnn2c(=S)n1C 26816990 YVWAJDLLQUEDFS-UHFFFAOYSA-N 181.224 0.501 0 1 ACAF N[C@@H](C[S@](=O)c1ccccc1)N=O 957933584 PTQGNHYJHDRFGO-OQPBUACISA-N 198.247 0.845 0 1 ACAF COC(=O)C1=CC[C@@H]2CC[C@@H]1N2C 100389799 MPSNEAHFGOEKBI-APPZFPTMSA-N 181.235 0.952 0 1 ACAF O=c1cn[nH]n2cccc12 2356283033 AKRUPFDZQXKJSG-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF C[C@@H]1C(=O)OC[C@@H]2[C@H]1CC[C@]2(C)O 2356473588 KCIYXMDQXNFJBA-OORONAJNSA-N 184.235 0.957 0 1 ACAF CC(=O)N[C@H]1CCCCN(C)C1=O 196187137 FOZAJSICPQYRFZ-QMMMGPOBSA-N 184.239 0.133 0 3 ACAF COC1=C(OC)CN(C)C=C1 13372444 MYDYIGNXMHUFGM-UHFFFAOYSA-N 155.197 0.950 0 1 ACAF biogenic,in-vitro Cn1nncc1[C@H]1CN2CCC1CC2 13453023 DVJDVAAMNXVEST-VIFPVBQESA-N 192.266 0.624 0 1 ACAF [O]c1cc2c(cc1O)N[C@@H](C(=O)O)C2 100770545 YHAPBGUGQAHLME-ZCFIWIBFSA-N 194.166 0.957 0 1 ACAF endogenous,in-man O=C1[C@H]2[C@@H]3C[C@H]4[C@H]2C(=O)[C@H]2[C@H]1[C@H]3[C@@H]42 195364223 WTUFOKOJVXNYTJ-FZYKPIEESA-N 174.199 0.512 0 1 ACAF CC=C[C@@H]1CO[C@@]2(C)NC(=O)NC[C@@H]12 2356417285 WVBZFBSAJPFZQS-KHQFGBGNSA-N 196.250 0.854 0 1 ACAF N#CN1[C@H]2CC[C@@H]1CC(=O)C2 17257380 ABNFNHUEWPDNCU-KNVOCYPGSA-N 150.181 0.663 0 1 ACAF CCN1C(=O)C=C(Cl)S1=O 45284387 YWJZIPJAYYQVGH-UHFFFAOYSA-N 179.628 0.592 0 1 ACAF On1cnnc2cccc1-2 2356283319 LCYPDPNODSRVSQ-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF COC(=O)[C@H]1[C@@H]2CCCC[C@H]1OC2=O 16918667 QNGYNLNQBVPUBQ-RNJXMRFFSA-N 198.218 0.891 0 1 ACAF NC(N)C(=O)c1ccccc1 142586013 MZBOFQKASKNTRJ-UHFFFAOYSA-N 150.181 0.113 0 1 ACAF C[C@@H](CO)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 86034545 JHIDFPUXRICDSW-SGIHWFKDSA-N 188.267 0.527 0 1 ACAF in-man C[C@H]1CC[C@H](N)C[C@H]1N 100049915 QTKDDPSHNLZGRO-LYFYHCNISA-N 128.219 0.461 0 1 ACAF N=c1ccn2ncocc1-2 2356284602 LNIPQRZLHSAGGP-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF N=c1ccc2cno[nH]c1=2 2356285044 ZYFAFXZWFLIJSR-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF [N]c1ccc(O)cc1O 100409550 MJYRSVRGPWEQAH-UHFFFAOYSA-N 123.111 0.798 0 1 ACAF COCCC[C@@H](N)N=O 957756841 UFMOHYMKPFYYJO-YFKPBYRVSA-N 132.163 0.464 0 1 ACAF CCO[P@](=O)(O)NC 58638679 NQEUCALVQNPXMK-UHFFFAOYSA-N 139.091 0.343 0 1 ACAF in-vitro CSCCC(NC(N)=O)=C(O)O 69488663 CLUQGRKEIXJKKZ-UHFFFAOYSA-N 192.240 0.693 0 1 ACAF endogenous,in-vitro N=c1cnoc2[nH]ccc12 2356518511 SHAIIQZZBKWTLV-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF O=C1C[C@H]2CC=CN12 39475402 YZBQHRLRFGPBSL-RXMQYKEDSA-N 109.128 0.505 0 1 ACAF in-vitro NC[C@@H](O)[C@@]12C=C[C@H](CC1)C2 100710781 SXCFOUQAPKTORC-HLTSFMKQSA-N 153.225 0.662 0 1 ACAF N=c1ccoc2n[nH]cc12 2356283575 TZJOBBCCTRMNHA-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C[C@@H]1OC[C@@]2(CN3CC[C@@H]2C3)O1 3779840 BKWTWVOXJHEHBQ-IWSPIJDZSA-N 169.224 0.454 0 1 ACAF Cc1nonc1-c1nc(S)n[nH]1 40979210 ZVPLCLVGRZSNMJ-UHFFFAOYSA-N 183.196 0.452 0 1 ACAF c1ccc2c(c1)[nH]c1[nH]cn[n+]12 103559670 UHMYOSZMUIJCFW-UHFFFAOYSA-O 159.172 0.630 0 1 ACAF in-vitro CC(=O)O[C@@H]1OC=C[C@H]2[C@@H]1CC[C@H]2O 169340059 PZGGRTJDKHZEGP-QEYWKRMJSA-N 198.218 0.807 0 1 ACAF C[N@+](N)(CC(=O)O)Cc1ccccc1 263620787 NDSXGEJMQJHFMW-GFCCVEGCSA-O 195.242 0.592 0 1 ACAF in-vitro COC(=O)[C@@H]1[C@@H](O)C[C@@H]2CC[C@@H]1N2C 113591056 QIQNNBXHAYSQRY-JBDRJPRFSA-N 199.250 0.003 0 1 ACAF Cc1ccoc2nnnc1-2 2356283739 ZQDZJPZMLIOORE-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC1=C(CCC(=O)O)COC1=O 2356718652 BNBWJJUDIYUSFU-UHFFFAOYSA-N 170.164 0.725 0 1 ACAF N[C@H](O)c1ccc(O)cc1 71329324 OJFFDSZRVHXQNL-SSDOTTSWSA-N 139.154 0.342 0 1 ACAF Nc1ncc2onccc1-2 2356284873 URULQLHGPCMSNY-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF NS(=O)(=O)c1ccc(N=O)cc1 5742847 NMCOEEKSSIVNAX-UHFFFAOYSA-N 186.192 0.732 0 1 ACAF in-vitro CC1=C[C@H](O)C=C[C@H]1O 13513380 LQCOHWADIZXTOZ-RNFRBKRXSA-N 126.155 0.224 0 1 ACAF in-vitro,metabolite C[C@@H]1C[C@H]2NC[C@@H](C1)O2 169332543 SVKOUMMNDQKYPA-XVMARJQXSA-N 127.187 0.731 0 1 ACAF N=Cc1cc2ccon2n1 2356283566 SMBACJGVXANZCN-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF COC(=O)C1C[C@@H]2CNC[C@@H](C1)C2 101689080 KKVXYSUHTSIQME-HTQZYQBOSA-N 183.251 0.795 0 1 ACAF C=C1NN(C)C(=O)C(C(N)=S)=C1C 957877306 ZTMYZTJFMGXTNW-UHFFFAOYSA-N 197.263 0.079 0 1 ACAF CC(=O)N1CCO[C@@]12N=NC(C)(C)O2 5848787 LFUUFLXYLWLFAW-MRVPVSSYSA-N 199.210 0.695 0 1 ACAF N=CNC(CCC(=O)O)=C(O)O 69488695 JLMSKTUJRRRIMZ-UHFFFAOYSA-N 174.156 0.333 0 1 ACAF endogenous,in-vitro N=c1[nH]c2cncc-2co1 2356284642 OIOWSHIJNAGCBE-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Nc1cocc2ncnc1-2 2356284875 UVRDTCIBQUDACT-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Nc1cnc2cncoc1-2 2356753603 LPCLRNDMVPBSQB-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=S(=O)(O)CCN1C=CC=CC1 2356784116 NHMXALNXWJDTMF-UHFFFAOYSA-N 189.236 0.260 0 1 ACAF NCc1cnn(O)c1Cl 95593317 XLQSRTOHPZFYPV-UHFFFAOYSA-N 147.565 0.233 0 1 ACAF Oc1c2nnnc-2nc2sccn12 101072517 QSDKOQXQNUDLSA-UHFFFAOYSA-N 193.191 0.391 0 1 ACAF CNC(=O)c1cc(C)nc(O)c1O 1857634066 XCQBZAYLFHCMOS-UHFFFAOYSA-N 182.179 0.161 0 1 ACAF N=Cc1ncn2occc12 2356305431 WBTHGIJCNGVKOU-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC=CC=C[C@@H](O)C[C@@H](O)CCO 2356382215 RDEMBVWNDISGTG-ZJUUUORDSA-N 186.251 0.613 0 1 ACAF CC=C[C@@H]1CO[C@]2(C)NC(=O)NC[C@@H]12 2356417288 WVBZFBSAJPFZQS-WEDXCCLWSA-N 196.250 0.854 0 1 ACAF N=C(N)NC=Cc1ccc(O)cc1 2356615513 JAULPBXKQZXELR-UHFFFAOYSA-N 177.207 0.846 0 1 ACAF C[C@@](O)(CO)[C@H]1CC[C@H](CO)CC1 238758666 AYKAYXCATARIHK-KXUCPTDWSA-N 188.267 0.528 0 1 ACAF OC1Nc2ccccc2N1 45283303 UEFBXAHJXDBOMF-UHFFFAOYSA-N 136.154 0.800 0 1 ACAF CNC(=S)[C@H]1CSCN1N=O 473114943 PMRFEARQLWINRR-SCSAIBSYSA-N 191.281 0.590 0 1 ACAF CSCCCC[C@@H](NO)C(=O)O 64624879 UCJWADAPVIQJLU-ZCFIWIBFSA-N 193.268 0.952 0 1 ACAF in-vitro O=C(NCO)c1ccc(Cl)cn1 231446491 CUOYMDYAGXGVOJ-UHFFFAOYSA-N 186.598 0.415 0 1 ACAF O=c1nc2n(c3c1CCC3)CCC2 29333469 DCPLYILXFWIOSE-UHFFFAOYSA-N 176.219 0.678 0 1 ACAF C[C@H]1C(=O)N2[C@@H](C(=O)O)CC[C@H]12 87528935 OGQXJNCMYDZGIJ-HSUXUTPPSA-N 169.180 0.080 0 1 ACAF in-vitro N=c1[nH]ncc2cocc12 2356283403 OLODLLXPFYYVSU-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF N=c1ccn2ccnc2o1 2356405346 QETQXOAYIJLIDG-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CCC12CN3CCN(CC(C3)[C@H]1O)C2 22874062 NPDDLKZIGVJINF-HSOILSAZSA-N 196.294 0.005 0 3 ACAF N=c1cc2cn[nH]cc-2o1 2356283727 YVKHGWBDHMFLDQ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Cc1nc2cnnc-2co1 2356284837 SIPPDVUDEZOTFL-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N=c1cnn2occc2c1 2356319770 FHBBEYSAJIFMBV-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC1(C)O[C@@]2(C)CC[C@@]1(O)C[C@@H]2O 100830155 PEWQMISWINPIPZ-UJNFCWOMSA-N 186.251 0.830 0 1 ACAF endogenous,in-man CN1CCC(C[C@H](N)N=O)CC1 957695239 NHDNHIMAEFICHJ-MRVPVSSYSA-N 171.244 0.770 0 1 ACAF Cc1cnc2cnnoc1-2 2356283554 RINLIKPSHVGEGO-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@@H]1N2C 100387824 QIQNNBXHAYSQRY-XSPKLOCKSA-N 199.250 0.003 0 1 ACAF endogenous,in-vitro c1ncc(N2C[C@@H]3C[C@@H]2CN3)cn1 101138005 XWJMSESMIIBXEB-JGVFFNPUSA-N 176.223 0.027 0 1 ACAF COC1=CC(=O)O[C@@]1(O)CC(C)C 2356686494 IHSMPASVXBYFRY-VIFPVBQESA-N 186.207 0.808 0 1 ACAF CC(=O)O[C@H]1CC[C@@H]2CC[C@H]1N2 13779731 BNWAMMIACLCTHQ-YIZRAAEISA-N 169.224 0.833 0 1 ACAF On1cc2cncc-2cn1 2356293665 OWKUDBFLARUIMS-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF Cc1ncc2oncnc1-2 2356738215 DTBRUIVYKOSFTQ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(C)C/C(=N\O)C(=O)O 104709271 BXFMNNVJFIGVDJ-FNORWQNLSA-N 145.158 0.947 0 1 ACAF in-vitro CCN1C(=O)C=C(Cl)[S@@]1=O 253679902 YWJZIPJAYYQVGH-JTQLQIEISA-N 179.628 0.592 0 1 ACAF Nc1ccc(C2=CCC(=O)NN2)cc1 958574813 MBGDLZIPJCWMQS-UHFFFAOYSA-N 189.218 0.634 0 1 ACAF Nc1nnoc2cccc1-2 2356638896 VURDQUHXDHUZPH-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC1=CC(Cl)=C[C@H](O)[C@H]1O 59064696 NNJPFUSOJVYIKX-BQBZGAKWSA-N 160.600 0.791 0 1 ACAF in-vitro C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C/C(=O)O1 169369368 SAZJFRBQDIBJEF-BIYYZGOZSA-N 198.218 0.156 0 1 ACAF C[C@@H]1O[C@H](C)CN(C)[C@H]1CN 2356707320 RQKRBOVLHJPSIQ-CSMHCCOUSA-N 158.245 0.053 0 1 ACAF CCCCNC(=O)C[C@H](N)N=O 957676397 NVUHBXAPLKKAMT-ZCFIWIBFSA-N 173.216 0.344 0 1 ACAF O=C(S)S 59063797 SKOLWUPSYHWYAM-UHFFFAOYSA-N 94.160 0.966 0 1 ACAF in-vitro CC(C)C[C@H](N)[C@@H](O)C(C)(C)O 584904898 BLMWTYBDSWORQD-JGVFFNPUSA-N 175.272 0.492 0 1 ACAF in-vitro OCC1=Cc2ccccc2O[C@@H]1CO 2356589902 WYFAIZAJRXRXGS-LLVKDONJSA-N 192.214 0.816 0 1 ACAF O=C(O)c1ccnc(-c2cn[nH]n2)c1 230584273 XGBRXPYFGYDEMS-UHFFFAOYSA-N 190.162 0.565 0 1 ACAF in-vitro O=Cc1cnc2n1C=CCC2=O 958003409 HSASKQJCDUTQJI-UHFFFAOYSA-N 162.148 0.753 0 1 ACAF N=c1cc2cc[nH]oc-2n1 2356305250 DNLPPEWGOWNZST-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC=C[C@@H]1CO[C@]2(C)NC(=O)NC[C@H]12 2356417286 WVBZFBSAJPFZQS-MRTMQBJTSA-N 196.250 0.854 0 1 ACAF Cn1c(F)cccc1=N 169334181 PSHYNANUYDVNDT-UHFFFAOYSA-N 126.134 0.644 0 1 ACAF Cc1oncc2cnnc1-2 2356283371 MPQKVBTVVFXJOS-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1conc2cnnc1-2 2356338032 KVFPUQLWWDISBM-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1nc2ccnoc-2n1 2356568578 DLKUEYMMHMNYGE-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC[C@H](O)c1nc2cnnc(O)c2[nH]1 586901692 XOPBZXZNJPJNKE-YFKPBYRVSA-N 194.194 0.502 0 1 ACAF C[C@@H]1O[C@H]1c1nc2c(N)ccnc2[nH]1 586917577 SJFRXSLSCPBZCG-MHTLYPKNSA-N 190.206 1.000 0 1 ACAF C[C@@H](F)[C@@H](N)c1nc2cnncc2[nH]1 587123134 HXKLJUQIWUFETK-CLZZGJSISA-N 195.201 0.711 0 1 ACAF C[C@H]1Cc2occ(O)c2C(=O)[C@@H]1O 2356725646 IZIUQTMGHIWCOB-RNHFCUEFSA-N 182.175 0.721 0 1 ACAF COC(=O)[C@@H]1C[C@H]2CCCN(C2)C1 26655415 LVFRLUJQLDLHOO-RKDXNWHRSA-N 183.251 0.891 0 1 ACAF C[C@H]1CN1C[C@@H](O)CC1CC1 28218067 AOCXIPTYJYSCKJ-OKKRDJTBSA-N 155.241 0.852 0 1 ACAF C[N+]1=C2CCCN2CCC1 34770648 SEJALHMMZYNGRY-UHFFFAOYSA-N 139.222 0.527 0 1 ACAF C[C@H]1OC(=O)/C=C\[C@H](O)/C=C\[C@H]2O[C@@H]12 169291976 LTZSTGONUVZIKC-BTNJNMEKSA-N 196.202 0.172 0 1 ACAF Cc1ccc(NC2=NCCN2)nc1 299853952 RXMGCWHETLRBAF-UHFFFAOYSA-N 176.223 0.761 0 1 ACAF N=c1ccc2no[nH]cc1-2 2356596971 YODYIVAOUYHVQC-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CCCC1=C[C@H](CO)OC1=O 2356617241 VSXDPQGEFUUZBK-SSDOTTSWSA-N 156.181 0.631 0 1 ACAF C[C@@H](N)C(=O)N1CCCC1=C(O)O 69486244 AIGYIMGDPQWIKT-RXMQYKEDSA-N 186.211 0.241 0 1 ACAF endogenous,in-vitro C=Cc1nn2ccnc2o1 2356283054 BMBDJKSDEPDROH-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF Cc1cnnc2conc12 2356283567 SNJQMBMORUNLLE-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF CCC[C@H]1CC(=O)N([C@H](C)C(N)=O)C1 34027535 SCGUKHNLKPVJGD-SFYZADRCSA-N 198.266 0.509 0 1 ACAF CN(C)C(=O)C1=CC[C@H]2CC[C@H]1N2C 100816654 VGGDVVLFUCNPST-WCBMZHEXSA-N 194.278 0.868 0 1 ACAF C/C(N)=C(/N)c1ccccc1O 100823375 OULZGBBYEVBHQQ-TWGQIWQCSA-N 164.208 0.998 0 1 ACAF endogenous,in-man N=c1ncc2cccon1-2 2356284534 GQXXBDFNBAZSDC-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF O[C@H]1[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C[C@H]1O 14806528 XZDKBXDSOIMBNM-TUUAOYNMSA-N 168.236 0.774 0 1 ACAF CCCC(=O)[PH](O)(O)CCCN 169713846 SMZLXCMPDSAAJX-UHFFFAOYSA-N 195.199 0.226 0 1 ACAF COc1ccc2c(c1)oc(=O)n2OC 206215802 JQZHTEBMHYGSFU-UHFFFAOYSA-N 195.174 0.662 0 1 ACAF Cc1cnc([C@@H](N)N=O)cn1 957756684 HWKAUYFYEQSMJL-LURJTMIESA-N 152.157 0.509 0 1 ACAF CC(=O)O[C@H]1CCC[C@@H]2COC(=O)[C@@H]21 103216738 AQFQEXYLPWNUFN-VGMNWLOBSA-N 198.218 0.891 0 1 ACAF O=C(O)/C=C/C1=CC=CC[C@@H]1O 238736017 YWNWJINIIOQBMP-GJIOHYHPSA-N 166.176 0.874 0 1 ACAF C[C@H](O)C=CC(=C[C@H](C)O)CO 2356569327 KWETYTFGFLMCQO-YUMQZZPRSA-N 172.224 0.223 0 1 ACAF CC[C@@H](C)C(NC(=O)CN)=C(O)O 69486921 BMDLGHOVLJDVSO-RXMQYKEDSA-N 188.227 0.393 0 1 ACAF endogenous,in-vitro N=c1cnoc2c[nH]cc12 2356605493 IIEGCPXYASQMET-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF O=C1N[C@@H]2C=CC=CC[C@@H]12 26274334 RVIFJBCICWXUDU-RNFRBKRXSA-N 135.166 0.617 0 1 ACAF CO[C@H]1OCC2(CCN(C)CC2)O1 27901677 LWGYJGOKRANPRP-QMMMGPOBSA-N 187.239 0.428 0 1 ACAF N[C@@H](CC(=O)N1CCCCC1)N=O 957695395 FHWSYPGNAWLDRF-SSDOTTSWSA-N 185.227 0.440 0 1 ACAF C[C@@H]1C[C@H](CO)C[C@H](CN)C1 13152089 OCRWQOBBCGSFAT-YIZRAAEISA-N 157.257 0.990 0 1 ACAF CCCc1cc(-c2nnn[nH]2)[nH]n1 28824287 FQGVBFKPIPPKKG-UHFFFAOYSA-N 178.199 0.542 0 1 ACAF C[C@@H]1C[C@H]2C(=C(O)C=C[C@H]2O)C(=O)O1 1772637599 LILRKZYCRFCTHF-FSDSQADBSA-N 196.202 0.681 0 1 ACAF CN1CCc2cncn2C1=S 14887327 OXVNSOXLMCVHBU-UHFFFAOYSA-N 167.237 0.504 0 1 ACAF endogenous,in-man CC(=O)C[C@H]1OC(=O)C=C1C 653762990 VETUPDBWDZGXTQ-SSDOTTSWSA-N 154.165 0.837 0 1 ACAF CC=C[C@H](O)[C@@H](C)[C@@H](O)CC(=O)O 2356695315 BURGXDFWYUVAGQ-CSMHCCOUSA-N 188.223 0.395 0 1 ACAF CCC[n+]1ccc(N)cc1 6138974 GTCDMBKNJFDSLO-UHFFFAOYSA-O 137.206 0.966 0 1 ACAF C[C@@H]1OC[C@]2(CCN(C)C2)O1 27883457 VZUXKQXNEMZLQZ-HTQZYQBOSA-N 157.213 0.454 0 1 ACAF Cc1ncc2cnnoc1-2 2356283630 VYWWHVNRQDZVBS-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CO[C@H]1C=CC2=CC(=O)O[C@@H]2C1 2356340869 ZNGZXLVMNCCHAT-JGVFFNPUSA-N 166.176 0.813 0 1 ACAF Oc1ncc2c[nH]ncc1-2 2356283278 KIZOJAVIXONWLP-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC=C[C@@H]1OC(=O)C=C[C@H]1O 2356498998 OKDRUMBNXIYUEO-RQJHMYQMSA-N 154.165 0.405 0 1 ACAF CO[C@H]1CCNC(=O)c2[nH]ccc21 2356799075 TYNSUAUKOPSTEO-ZETCQYMHSA-N 180.207 0.836 0 1 ACAF C[C@](O)(C(=O)O)P(C)(C)=O 59065436 DHSVEJKJFFGGGI-RXMQYKEDSA-N 166.113 0.402 0 1 ACAF in-vitro,metabolite C[C@@H](O)CCCC[C@@H](O)CC(=O)O 219814053 HVFMLKQASOUROH-HTQZYQBOSA-N 190.239 0.763 0 1 ACAF in-vitro O=C(NCc1ccco1)n1ccnn1 1857564552 FJKCBDKBIFTRTJ-UHFFFAOYSA-N 192.178 0.629 0 1 ACAF N=Cc1ccn2ncoc12 2356308848 DPNBDSREVBLKJV-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF c1cnc([C@@H]2CN3CC[C@H]2C3)cn1 13448208 AOKDDLNSLKZPSN-DTWKUNHWSA-N 175.235 0.896 0 1 ACAF C[C@@H]1CN2CCN=C2CS1 169332034 VKJFLOQSBPSHJL-ZCFIWIBFSA-N 156.254 0.836 0 1 ACAF C1[C@H]2[C@@H]3N[C@H]4[C@@H]2C[C@@H]2[C@@H]1[C@H]3[C@H]42 169373271 AWGULFDHHFSTLO-PBIVROILSA-N 147.221 0.859 0 1 ACAF N=c1ccn2oncc2c1 2356283738 ZPSWLUIEQHISQE-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Cc1nnnc2occc12 2356312911 NLMWJZIWCWBUKQ-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF C=Cn1nnc(C2=CCCN(C)C2)n1 13739821 UDJLPNPMOSITJT-UHFFFAOYSA-N 191.238 0.493 0 1 ACAF CSN1C(=O)C[C@@H]1OC(C)=O 39089909 BRIOEOPPVGIAAG-LURJTMIESA-N 175.209 0.386 0 1 ACAF Cc1ncc2cc(N)c(=O)n(C)c2n1 98208160 SSAYTTNQRVNWAL-UHFFFAOYSA-N 190.206 0.219 0 1 ACAF in-vitro N/C=C/S 100031424 JLZMZFJVTNYDOT-OWOJBTEDSA-N 75.136 0.346 0 1 ACAF in-vivo Cn1ccc(=N)s1 169332182 AAFOLOXJFQKJAI-UHFFFAOYSA-N 114.173 0.566 0 1 ACAF C[C@H]1CC[C@H]2C(=N)NC(=N)N[C@@H]2C1 26499874 AUPBKMAUDTWWPQ-RRKCRQDMSA-N 180.255 0.896 0 1 ACAF Cc1cn(C)cc(O)c1=O 145980059 YERBAPFICFJHKR-UHFFFAOYSA-N 139.154 0.399 0 1 ACAF O=C1OCCN2Oc3ccccc3[C@@H]12 1772646036 HQGJDZOAHPIJMI-VIFPVBQESA-N 191.186 0.894 0 1 ACAF Nc1cc2cnncc2o1 2356284504 FJIHVECYFNQLBE-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF Oc1cc2nnccn2c1 2356589401 HFZJHQLBWZJDDQ-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC=C(COC(C)=O)C(=O)O 2356619894 XSYZFBODOKESPU-UHFFFAOYSA-N 158.153 0.580 0 1 ACAF Cc1cnc2ocnnc1-2 2356283400 OJIXNIFFDFTRFW-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N#[N+]c1nc(CC(=O)O)c[nH]1 299818111 BTKUGRZDZYMMGK-UHFFFAOYSA-O 153.121 0.521 0 1 ACAF Cc1noc2cncc-2n1 2356283132 FAEGHTFEEMGIHR-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1ccc2oncnc1-2 2356442831 RGBOVJREQJLFJK-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=Cc1cn2cncc2o1 2356664218 MNYGFXSMHPVUGS-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC=CC1=C(Cl)[C@H](O)[C@@H](O)[C@@H]1O 2356794638 LHSOEXGWGBGIQD-CSMHCCOUSA-N 190.626 0.152 0 1 ACAF CC[C@H](C(N)=O)N(O)CC1CCC1 49111516 KFFJHWPUGCJEFI-MRVPVSSYSA-N 186.255 0.742 0 1 ACAF CC(C)[C@H](NC(=O)[C@@H](C)N)B(F)F 195081172 DDCAHQJRVRGBGT-RITPCOANSA-N 192.018 0.441 0 1 ACAF N[C@H](N=O)[C@@H]1COc2ccccc2O1 957756734 LCQSTDXXNOOWOS-DTWKUNHWSA-N 194.190 0.878 0 1 ACAF N=c1cnc2co[nH]c-2c1 2356283092 DCRBKMNFUMQEFK-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF O=Cc1n[nH]c2[nH]ccc12 2356283748 AGSJPWUIHKAGPQ-UHFFFAOYSA-N 135.126 0.704 0 1 ACAF COC1=NO[C@@H]2[C@@H]3CC[C@@H](C[C@@H]12)N3 100755110 TWPWKSHRHVIBOH-YWIQKCBGSA-N 182.223 0.486 0 1 ACAF Cc1ncc2connc1-2 2356626721 HGMBBOOJGSAJCG-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C1=NCN=N1 12503774 FFGRBWANQMLTQI-UHFFFAOYSA-N 69.067 0.438 0 1 ACAF in-vitro CNCCCN(C=O)c1cc[nH]c1 40979438 PWAHPDLRHBCVEU-UHFFFAOYSA-N 181.239 0.587 0 1 ACAF CC[C@@H](C)[C@@H]1NC(=O)[C@H](C)NC1=O 95910272 JDRIJDPCYNFZIT-VQVTYTSYSA-N 184.239 0.036 0 1 ACAF biogenic,in-vitro N[C@@H](C[S@@](=O)c1ccccc1)N=O 957933580 PTQGNHYJHDRFGO-AMIZOPFISA-N 198.247 0.845 0 1 ACAF Cc1nc(O)[nH]c1N 957942122 SNSOBNUNVOMCPB-UHFFFAOYSA-N 113.120 0.006 0 1 ACAF CCC[C@H](O)C1=C(C)[C@@H](O)OC1=O 2356800311 PXKHFRZXAMGWDI-XPUUQOCRSA-N 186.207 0.339 0 1 ACAF COC1=C(C(C)C)C(=O)O[C@H]1O 2356802138 RWUFSHWKIQBDRF-MRVPVSSYSA-N 172.180 0.418 0 1 ACAF CN1CCC[C@@H]([C@H](N)N=O)C1 957692787 FQDXFIVUGGDZLP-RNFRBKRXSA-N 157.217 0.379 0 1 ACAF CC(=O)[C@@H]1[C@@H](O)C=CO[C@@H]1C 169372079 AUCAJUVKIIVQTO-CSMHCCOUSA-N 156.181 0.485 0 1 ACAF OCCc1nc2cnc(Cl)[nH]c-2n1 586894537 KUWGBYYPTJPBLP-UHFFFAOYSA-N 198.613 0.493 0 1 ACAF NCc1cc(=O)c2cccc(O)c2o1 1857600701 HXDBOLLGGSSUBK-UHFFFAOYSA-N 191.186 0.957 0 1 ACAF C[C@@H]1Oc2cccc(O)c2[C@@H](O)[C@H]1O 2356787810 BRKZRNZFWQTUBZ-URUOUCFMSA-N 196.202 0.567 0 1 ACAF NC(=O)Nc1ccc([C@H](N)N=O)cc1 957756642 FIFDPQAFFBGINT-SSDOTTSWSA-N 194.194 0.901 0 1 ACAF Cc1cnnc2nocc12 2356283542 QPOUJUNFHGIHLP-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF C[C@H]1C[C@@H]2OC(=O)[C@@H]3C(=O)OC[C@H]1[C@H]23 299829182 UAXMDBXWWFRSAK-YMVPXFTJSA-N 196.202 0.357 0 1 ACAF CCCNC[P@](=O)(O)CN 299855500 BFOLTCOQDQOJOY-UHFFFAOYSA-N 166.161 0.130 0 1 ACAF COC(=O)CC=COC(C)=O 2356321443 NTUIQDQTOGRCPP-UHFFFAOYSA-N 158.153 0.626 0 1 ACAF Fc1c(C2CC2)n[nH]c1-c1nnn[nH]1 28824293 IALMENDAOFEPFH-UHFFFAOYSA-N 194.173 0.606 0 1 ACAF N=CN[C@@H](Cc1ccccc1)C(=O)O 69488519 GKAJHMJOABRCBW-VIFPVBQESA-N 192.218 0.879 0 1 ACAF endogenous,in-vitro O[C@@H]1[C@@H]2[C@H]3[C@H](O)[C@H]4[C@H]5C[C@H]([C@H]2[C@@H]53)[C@@H]14 195518457 RQPANVDSQXLBNR-TUXJXMJNSA-N 178.231 0.096 0 1 ACAF Nc1ncc2noccc1-2 2356284540 HDEVVMYKAXKHEV-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1c(O)cc(CC(C)(C)O)oc1=O 2356794318 HVUCMRHMGLGRQL-UHFFFAOYSA-N 198.218 0.967 0 1 ACAF CC(C)[C@@H]1C=C[C@](C)(O)[C@H](O)[C@@H]1O 2356804478 XGHAQANKWRPDSO-JLIMGVALSA-N 186.251 0.301 0 1 ACAF O=C1O[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C2)C3 169350500 IYOCRSOAYQUGEF-ODXREFDESA-N 182.219 0.853 0 1 ACAF N[C@H](CC1C=CCC=C1)C(=O)O 2018555 IZKPUUZAGQLNCR-MRVPVSSYSA-N 167.208 0.921 0 1 ACAF in-vitro CC[C@H](O)OC[C@H](C)O[C@@H](O)CC 113779408 SNAJJYBUNRAGEF-DJLDLDEBSA-N 192.255 0.865 0 1 ACAF COC(=O)C=C(C)CCO 2356456631 LQDTWKDEXHPJLV-UHFFFAOYSA-N 144.170 0.488 0 1 ACAF O=C1COC[C@H]2OCCC[C@@H]2O1 28885923 JUTHHQRVOOOAQP-NKWVEPMBSA-N 172.180 0.107 0 1 ACAF CC(C)(CCP(=O)(O)O)C(=O)O 29747211 SCXPEAQTFILILV-UHFFFAOYSA-N 196.139 0.665 0 1 ACAF CC1=C[C@@H](O)C=C[C@H]1O 13513378 LQCOHWADIZXTOZ-NKWVEPMBSA-N 126.155 0.224 0 1 ACAF in-vitro,metabolite C[C@@H](C[C@@H](N)C(=O)O)[P@](C)(=O)O 59065821 LLSWVOXJHFIPIU-CRCLSJGQSA-N 195.155 0.077 0 1 ACAF in-vitro,metabolite C[C@@]12C[C@@H]3C(=O)O[C@H](CO1)[C@H]3O2 2356720530 CLPLRRVKMWVWPU-SKHQTKALSA-N 170.164 0.063 0 1 ACAF CC1=CC[C@H]([C@@](C)(O)CO)C[C@@H]1O 2356769062 VUNSDEOQEDMXMD-GUBZILKMSA-N 186.251 0.447 0 1 ACAF COc1cc(CN)cc(CO)c1 84847646 QHFRYXZVWFXELF-UHFFFAOYSA-N 167.208 0.646 0 1 ACAF C[C@@H](N)CCCNCCCN 95578776 WBPWRRKPNVCJJL-MRVPVSSYSA-N 159.277 0.052 0 1 ACAF O=C1CCC(=O)NCC/C=C/CCN1 95663079 PWDYRPNJYPIRAH-OWOJBTEDSA-N 196.250 0.349 0 1 ACAF c1ccc(N2C[C@@H]3C[C@@H]2CN3)nc1 100068284 SXPJIQKJNBPVON-DTWKUNHWSA-N 175.235 0.632 0 1 ACAF c1cnn(-c2cnoc2)c1 2356283676 WUOJBVMPIHIQAK-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF OCC=CC=C[C@@H](CO)CC=CCO 2356431720 CDGVZVYABIRILP-LLVKDONJSA-N 198.262 0.638 0 1 ACAF O=NN1CCOC1=O 5134258 MDACSTFMCAQQET-UHFFFAOYSA-N 116.076 0.120 0 1 ACAF C=C1C=C(C)N2C(=N1)NN=C2C(=O)O 958003376 FAMGPQWLKNNROG-UHFFFAOYSA-N 192.178 0.077 0 1 ACAF C=C1NC(C)=Cn2nc(C(=O)O)cc21 958004489 CIKKRXJKDBGXDJ-UHFFFAOYSA-N 191.190 0.974 0 1 ACAF N=c1cc2cn[nH]oc-2c1 2356283502 QCZKIWGZNPMUMS-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@H]1C=C(CC(=O)[C@H](C)O)C(=O)O1 2356717792 XFFVATGTKQPOOV-WDSKDSINSA-N 184.191 0.198 0 1 ACAF NC[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1CN 1688253 PNVJCDFWKGDJBZ-JXUBOQSCSA-N 166.268 0.732 0 1 ACAF O=C(O)O[C@H]1C[C@H]2OC[C@H](O)[C@H]2C1 98207752 QZRYMCLGPOUYKP-MVIOUDGNSA-N 188.179 0.219 0 1 ACAF in-vitro Cc1cnc2ncnoc1-2 2356283084 CZIWCCFJKDYISS-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(C)[C@@H](NC=N)C(=O)O 69488545 BNUPSBDSLNASKZ-RXMQYKEDSA-N 144.174 0.292 0 1 ACAF endogenous,in-vitro CC(=O)N1C[C@H]2CN3CCC[C@H](O2)[C@@H]31 85996431 CGXUGFFFWCZWDQ-UTLUCORTSA-N 196.250 0.038 0 1 ACAF Cc1ccccc1[C@@H](O)CC(N)=O 14491227 LKTRKUPEDMMAQL-VIFPVBQESA-N 179.219 0.904 0 1 ACAF in-vitro CC[C@H](O)c1nc2cnncc2[nH]1 586900053 AMLUNFUQSDSWEO-ZETCQYMHSA-N 178.195 0.796 0 1 ACAF Oc1nc(O)c2cc3c(nc2n1)CC3 587562338 XGNCYJSWDDKFCK-UHFFFAOYSA-N 189.174 0.535 0 1 ACAF CO[C@@H]1C=CC2=CC(=O)O[C@H]2C1 2356340870 ZNGZXLVMNCCHAT-SFYZADRCSA-N 166.176 0.813 0 1 ACAF COC(=O)Cc1csc(=N)n1C 169309518 SXSFGGXUBYDKPB-UHFFFAOYSA-N 186.236 0.282 0 1 ACAF OCCc1nc2nc(Cl)c[nH]c-2n1 586894595 NSWRRLNQICEGFE-UHFFFAOYSA-N 198.613 0.493 0 1 ACAF Cc1cncc2nc(CCO)[nH]c12 586894868 WZUFAVCIVDPDSR-UHFFFAOYSA-N 177.207 0.801 0 1 ACAF OCC1=Cc2ccccc2O[C@H]1CO 2356589903 WYFAIZAJRXRXGS-NSHDSACASA-N 192.214 0.816 0 1 ACAF C[C@@H]1C[C@@H]2[C@@H](O)CCC(=O)[C@H]2C(=O)O1 2356608033 AOGHESGONXYZMW-JAKMQLQISA-N 198.218 0.278 0 1 ACAF Oc1c[nH]cc2cnnc1-2 2356681873 JNLCJGXHDIXTCO-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Nc1cocc2nncc1-2 2356761053 DLFLQVHWAJSIII-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1nn(C)c2c1N=CN1CCN=C21 27523191 QHJZUFKYZMITNR-UHFFFAOYSA-N 189.222 0.464 0 1 ACAF CC(=CCO)CC=C[C@](C)(O)CO 2356469309 IRUIGQKPFNFHOD-JTQLQIEISA-N 186.251 0.615 0 1 ACAF On1ncnc2cccc1-2 2356665885 FZORHABQUFSLTB-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF CC1=C[C@@H](O)C=C[C@@H]1O 13513373 LQCOHWADIZXTOZ-BQBZGAKWSA-N 126.155 0.224 0 1 ACAF in-vitro,metabolite [O]c1nccc(O)n1 144744369 HZUQREFRMUVPFU-UHFFFAOYSA-N 111.080 0.326 0 1 ACAF biogenic,in-vitro Cn1nnnc1[C@H]1CN2CCC1CC2 13453046 BZWPZBYEUWNYEP-QMMMGPOBSA-N 193.254 0.019 0 1 ACAF NCc1cnn(O)c1Br 95594100 OCYMDCZUBPZMRQ-UHFFFAOYSA-N 192.016 0.342 0 1 ACAF Cc1nc(-c2[nH]ccc(=O)c2O)no1 1857749623 FYTBMYPRKJFDQL-UHFFFAOYSA-N 193.162 0.439 0 1 ACAF N=c1cc2[nH]ncoc-2c1 2356283051 BJUNTSQXXHJNQV-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF N=c1[nH]cc2ncocc1-2 2356284909 WVESGQWYNOCRMB-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF O=C1CC[C@H]2[C@H](C1)C(CO)=C[C@@H]2O 2356328615 CRBSAZLIQYMCMG-AEJSXWLSSA-N 182.219 0.265 0 1 ACAF CC(C)=C[C@H]1OC(=O)C(=CCO)[C@H]1O 2356680841 WCBZDDLHCVJMJH-RKDXNWHRSA-N 198.218 0.158 0 1 ACAF Nc1ncn([C@]23CCCN(CC2)C3)n1 3791751 ZQQJVGLFLOXHSB-SECBINFHSA-N 193.254 0.055 0 1 ACAF CC(C)C1=CC=C(C(=O)O)[C@@H](O)[C@@H]1O 13548609 BUZNWVREDOAOGD-RKDXNWHRSA-N 198.218 0.315 0 1 ACAF in-vitro COCCCO[N+](=O)[O-] 40845159 LPRCYNURNIYLGX-UHFFFAOYSA-N 135.119 0.231 0 1 ACAF Cc1cc2ncnnc2o1 2356457514 SDTHTKDBLOBTNC-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF OCC[C@H](O)[C@H](O)Cc1ccccc1 60151169 NBMFDNRJHLWVHY-WDEREUQCSA-N 196.246 0.333 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2C[C@@H]1CN2C 100647379 QDLIBTCSVUNEMX-VGMNWLOBSA-N 169.224 0.642 0 1 ACAF N=c1oncc2[nH]ccc12 2356283082 CTXGUHSUQFKNCC-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Cc1noc2nccc-2n1 2356344669 OHDAEGPFIAGRMQ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1nc2cncc-2no1 2356422244 KIAHYZYVNSRYNK-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(C)C(=O)O[C@@H]1CN(C)CCO1 2356648842 RAAWJSCIRLJCEG-MRVPVSSYSA-N 187.239 0.474 0 1 ACAF Nc1ccc2nocnc1-2 2356686103 SJDWYSVYPREMMH-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@@H]1O[C@H]1c1nc2c(N)ncnc2[nH]1 586917655 UKAPHGXBLAUJMV-WVZVXSGGSA-N 191.194 0.395 0 1 ACAF N=c1occc2n[nH]cc12 2356283734 ZKEPEPLSWYUCAL-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CC(=O)O[C@H]1CC[C@@H]2CC[C@@H]1N2 100805478 BNWAMMIACLCTHQ-CIUDSAMLSA-N 169.224 0.833 0 1 ACAF C[C@@H]1OCC2=C(CCOC2=O)[C@H]1CO 1857612365 UTAJBEXGCXWGOE-XPUUQOCRSA-N 198.218 0.257 0 1 ACAF Nc1ccc2connc1-2 2356284556 IOUFFDNDELZBNU-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=c1cc2ocncc-2[nH]1 2356307709 MIPZWRBCTQGIJE-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF COCc1c(O)c(=O)cc(C)n1C 13558680 MUWFNDJYVFXETN-UHFFFAOYSA-N 183.207 0.546 0 1 ACAF O=C1CCCN1[C@H](P)CP 95618403 LQIAZOCLNBBZQK-ZCFIWIBFSA-N 177.124 0.685 0 1 ACAF endogenous,in-man C[C@@H](O)Cc1nc2c(N)ccnc2[nH]1 586889789 HBNZQBGRYVULSZ-RXMQYKEDSA-N 192.222 0.463 0 1 ACAF O=Cn1[nH]nc2cccc1-2 2356283145 GFCLHAPXUXPMHX-UHFFFAOYSA-N 135.126 0.354 0 1 ACAF N=Cc1cc2cnon2c1 2356283964 ILXPGLPVAZNMTL-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@@]1(CO)[C@H]2CCC(CO)=C[C@@H]21 2356326443 WZQMMOCXUYDGPT-LPEHRKFASA-N 168.236 0.944 0 1 ACAF O=C(O)C=C[C@H](O)CCCCCO 2356536526 NCEMXVVEHUOYMT-MRVPVSSYSA-N 188.223 0.541 0 1 ACAF Oc1cc2cncc-2[nH]n1 2356645718 CFBZOWUNMNJJPU-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC1(C)N(O)C=[N+]([O-])C1(C)C 38843612 IRGHOCJSYDMRIA-UHFFFAOYSA-N 158.201 0.787 0 1 ACAF CCOC(=O)/C=C\n1ccnc1 49803832 PFBNSWWZXGYJSV-HYXAFXHYSA-N 166.180 0.917 0 1 ACAF CN1O[C@H]2C[C@H]3CNC[C@H](C3)[C@@H]2C1=O 49938458 AUAFGPAFUSEDMV-JBDRJPRFSA-N 196.250 0.004 0 1 ACAF O=[n+]1[nH][nH]c2c1Cc1cccnc1C2 377819836 OHJPKZMWYGIDGM-UHFFFAOYSA-N 189.198 0.147 0 1 ACAF CCN(CC)C[C@H](N)N=O 957675209 VYMDGSNSLNROFB-ZCFIWIBFSA-N 145.206 0.379 0 1 ACAF O=C1OCCN2Oc3ccccc3[C@H]12 1772646035 HQGJDZOAHPIJMI-SECBINFHSA-N 191.186 0.894 0 1 ACAF c1cn(-c2ccoc2)nn1 2356561896 IYMQLDHIAGKTSB-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF Nc1cc2ncnc-2co1 2356284507 FPPQFDSURKMVTG-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@@H]1[C@@H]2C(=O)O[C@@H]2C[C@@]1(C)O 2356498360 SRAALVPFSJSJTL-MNCSTQPFSA-N 156.181 0.319 0 1 ACAF C[C@@H]1C[C@H]2C(=C(O)C=C[C@@H]2O)C(=O)O1 2356705968 LILRKZYCRFCTHF-QYNIQEEDSA-N 196.202 0.681 0 1 ACAF CCN1C(=O)C(C)=C(Cl)[S@@]1=O 253677708 KWXPAGNIWPNQJC-NSHDSACASA-N 193.655 0.983 0 1 ACAF CNC(=O)OC[C@H]1C[C@H]1N(C)C 473115236 QVBXPYTXSYFPBC-RNFRBKRXSA-N 172.228 0.293 0 1 ACAF C[C@]1(O)CC[C@@H]2C3COC(OC3)[C@@H]21 2356458232 IHLVXCQOQKQHDN-IATJVFDQSA-N 184.235 0.766 0 1 ACAF Nc1cnnc2occc12 2356711626 JOWCCNADAROMJG-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF Cn1oc2c(c1=O)CSCC2 28761560 FGKGUNIETBXCAD-UHFFFAOYSA-N 171.221 0.768 0 1 ACAF Oc1nc(O)c2ccc(CF)nc2n1 587368409 OOPLXKUQDSJJEP-UHFFFAOYSA-N 195.153 0.906 0 1 ACAF O=C(O)C1=CC[C@H](O)C(O)=C1 2356340971 CIJRGMXYGYWBAY-YFKPBYRVSA-N 156.137 0.204 0 1 ACAF On1cc2nccnc2c1 2356372657 JSRSUBSEJSAVAD-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF CC=C(C)C[C@H](N)C(=O)O 2356610374 ZJAGBNLNDKYYNL-LURJTMIESA-N 143.186 0.755 0 1 ACAF CO[C@H](C)[C@H](N)N=O 957756869 WJGKGNVFQFQKMK-QWWZWVQMSA-N 118.136 0.073 0 1 ACAF COC(=O)C=C(C)N(C)C 2356310811 NQGKRGQTHRGEEM-UHFFFAOYSA-N 143.186 0.625 0 1 ACAF CC(=CCO)[C@H](O)CCC(C)(C)O 2356452920 HUGUOUHNCAOWKL-SECBINFHSA-N 188.267 0.837 0 1 ACAF CN1CCC[C@@H]1COc1cncnc1 13652943 YNDCHCKPYHFVAW-SECBINFHSA-N 193.250 0.950 0 1 ACAF CC[C@@H](C(=O)O)[C@@H]1C[C@H]1N 1857770489 SFSQTXKZCOHPNZ-NGJCXOISSA-N 143.186 0.444 0 1 ACAF NCC[C@@H](N)[C@H](N)Cc1ccccc1 2356580177 PUQDKCCTNLDRFF-GHMZBOCLSA-N 193.294 0.233 0 1 ACAF CC(C)C(NC(=O)[C@H](C)N)=C(O)O 69486274 ZVWNHJMOEPHKDF-YFKPBYRVSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro CC(C)C[C@H](N)C(=O)NC=C(O)O 69487308 SBGOADGGRFXHHV-LURJTMIESA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro C/N=c1\cccc(F)n1C 169334182 ZDJQOQRSJUDWKW-VQHVLOKHSA-N 140.161 0.695 0 1 ACAF On1ncc2cccc-2n1 2356283049 BHXIWQPVKXQWRH-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF C[C@@]12C[C@H]3OC(=O)C[C@]3(CCO1)O2 95909895 QIUBALCNECIHCV-VDAHYXPESA-N 184.191 0.598 0 1 ACAF biogenic,in-vitro CC(C)C[C@H](N)[C@H](O)[C@H](C)CO 98207760 GUNDRKRTYHTHOS-HRDYMLBCSA-N 175.272 0.349 0 1 ACAF in-vitro [O]C(=O)O 100073262 ZHUXMBYIONRQQX-UHFFFAOYSA-N 61.016 0.095 0 1 ACAF in-vitro C=C1C=CN2C=C(CN)NC2=N1 957999538 MXRPRULPRCWSNF-UHFFFAOYSA-N 162.196 0.089 0 1 ACAF CSC(=O)[C@H](C)OC(C)=O 95619430 BYXWIZRQYXPTSL-BYPYZUCNSA-N 162.210 0.828 0 1 ACAF endogenous,in-man OCCCCc1cc(O)c(O)nn1 1772576316 JLIWKUJBJQWXIB-UHFFFAOYSA-N 184.195 0.203 0 1 ACAF On1nccc2nccc1-2 2356283387 NJEWVYBHJUUZAQ-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF c1cn(-c2cnoc2)cn1 2356283507 QDEIPMXEYBLPDL-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF N=c1cccc2ncon12 2356284472 CFIILHXYOUSJNU-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Nc1ncnc2nnsc12 36382846 HGCKUBHGWFECPB-UHFFFAOYSA-N 153.170 0.064 0 1 ACAF N=c1cccc2ocnn12 2356284432 AQNWSAKRQDMTNV-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC=CC(=O)O[C@@H]1CN(C)CCO1 2356400209 SZJBOCFCHABSAJ-SECBINFHSA-N 185.223 0.394 0 1 ACAF C=c1ccc(=C)cc1 64625090 NRNFFDZCBYOZJY-UHFFFAOYSA-N 104.152 0.507 0 1 ACAF in-vitro N[C@@H](N=O)C1CCOCC1 957756714 JXURXSNDNVMZEC-LURJTMIESA-N 144.174 0.464 0 1 ACAF c1cnn(-c2ccon2)c1 2356521835 NMSKWJNRULXCPH-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF CC=C[C@@H]1CN[C@@H](C(=O)O)C1 2356807742 YBQHMMDMTXCKCE-NKWVEPMBSA-N 155.197 0.625 0 1 ACAF O=[N+]([O-])C1=C[C@@H]2CNCC[C@@H]2S1 29039140 IBFYOXPVWQVTQK-RITPCOANSA-N 186.236 0.829 0 1 ACAF NC(=O)CN1C=CC=C/C1=C/N=O 213034309 JPBNNLSGGSABHU-ALCCZGGFSA-N 179.179 0.465 0 1 ACAF Cc1noc(C23CCN(CC2)C3)n1 24894 NHUBSAODMUQWLR-UHFFFAOYSA-N 179.223 0.725 0 1 ACAF CCN[P@@](=O)(O)OCC 58633666 WWWOVWHNZIPEII-UHFFFAOYSA-N 153.118 0.733 0 1 ACAF in-vitro C[C@H]1Cc2cc(N)cc(C(N)=O)c2O1 169348791 MXRQCWTYDXRECS-YFKPBYRVSA-N 192.218 0.691 0 1 ACAF N=c1o[nH]nc2cccc1-2 2356283663 WOTFAMUTHRMUJD-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC=C[C@@H](O)[C@H]1CCC(=O)O1 2356620884 HSLUVDZLTGWSDM-RNFRBKRXSA-N 156.181 0.629 0 1 ACAF NC(=O)C=CC1=NCCC1 2356630476 SJFPWBFXBOZGTB-UHFFFAOYSA-N 138.170 0.263 0 1 ACAF O=Cc1c[nH]c2ccnn12 2356761225 PZZUWHQABWPATF-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF c1ncn(C23C4C5C6C4C2C6C53)n1 1856507 RRNLBIYRVBRAKL-UHFFFAOYSA-N 171.203 0.355 0 1 ACAF O=C1C[C@@H]2CC[C@@H](C1)S2=O 102979334 TUZQVRKEROXVIJ-BQBZGAKWSA-N 158.222 0.629 0 1 ACAF COC1=NO[C@H]2C[C@@H]3CC[C@@H](N3)[C@H]12 194919616 YJSXUYVXMWPMIQ-YWIQKCBGSA-N 182.223 0.486 0 1 ACAF Oc1cnc2nccc-2[nH]1 2356283179 HGISGIOCXDPNRH-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF O=c1ncc2c[nH][nH]cc1-2 2356283563 SATFMNLHSKHXFG-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF Nc1ocnc2ccnc1-2 2356737537 BEPKLOIGDXKQJR-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1 28865903 HVFLBNZQPHSBRQ-ONGXEEELSA-N 189.262 0.798 0 1 ACAF N=C1NCCN1Cc1ccncc1 1857628455 GDYYNCOCTRHJIE-UHFFFAOYSA-N 176.223 0.422 0 1 ACAF N=c1ccc2nc[nH]c2o1 2356284561 JGVPYLLWTYJNEV-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Cc1nn(C)c2c1sc1nncn12 34750699 GXHXWYPFYXTSRC-UHFFFAOYSA-N 193.235 0.986 0 1 ACAF C1CCN2C[C@@H]3CON[C@H]3[C@@H]2C1 263601582 LHHRBIWZPVNRDS-HRDYMLBCSA-N 168.240 0.374 0 1 ACAF CC(=O)N1C=CCC1 13480247 CMFWLOPIOWBYCM-UHFFFAOYSA-N 111.144 0.752 0 1 ACAF endogenous,in-man OC[C@@H]1Nc2ccccc2C[C@@H]1O 1772609611 WHTAEULEPNCARI-UWVGGRQHSA-N 179.219 0.376 0 1 ACAF C1C[N@]2[N@@]3CCCC23C1 1857623925 SEKBAPQAQRVRTA-NPPUSCPJSA-N 124.187 0.803 0 1 ACAF COC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2 1857743365 ORUCJLPDUIZTCS-XHNCKOQMSA-N 183.251 0.938 0 1 ACAF C[C@@H](O)C=CC(=C[C@@H](C)O)CO 2356569322 KWETYTFGFLMCQO-HTQZYQBOSA-N 172.224 0.223 0 1 ACAF N=c1o[nH]cc2cncc1-2 2356755553 VVCRXWBJTRQPOT-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF NC1=CC[C@@H](C(=O)O)C=C1 100818387 KPIGAUGIHGRSAF-YFKPBYRVSA-N 139.154 0.490 0 1 ACAF N[C@H]1[C@@H]2[C@H]3[C@H](O)[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21 195351998 IMOPCBRWEUPLGQ-NQXGJXGDSA-N 177.247 0.062 0 1 ACAF O=Cc1cc2cn[nH]n2c1 2356283698 XIRALFBYRPYJGQ-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF Oc1cc[nH]c2cnnc1-2 2356284636 NTVDDEKQZGGSBY-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC1(C)[C@@H]2C[C@]1(O)CC(=O)[C@@]2(C)O 2356666378 XBUWUYIGNZJLMR-JUWDTYFHSA-N 184.235 0.487 0 1 ACAF N=c1[nH]cc2nc(C3CCC3)nc-2[nH]1 586884615 QLCQHVPTZPSTAL-UHFFFAOYSA-N 189.222 0.985 0 1 ACAF N[C@@H](N=O)C(=O)Nc1ccccc1 957756781 OVYMDUGTBNXKOQ-ZETCQYMHSA-N 179.179 0.676 0 1 ACAF C/C=C/[C@H]1OC(=O)C=C[C@H]1OC(C)=O 14653086 SXCIHQFSGVEIHK-HUGTUPKYSA-N 196.202 0.976 0 1 ACAF CC[C@@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1 27415927 UCBMMZUQOWFFKQ-MIMYLULJSA-N 195.262 0.829 0 1 ACAF C[C@@H]1OC(=O)/C=C\[C@@H](O)/C=C/[C@@H]2O[C@H]12 103218494 LTZSTGONUVZIKC-KAYOFAASSA-N 196.202 0.172 0 1 ACAF C/C=C(\C)S(=O)(=O)NC 299837473 OPZVCTAGIKFQEX-SNAWJCMRSA-N 149.215 0.459 0 1 ACAF Oc1[nH]ccc2ncnc1-2 2356342406 TYFQSEHNFPRHKO-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CCN1C(=O)CC(=O)N2N=CS[C@@H]12 28768885 VGWXOCXHIQGPLT-ZETCQYMHSA-N 199.235 0.041 0 1 ACAF CCc1ncn2c(S)nncc12 29410392 LQTHMGWCUXRPPH-UHFFFAOYSA-N 180.236 0.975 0 1 ACAF COc1noc2c1CCN(C)CC2 95589417 CDQYOYMCJUJUGK-UHFFFAOYSA-N 182.223 0.714 0 1 ACAF c1nnc2c[nH]cc2n1 2356506192 FBQWSKHQKVGPRT-UHFFFAOYSA-N 120.115 0.353 0 1 ACAF N=Cc1nc2cccn2o1 2356778887 GTJVJIJYHRWFNH-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC(=O)[C@H](C)N=O 3870711 HWVHPDJSBJNKCK-VKHMYHEASA-N 101.105 0.730 0 1 ACAF O=C(O)C1=NC=COC1 31495128 SYTGUXGLBXTALU-UHFFFAOYSA-N 127.099 0.013 0 1 ACAF biogenic,in-vitro CN1C=CC[C@@H]2[C@H]1N2C#N 100924563 UCYZKUSWARIYJJ-KTWZPZHPSA-N 135.170 0.327 0 1 ACAF N=C1C(Cl)=C(O)O[C@H]1O 101007079 DVXWWTQSCMWHFK-SCSAIBSYSA-N 149.533 0.321 0 1 ACAF CCC1=C[C@H](C(=O)O)ON1 958574758 BFJGNDCYPNFTIX-RXMQYKEDSA-N 143.142 0.268 0 1 ACAF Cc1ccc2nnnoc1-2 2356283384 NCXMRBQYUYGQPP-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H](CCOn1cccn1)N(C)C 95596699 GBAFYHSHUNTLNB-SECBINFHSA-N 183.255 0.652 0 1 ACAF CC=CC=C[C@H]1OC(=O)C=C[C@H]1O 2356334861 OOQUCJPSNWQKFG-RKDXNWHRSA-N 180.203 0.961 0 1 ACAF CCN(C)Cc1cnc(C)nc1N 5839322 UMZINNCUCWRLDQ-UHFFFAOYSA-N 180.255 0.819 0 1 ACAF in-vivo O=[N+]([O-])O[C@@H]1C[C@@H]2CC[C@@H]1[C@@H]2O 101340655 WRQQCUWBIYIPGE-VWDOSNQTSA-N 173.168 0.354 0 1 ACAF CC(=O)CC1=C[C@@H](O)[C@H](C)OC1=O 2356631802 OSUVUWXVONVXOE-POYBYMJQSA-N 184.191 0.198 0 1 ACAF Oc1cc2nc[nH]nc-2c1 2356698330 RMBYCZPZIATLBE-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CO[C@@H]1C[C@@H](OC)[C@@H](N)[C@@H](C)O1 14420701 VAPLTJSYNBYQDO-NGJRWZKOSA-N 175.228 0.110 0 1 ACAF CCCCNC(=N)NC(=O)NC 70463271 BQWVUIAESBARIM-UHFFFAOYSA-N 172.232 0.240 0 1 ACAF C[C@@H]1CCC2=NCCN21 169327159 AXJSHJVWNWWAFH-ZCFIWIBFSA-N 124.187 0.883 0 1 ACAF CN1CCC2=CC[C@H](O)C[C@@H]21 299823804 AKIJFXULDFXJQR-IUCAKERBSA-N 153.225 0.772 0 1 ACAF SC1=NC=NC2=NC=N[C@@H]12 5836941 PWSNXAPZLADYRQ-GSVOUGTGSA-N 152.182 0.166 0 1 ACAF CN1CCN=C1Cc1cccnc1 13487902 YXPIBYSOCFGTHG-UHFFFAOYSA-N 175.235 0.968 0 1 ACAF C[C@@H]1C=CC=NC1=O 39698366 XSMJPWQCLKZBIC-RXMQYKEDSA-N 109.128 0.790 0 1 ACAF O=C(NC1=NNC2=CC=C[C@H]21)C1CC1 40977299 RYUUEMRVNZONDM-SSDOTTSWSA-N 189.218 0.499 0 1 ACAF COC1=NO[C@H]2C[C@@H]3CC[C@H](N3)[C@@H]12 100771190 YJSXUYVXMWPMIQ-DKXJUACHSA-N 182.223 0.486 0 1 ACAF Cc1cnoc2ncnc1-2 2356284661 PJFZLSIFYYSKKN-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=O)CC1=C[C@H]([C@@H](C)O)OC1=O 2356691096 XMQWHCLRSSKUPV-HTRCEHHLSA-N 184.191 0.198 0 1 ACAF O=C(O)[C@H]1C=CC([N+](=O)[O-])=CC1 26258371 BXEZCMYAQRZNBN-YFKPBYRVSA-N 169.136 0.808 0 1 ACAF CC[C@@H](C)[C@H](N)C(=O)N1CCCN1 28135191 PZNSLCMMMORGNC-SFYZADRCSA-N 185.271 0.097 0 1 ACAF NC[C@@H](O)[C@@H]1C[C@H]2C=C[C@@H]1C2 40724040 YRQLHPAOXUNHLC-JQCXWYLXSA-N 153.225 0.518 0 1 ACAF CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1=O 64527154 GRFVWXQJEITYKK-ULAWRXDQSA-N 195.218 0.169 0 1 ACAF C[C@@H]1[C@@H]2CC(=O)O[C@H]2C[C@]1(C)O 2356728272 DZQCSLAJKGYOAF-XKBZYTNZSA-N 170.208 0.709 0 1 ACAF N=c1cc2occnc-2[nH]1 2356546484 MHGNYFYGXQTCSZ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@H]1CC[C@@]2(C[C@@H]3OC(=O)C[C@@H]3O2)O1 14922246 XNJDUGALSDZUTA-CHIQAWFVSA-N 198.218 0.986 0 1 ACAF biogenic,in-vitro CC[C@@H](O)O[C@H](C)CO[C@@H](O)CC 36387829 SNAJJYBUNRAGEF-HLTSFMKQSA-N 192.255 0.865 0 1 ACAF CN(C)C[P@](C)(=O)O 95580437 MEHUDKOPOVDBRE-UHFFFAOYSA-N 137.119 0.406 0 1 ACAF CCc1ncn2c(O)nncc12 29462931 RGTMPODFCVGLDV-UHFFFAOYSA-N 164.168 0.392 0 1 ACAF CC(C)N1CCO[C@@H]([C@@H](N)N=O)C1 957693738 XDIRUGASIIAENQ-SFYZADRCSA-N 187.243 0.147 0 1 ACAF CC[C@]1(CN)C=C(C)NO1 958574761 BVAUXMROGIGVFS-SSDOTTSWSA-N 142.202 0.533 0 1 ACAF CC=CC=C(CO)[C@H](O)[C@@H](C)O 2356688934 RRFNHQIEVWBAEI-VXNVDRBHSA-N 172.224 0.223 0 1 ACAF O=C1O[C@@H]2C=C3CO[C@@H]4OC=C1[C@@H]2[C@@H]34 2356705507 QZDGZPIXUGBYKB-BDNRQGISSA-N 192.170 0.355 0 1 ACAF CCN(COC)N=O 5650344 SRCBMONTDYZTOB-UHFFFAOYSA-N 118.136 0.594 0 1 ACAF Cn1nc(C2CC2)cc1[C@@H](O)CO 1857577632 BWALSFRBQBBCHE-VIFPVBQESA-N 182.223 0.323 0 1 ACAF COc1c(F)ccc[n+]1C 96938843 KPHAYCAIIQXSSW-UHFFFAOYSA-N 142.153 0.659 0 1 ACAF C[C@@]1(O)C=C[C@H]2CC[C@H]1[C@@H]2O 105501473 MBCSIIFDOIVMMX-BZNPZCIMSA-N 154.209 0.694 0 1 ACAF c1cn(-c2cnco2)cn1 2356283668 WPZPLGDHPTZEPG-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF Nc1cc2cocnc-2n1 2356284531 GMRNAPZHMLTJQV-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=NC1=C2NON=C2C[C@@H](O)C1 104031502 HCHFKGIKYTXAMF-VKHMYHEASA-N 169.140 0.010 0 3 ACAF COc1nc(SC)nc2ccnn12 26503405 JEPGZSCEZKDOJC-UHFFFAOYSA-N 196.235 0.855 0 1 ACAF CC1=N[C@@H]2CCSC[C@H]2C(=O)N1 28526547 MWNZUHRKNPCRKY-RNFRBKRXSA-N 184.264 0.656 0 1 ACAF N=Cc1cc2nccn2o1 2356546359 IUBSGEZAYQZQPG-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@@]12CCCC[C@H]1[C@@H](C(N)=O)C(=O)O2 17423101 QMEOPURJUMOBSX-MHYGZLNHSA-N 197.234 0.594 0 1 ACAF CN1CCC[C@H]1COc1cccnn1 26656212 WGUYRIZRWZNAIR-VIFPVBQESA-N 193.250 0.950 0 1 ACAF O=C1O[C@@H]2C=C3CO[C@@H]4OC=C1[C@@H]2[C@H]34 2356705508 QZDGZPIXUGBYKB-CHIQAWFVSA-N 192.170 0.355 0 1 ACAF CC=C[C@H](O)[C@H](C)[C@H](O)CC(=O)O 2356695314 BURGXDFWYUVAGQ-BIIVOSGPSA-N 188.223 0.395 0 1 ACAF CN(C)C(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2 26567210 UDBDFXRMZNLBFC-VGMNWLOBSA-N 198.266 0.968 0 1 ACAF CC1=NC2(CCN(C)CC2)CO1 27981001 VGPXROMBXGVRRS-UHFFFAOYSA-N 168.240 0.899 0 1 ACAF C/C(=C/CCOP(=O)(O)O)CO 29133146 XLZJJEISIZAARO-UTCJRWHESA-N 196.139 0.424 0 1 ACAF Cc1nncc2conc12 2356468198 UBCQPIGQZZOIOD-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF C[C@@H]1OC[C@H](CN(C)C)O1 2015674 KHUCQBZVGWVHNJ-RQJHMYQMSA-N 145.202 0.309 0 1 ACAF C1=NN=CC1 64624363 NILYRCYRBPDITI-UHFFFAOYSA-N 68.079 0.447 0 1 ACAF in-vitro N[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 100388326 FCYFJGGJCJDCPB-MVIOUDGNSA-N 153.181 0.220 0 1 ACAF C/C=C1\Nn2cc(CCN)nc2S1 957877273 GUVCKHIYGRMKBB-FARCUNLSSA-N 196.279 0.895 0 1 ACAF O[C@@H]1[C@H]2C=CC=CC2=N[C@@H]2CCCN21 2356360765 NQHAFBYFZXVNIZ-INTQDDNPSA-N 190.246 0.924 0 1 ACAF CN1CC=C(n2ccnn2)CC1 29483154 ZLCLVTLXNSWILI-UHFFFAOYSA-N 164.212 0.455 0 1 ACAF C[n+]1ccccc1CN=O 169712534 MHOAUIZFSQGCNM-UHFFFAOYSA-N 137.162 0.778 0 1 ACAF CCC(=O)O[C@H]1CN(C)CCO1 2356318770 XCRXCUGBGDHICT-QMMMGPOBSA-N 173.212 0.228 0 1 ACAF c1nnnc2c[nH]cc12 2356283355 LWTZMECSSQBGLV-UHFFFAOYSA-N 120.115 0.353 0 1 ACAF Cn1ncc([C@@H]2CN3CC[C@H]2C3)n1 4767 BPFXQVPDQWEYFA-JGVFFNPUSA-N 178.239 0.234 0 1 ACAF CCOc1nc(=O)c2ccncc2[nH]1 214091178 DCWBFOYEQOBQRC-UHFFFAOYSA-N 191.190 0.717 0 1 ACAF CC=CC1=C(C)[C@H](O)C(=O)O1 2356324374 QTXWAPQKJSBPEW-ZETCQYMHSA-N 154.165 0.754 0 1 ACAF Nc1cc2ncnoc-2c1 2356357732 LGPALGBBJFXAER-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF OCC[C@@H](F)CF 116409593 MKPLEYDGHWZKOS-SCSAIBSYSA-N 110.103 0.676 0 1 ACAF C=Cc1nc2nccn2o1 2356283236 JMZLLICUVSBQMD-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF O=c1cc2[nH][nH]ccc-2n1 2356283585 UDHJWZRCYUENKP-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF N=c1ccoc2cncn12 2356709301 XKMXAGYNBBWGTG-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Nc1sc(O)nc1O 958045407 OXSTYZWQHDEOCL-UHFFFAOYSA-N 132.144 0.137 0 1 ACAF COc1cccc2c1CNC(N)=N2 29131619 MVPVDJXGRYLQCT-UHFFFAOYSA-N 177.207 0.745 0 1 ACAF O=c1cccc2n1C[C@@]13CNC[C@@]21C3 101445912 BCKYGOTUAXRCJM-MNOVXSKESA-N 188.230 0.093 0 1 ACAF COC[n+]1ccn(C)c1CN=O 169712975 URAIXWSQQQZTSC-UHFFFAOYSA-N 170.192 0.183 0 1 ACAF Cc1nccc2[nH]c(CCO)nc12 586894451 GITOWVKCVHDEOV-UHFFFAOYSA-N 177.207 0.801 0 1 ACAF COc1cncc2nc(CCO)[nH]c12 586894762 UCRIHPCWAGMXLX-UHFFFAOYSA-N 193.206 0.501 0 1 ACAF CNC(=O)c1oc(C)cc(=O)c1O 1857750895 PPFCPMWKLIDCFE-UHFFFAOYSA-N 183.163 0.013 0 1 ACAF N=c1ccon2ccnc12 2356748053 PUHFYWIPMQUAEE-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(=O)O[C@H]1C[C@H]2C[C@@H]1CN2C 13456315 QDLIBTCSVUNEMX-HLTSFMKQSA-N 169.224 0.642 0 1 ACAF C1=CC2=c3ccccc3=N[C@H]2C=C1 38792128 RPQOUNREXIWOPP-NSHDSACASA-N 167.211 0.965 0 1 ACAF in-vitro CC(C)[C@@H](N)C(=O)NC=C(O)O 100388801 VRGYAFOJFDBRRB-ZCFIWIBFSA-N 174.200 0.001 0 1 ACAF endogenous,in-vitro NC(=O)CN1C=CC=C/C1=C\N=O 139510607 JPBNNLSGGSABHU-FNORWQNLSA-N 179.179 0.465 0 1 ACAF CCC=C(C)[C@H](O)[C@@H](C)C(N)=O 2356716374 KYKBHRVKONYRBO-SFYZADRCSA-N 171.240 0.825 0 1 ACAF C[C@@H]1CCCCN1C[C@@H](N)N=O 957689019 BTCDQPKVHRXTQM-SFYZADRCSA-N 171.244 0.912 0 1 ACAF C[C@@](N)(CCCCCCN)C(=O)O 98207890 ZSOMLUKLVIXWFO-SECBINFHSA-N 188.271 0.698 0 1 ACAF in-vitro N=c1ccn2cncc2o1 2356452458 QNQOYHSIEMLJFM-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Cc1ccc2nonnc1-2 2356606135 DZBBIPMIPCCYBX-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF COC(=O)CCC(=O)N1C[C@H]1C 6437895 WXDSVKZIHNLBES-VJSCVCEBSA-N 171.196 0.170 0 1 ACAF COC(=O)c1cc([C@@H](O)OC)co1 2356400444 ZLAUDCXSQKRXTA-ZETCQYMHSA-N 186.163 0.704 0 1 ACAF C[n+]1cccc(CCCO)c1 34484334 ORWMXCFQCKWVBX-UHFFFAOYSA-N 152.217 0.436 0 1 ACAF Cc1ncc2ncnoc1-2 2356283589 UQINSNUNVWWQFZ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=C(O)N1CCCC1=O 12494407 DQAKJEWZWDQURW-UHFFFAOYSA-N 129.115 0.287 0 1 ACAF in-vivo Cc1cn([C@@H]2CN3CCC2CC3)nn1 13453050 MJWAFBSSRVQGRA-SNVBAGLBSA-N 192.266 0.853 0 1 ACAF CC(=O)CC(=O)CC(=O)CC(C)=O 14614375 MXBULAUIYCGYJY-UHFFFAOYSA-N 184.191 0.473 0 1 ACAF CN(C)[C@@H]1CCc2n[nH]cc2C1 27553792 PMISGBUHFQQQBU-MRVPVSSYSA-N 165.240 0.829 0 1 ACAF O=C1O[C@H]2C=C[C@H]1[C@@]1(CCOC1=O)C2 102920042 VGVLMHYNQBMKKH-NYNCVSEMSA-N 194.186 0.421 0 1 ACAF CC(=O)Oc1cn[nH]c1 34547914 ICQDUCCVPTUNTD-UHFFFAOYSA-N 126.115 0.335 0 1 ACAF C=CC=C[C@H](O)[C@H](C)O 2356791292 GNWBKRGDJREVRW-BQBZGAKWSA-N 128.171 0.470 0 1 ACAF C[C@H]1CC2C[C@@H](C)C(=O)N2C1=O 27553683 VCVOSMKSUIWFPH-MEKDEQNOSA-N 167.208 0.790 0 1 ACAF C[n+]1cccc2c1CCc1cn[nH]c1-2 169320678 XQXMGXZKDQULTA-UHFFFAOYSA-N 186.238 1.000 0 1 ACAF CC(C)N1CCO[C@@H]([C@H](N)N=O)C1 957693736 XDIRUGASIIAENQ-HTQZYQBOSA-N 187.243 0.147 0 1 ACAF COC1=CC(=O)OC1=C(C)CO 2356367504 AEBHNZKXZVFYHY-UHFFFAOYSA-N 170.164 0.340 0 1 ACAF C[C@H]1C[C@H]1C(=O)N1C[C@@H]2CNC[C@H]2C1 96273330 HFIMLFRJUJSWHZ-AATLWQCWSA-N 194.278 0.320 0 1 ACAF CC[C@@H](C)[C@@H](C)[C@H](O)CN 40506281 ZGBXENYCJBQTCS-BWZBUEFSSA-N 145.246 0.988 0 1 ACAF N=CN1CCC[C@H]1C(=O)O 69488521 CDJCMXBBVRPGEI-YFKPBYRVSA-N 142.158 0.142 0 1 ACAF endogenous,in-vitro C[C@@H]1C[C@@]12CCOC2=O 26718247 FQIBVSQKGHYUKI-VDTYLAMSSA-N 126.155 0.960 0 1 ACAF in-vivo Cc1noc([C@H]2CN3CCN2CC3)n1 26641056 WZHVNGDEIMDVHO-MRVPVSSYSA-N 194.238 0.050 0 1 ACAF CC(C)C(NC=O)=C(O)O 69488782 DWXHAOXAXMFVSR-UHFFFAOYSA-N 145.158 0.674 0 1 ACAF endogenous,in-vitro COC(=O)[C@@H]1N=CSC[C@]1(C)O 1626243 LPNVXPBPWVQIMS-FSPLSTOPSA-N 189.236 0.054 0 1 ACAF O=C1CC[C@@H]2[C@@H](O)C=C(CO)[C@@H]2C1 2356328616 CRBSAZLIQYMCMG-GUBZILKMSA-N 182.219 0.265 0 1 ACAF Nc1ccc2noncc1-2 2356573384 LRIYFGAIPQYCIN-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@@H](O)C(=O)c1ccc(CO)o1 2356846173 OKWLGXIQWNSQJM-RXMQYKEDSA-N 170.164 0.335 0 1 ACAF CCC[C@@H]1CC(=O)N([C@@H](C)C(N)=O)C1 34027532 SCGUKHNLKPVJGD-JGVFFNPUSA-N 198.266 0.509 0 1 ACAF CNC1=NC[C@H](C(=O)O)CC1 299823878 ABKWRNOGFQFNRG-RXMQYKEDSA-N 156.185 0.099 0 1 ACAF C[C@H](F)[C@@H](N)c1nc2cnncc2[nH]1 587123150 HXKLJUQIWUFETK-MHTLYPKNSA-N 195.201 0.711 0 1 ACAF CC(C)C1=C[C@@H](CN)ON1 958575136 VHCHPTSNGREDRM-LURJTMIESA-N 142.202 0.388 0 1 ACAF CC(=O)C[C@H](O)[C@@H]1[C@H](C)[C@@H]1C(C)=O 2356728563 NAMPBMNNPBGYHL-NEPJDUFXSA-N 184.235 0.798 0 1 ACAF Clc1nnn([C@H]2CN3CC[C@H]2C3)n1 3791735 AGJMPEONEPIOMW-WDSKDSINSA-N 199.645 0.203 0 1 ACAF SC1=NC=NC2=NC=N[C@H]12 5838121 PWSNXAPZLADYRQ-VKHMYHEASA-N 152.182 0.166 0 1 ACAF NCCC[PH](O)(O)C1=CCCO1 82035058 FYESBORTOHTWIP-UHFFFAOYSA-N 193.183 0.161 0 1 ACAF c1ncc2c(n1)[C@H]1CC[C@H](C2)N1 100817806 BCUBVIUYBHOZBQ-HTQZYQBOSA-N 161.208 0.826 0 1 ACAF Oc1cnc2ncc[nH]c1-2 2356284451 BELXQUZKBQCTSJ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N=c1ncc2co[nH]cc1-2 2356285017 ZDSAJQJTQNMCEO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF COc1cc(CCCCO)oc(=O)c1 2356720079 PQSGKJRWOGAELU-UHFFFAOYSA-N 198.218 0.963 0 1 ACAF CS[C@H]1[C@H](C)O[C@H](O)C[C@H]1O 2047438 PUECVJLJBFVUMI-VZFHVOOUSA-N 178.253 0.206 0 1 ACAF CN1C=C(Br)N(O)N1 84668150 FPMNDJUERWUZFO-UHFFFAOYSA-N 180.005 0.236 0 1 ACAF Nc1cc2ccnc-2no1 2356284985 YLIBLLVYMOECTL-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CN1CC[C@@]2(O)OCCC[C@H]2C1 105013447 KFMITKWTVILOJC-DTWKUNHWSA-N 171.240 0.437 0 3 ACAF CC(C)CN1CC(=O)N=N1 1772656247 MPKUEVJINDCPTQ-UHFFFAOYSA-N 141.174 0.852 0 1 ACAF CC=CC=C[C@@H](O)C[C@@H](O)CO 2356703812 VKUMIEKAWAZTMV-RKDXNWHRSA-N 172.224 0.223 0 1 ACAF CC1=NN[C@@H](C)N=N1 40506013 LKQNEFXKCOFFCO-GSVOUGTGSA-N 112.136 0.721 0 1 ACAF O[C@@H]1C=CC(Cl)=C(Cl)[C@@H]1O 85592037 ZACSPPANHVXEEL-INEUFUBQSA-N 181.018 0.967 0 1 ACAF in-vitro N=c1[nH]nc2cccc-2o1 2356284670 QARRELRIVIYKGO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC=C1C(=O)NC(=O)[C@H]1C 2356616875 JLAQEZKQOIVCTK-BYPYZUCNSA-N 139.154 0.225 0 1 ACAF O=Cn1cc2cn[nH]c2c1 2356341512 QSAPRRAREJJBRO-UHFFFAOYSA-N 135.126 0.403 0 1 ACAF N=Cc1nn2cccc2o1 2356375725 JODVXPUECONSDQ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF O[C@H]1C=CC=C(Cl)[C@@H]1O 4978609 CEKJBAXHIQWXBY-WDSKDSINSA-N 146.573 0.401 0 1 ACAF in-vitro C[C@H]1C=CN[C@@H]1C(=O)O 12504034 ZVJPMCWYCLEWPG-WHFBIAKZSA-N 127.143 0.193 0 1 ACAF in-vivo CC(=O)O[C@@H]1OC=C[C@@H]2[C@@H]1CC[C@H]2O 49110155 PZGGRTJDKHZEGP-RGOKHQFPSA-N 198.218 0.807 0 1 ACAF Cc1noc([C@H]2C[C@@H]3CC[C@@H]2N3)n1 103589379 DCXSASGOFIVZCG-FXQIFTODSA-N 179.223 0.986 0 1 ACAF in-vivo C[C@H]1CCC2=NCCN21 169327160 AXJSHJVWNWWAFH-LURJTMIESA-N 124.187 0.883 0 1 ACAF CO[C@@H]1C=C[C@@H]2CC(=O)O[C@H]2O1 2356829672 JAZGQWJNJDFLTE-DTLFHODZSA-N 170.164 0.435 0 1 ACAF C=C1C=C(CN)n2nc(C)cc2N1 958582234 HMKDRWNDHJXLFC-UHFFFAOYSA-N 176.223 0.930 0 1 ACAF COC(=O)[C@]12CCCN(CC1)C2 13824103 VKAXQCQHGFANDY-SECBINFHSA-N 169.224 0.645 0 1 ACAF CN(C)CCOC(=O)N(C)C 34470132 CKFCYMDUKBIIHV-UHFFFAOYSA-N 160.217 0.246 0 1 ACAF O=C1C[C@H]2SCCCN12 38792165 QHTOIDKCEPKVCM-ZCFIWIBFSA-N 143.211 0.682 0 1 ACAF in-vitro C=C(O)CC(=O)O 117694306 YMXHTKKMLXGXDC-UHFFFAOYSA-N 102.089 0.533 0 1 ACAF in-vitro C=[S@@](N)(=O)c1ccc(N)cc1 230582638 PCLDUOCBFZMLET-LLVKDONJSA-N 170.237 0.218 0 1 ACAF COc1c[nH]cc(CN(C)C)c1=O 653725595 VPEAQSFPXFUBJS-UHFFFAOYSA-N 182.223 0.445 0 1 ACAF Nc1cc2nncc-2co1 2356284997 YSZCUPOKGIYATA-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Nc1cnc2nccoc1-2 2356409294 FDFHSPDOEUJTBR-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Oc1cc2cncnn2c1 2356481840 BITUQRDNYNLBJN-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(C)c1cc(O)n2nc(N)nc2n1 13118652 LQAWPAVTLGYJSB-UHFFFAOYSA-N 193.210 0.536 0 1 ACAF C1CN([C@@H]2CN3CCC2CC3)CCO1 22455753 CBODALOJPBQAMA-LLVKDONJSA-N 196.294 0.413 0 1 ACAF NC(=O)N1CCCC1=C(O)O 69488666 LJUBPDBVYQOHCO-UHFFFAOYSA-N 158.157 0.446 0 1 ACAF endogenous,in-vitro O=Cc1cc2nccn2[nH]1 2356283390 NSLUWCSEVGIQHM-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF CC(=O)O[C@@H]1CC[C@@H]2CC[C@H]1N2 13779732 BNWAMMIACLCTHQ-DJLDLDEBSA-N 169.224 0.833 0 1 ACAF N=c1ocnc2[nH]ccc12 2356283163 GXUMBTBBJCLEHZ-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Cc1noc2ccnc-2n1 2356448323 ZHZKIQLCBYJUTC-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1cnoc2nccc1-2 2356506234 GIEFHOUJENBTMM-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=Cc1con2nccc12 2356688643 HXUKUJWOLANLID-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF O=CN/C=C/c1ccc(O)cc1O 40943069 IXRUWYWFCVKTLF-ONEGZZNKSA-N 179.175 0.815 0 1 ACAF C[C@@H]1O[C@H]1c1nc2c(O)ncnc2[nH]1 586917952 YVUKJOINOGOXPO-WVZVXSGGSA-N 192.178 0.518 0 1 ACAF O=Cn1cc2cncc-2[nH]1 2356321321 GRQKJVZWYSEYCI-UHFFFAOYSA-N 135.126 0.354 0 1 ACAF CC(=O)C[C@H](O)[C@@H]1[C@@H](C)[C@H]1C(C)=O 2356728561 NAMPBMNNPBGYHL-LKEDHPFLSA-N 184.235 0.798 0 1 ACAF C=CC=C[C@@H](O)[C@H](C)O 2356791293 GNWBKRGDJREVRW-NKWVEPMBSA-N 128.171 0.470 0 1 ACAF CC(=O)CN1[CH]C=CC(C)=C1N 2356839898 NQRDDHLWQMYONW-UHFFFAOYSA-N 165.216 0.799 0 1 ACAF c1nncc2[nH]c([C@@H]3CCOC3)nc12 586910887 CFGRBEXTOYATHJ-ZCFIWIBFSA-N 190.206 0.857 0 1 ACAF On1cnc2nccc-2c1 2356283064 CFJCTXYCQKGPTB-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF C[C@H]1CC[C@@H]2C(=N)NC(=N)N[C@@H]2C1 26499880 AUPBKMAUDTWWPQ-LYFYHCNISA-N 180.255 0.896 0 1 ACAF C=[S@@]1(O)=NC=C(C(=O)O)C=C1 957933577 PHDMUDMNARPLLY-NSHDSACASA-N 173.193 0.725 0 1 ACAF COC1=C(C)C(=O)OC[C@H]1[C@H](C)O 2356796452 NGFFCPDPQMXUHC-BQBZGAKWSA-N 186.207 0.461 0 1 ACAF COCC[C@@H](N)N=O 957756690 IKCQOQBGVBQHNM-BYPYZUCNSA-N 118.136 0.074 0 1 ACAF C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](C)[C@@H]12 2356326774 ZNLOKJLITCSYPQ-BZKNKYOASA-N 184.235 0.955 0 1 ACAF COC(=O)[C@@H]1CN2CCC[C@@H]1C2 13824093 YBSQRIISIXTHGX-HTQZYQBOSA-N 169.224 0.501 0 1 ACAF CC[C@@H](C)[C@@H](C)[C@@H](O)CN 28222936 ZGBXENYCJBQTCS-PRJMDXOYSA-N 145.246 0.988 0 1 ACAF CCN[C@@H]1NNC(=S)S1 618012061 NGUZLJQEDCGIKO-GSVOUGTGSA-N 163.271 0.005 0 1 ACAF NC(N)=Cc1ccc(C(=O)O)cc1 957750331 AHZUBYBYUGSPCW-UHFFFAOYSA-N 178.191 0.601 0 1 ACAF Oc1ncc2ccn[nH]c1-2 2356386583 OOKMUYCGWMRTCQ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)N1CCO[C@H]([C@@H](N)N=O)C1 957693739 XDIRUGASIIAENQ-YUMQZZPRSA-N 187.243 0.147 0 1 ACAF CC[C@H](C)c1[nH]c(N)c(C(N)=O)c1O 957942106 GMCVYXLVAHCDHS-BYPYZUCNSA-N 197.238 0.915 0 1 ACAF Nc1cncc2conc12 2356732274 KBUPOWQDHWCTJT-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF O=c1c(O)c(O)oc2ccc(O)cc12 18455 FMHUEKDUNRCRNI-UHFFFAOYSA-N 194.142 0.910 0 1 ACAF CN1CCC2(CC1)COCO2 27895005 NHXXSQMEPHWWOS-UHFFFAOYSA-N 157.213 0.455 0 1 ACAF CC1=NN[C@H](C)N=N1 40506016 LKQNEFXKCOFFCO-VKHMYHEASA-N 112.136 0.721 0 1 ACAF NC12C[C@@H]3C[C@@H](C1)CC(CO)(C3)O2 101481593 ZGCYJJMQNSRQOJ-LGUIWLBCSA-N 183.251 0.613 0 1 ACAF C=CON[N+](=O)N(CC)CC 17219035 NPHWZHNPPVTSQN-UHFFFAOYSA-N 160.197 0.602 0 1 ACAF CN1c2ccccc2S[C@@H]1NN 84842122 YLMXVEBRBCBVJS-MRVPVSSYSA-N 181.264 0.975 0 1 ACAF NC[C@H](O)[C@]12C=C[C@@H](CC1)C2 169306493 SXCFOUQAPKTORC-XHNCKOQMSA-N 153.225 0.662 0 1 ACAF N[C@@H](N=O)[C@H]1COc2ccccc2O1 957756733 LCQSTDXXNOOWOS-BDAKNGLRSA-N 194.190 0.878 0 1 ACAF N[C@@H](Cc1cnccn1)N=O 957756871 WPOMAHBZUOQKMA-ZCFIWIBFSA-N 152.157 0.070 0 1 ACAF CON1C(=O)N[C@H](C(C)C)C1=O 2356474285 LNRDHBDBXMQVFJ-RXMQYKEDSA-N 172.184 0.124 0 1 ACAF CC1=C[C@H](O)C=C[C@@H]1O 13513375 LQCOHWADIZXTOZ-RQJHMYQMSA-N 126.155 0.224 0 1 ACAF in-vitro,metabolite C[C@@H]1C[C@]12CCOC2=O 13734104 FQIBVSQKGHYUKI-IYSWYEEDSA-N 126.155 0.960 0 1 ACAF in-vivo Cc1cncc2onnc12 2356605332 BJAHWFKGKBZQBQ-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF OCC[C@H]1CCC(CO)=C1CO 15206155 MLYCOEWFWUPHFZ-SSDOTTSWSA-N 172.224 0.060 0 1 ACAF biogenic,in-vitro O=C1O[C@H]2C[C@H]3C[C@H]1C[C@@](O)(C2)C3 141951574 IYOCRSOAYQUGEF-CHIQAWFVSA-N 182.219 0.853 0 1 ACAF NCCS[C@@H]1C[C@@H]2CC(=O)N2C1 263614894 XUDBEWBIFKREBQ-RNFRBKRXSA-N 186.280 0.052 0 1 ACAF in-vitro CN1CCC[C@H]([C@@H](N)N=O)C1 957692785 FQDXFIVUGGDZLP-BQBZGAKWSA-N 157.217 0.379 0 1 ACAF Oc1ccc2ncn[nH]c1-2 2356682572 XYUINYNZYCBJBN-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 100388330 FCYFJGGJCJDCPB-JWXFUTCRSA-N 153.181 0.220 0 1 ACAF CC(=O)[C@@H](N=O)[C@@H](C)N=O 957671188 SGMPZEKVPRUPNS-WUJLRWPWSA-N 144.130 0.865 0 1 ACAF OC[C@H](O)c1cc(C2CC2)[nH]n1 1857535407 RYPSGEROSUUWKZ-QMMMGPOBSA-N 168.196 0.313 0 1 ACAF c1cnn(-c2ccoc2)n1 2356283078 CSACTJIVZWFVJV-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF Oc1cnc2ccn[nH]c1-2 2356414780 QKNBIZNSIKHBQT-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N=CN1CCC[C@@H]1C(=O)O 69488520 CDJCMXBBVRPGEI-RXMQYKEDSA-N 142.158 0.142 0 1 ACAF endogenous,in-vitro C[C@H]1CC[C@@H](N)C[C@H]1N 100049917 QTKDDPSHNLZGRO-RRKCRQDMSA-N 128.219 0.461 0 1 ACAF Oc1cncn2cncc12 2356466712 QITJJBRERXDXJU-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC=C[C@@H]1OC(=O)C[C@H](O)[C@@H]1C 2356726728 UHQLZADFLWDALF-FXQIFTODSA-N 170.208 0.875 0 1 ACAF O[C@H]1CC[C@H]2CCN[C@H]2C1 79938247 WPMCENBDLQRRNM-FXQIFTODSA-N 141.214 0.509 0 1 ACAF O=C1OC[C@H]2CCC[C@H](O)[C@@H]12 103214035 BOVOETNCUSCZGE-VQVTYTSYSA-N 156.181 0.320 0 1 ACAF N[C@H](N=O)c1ncccn1 958538199 DRFOVSKKDQYMSM-SCSAIBSYSA-N 138.130 0.200 0 1 ACAF N=C1NCCN1CCc1cccnc1 1772647213 QADWQGMWAAFRAL-UHFFFAOYSA-N 190.250 0.464 0 1 ACAF Cc1cc2nocnc-2n1 2356431054 ASLMPSRJCNOWEU-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF OCC=CC=C[C@H](CO)CC=CCO 2356431721 CDGVZVYABIRILP-NSHDSACASA-N 198.262 0.638 0 1 ACAF N=c1cc2cccnn2o1 2356746137 XFCUGJZHZLFWBJ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF c1c2c(cc3c1OCO3)[C@@H]1N[C@@H]1C2 28022470 BZOLTPZZQBMGIS-XCBNKYQSSA-N 175.187 0.984 0 1 ACAF CS[C@H]1NC(N)=Nc2[nH]cnc21 59307449 ASWQXFMULUVZPD-RXMQYKEDSA-N 183.240 0.321 0 1 ACAF CC(C)CNC[P@](=O)(O)CN 299857520 FIHJUICREGAOCX-UHFFFAOYSA-N 180.188 0.376 0 1 ACAF CC(=O)NC1([C@H](N)N=O)CCCCC1 957673106 UNNRVBONNVMNGD-MRVPVSSYSA-N 199.254 0.877 0 1 ACAF N=Cc1cn2ccoc2n1 2356283378 MRSOXAZENLXTBA-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF NC[C@@H](O)[C@H]1C[C@@H]2CC[C@@H]1C2 100710811 QVFSOAGZAXKYPR-LURQLKTLSA-N 155.241 0.742 0 1 ACAF O=C(C1CCCCC1)[PH](O)(O)O 169717350 WRRGGBQCZDPOME-UHFFFAOYSA-N 194.167 0.565 0 1 ACAF N=c1ccc2noccn1-2 2356283396 NYDNPESCCJSAHE-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF Cc1cc2nnnoc-2c1 2356713764 RGUZLTCNKNDDOI-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C=Cc1non2cncc12 2356744799 JMQXCPRRLQPBMN-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CC(NC(=O)[C@@H]1CCCN1)=C(O)O 69487739 QGNKKSPCHQNXAJ-LURJTMIESA-N 186.211 0.160 0 1 ACAF endogenous,in-vitro N=Cc1ccc2ocnn12 2356283572 TUBWUCZFMVDSQR-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C=Cc1ccn2onnc12 2356283937 HIEAOQZQHCXJHT-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF O=C(O)CCNC1=CCCCCN1 957719797 IEOAWSMNFBVBRV-UHFFFAOYSA-N 184.239 0.666 0 1 ACAF CCOc1cc(C)ncc1C(N)=O 1857640716 QBEGNPNWEWSLRI-UHFFFAOYSA-N 180.207 0.888 0 1 ACAF N=c1ocnc2cc[nH]c12 2356283110 DNYLVCGEWFGOAE-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CCC[C@H](O)C1=C(C)[C@H](O)OC1=O 2356800309 PXKHFRZXAMGWDI-POYBYMJQSA-N 186.207 0.339 0 1 ACAF CC1=C(Cc2cncn2C)COC1=O 14614711 VOBCVFFLVMMPPK-UHFFFAOYSA-N 192.218 0.836 0 1 ACAF c1cnnc(N2C[C@@H]3C[C@@H]2CN3)c1 101107238 LINMRUIKENUABZ-JGVFFNPUSA-N 176.223 0.027 0 1 ACAF OC[C@H]1Nc2ccccc2C[C@H]1O 1772609610 WHTAEULEPNCARI-NXEZZACHSA-N 179.219 0.376 0 1 ACAF On1cnc2cncc-2c1 2356283715 YCTJJHHHEQUBPS-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF On1ccc2ncncc21 2356731758 YFDCLOLODYRPGD-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF COCCC(=N)NCCCCN 1857598807 NKOLVKHFZABKSR-UHFFFAOYSA-N 173.260 0.329 0 1 ACAF N=Cc1cnn2occc12 2356283405 OPHKIUYCJSTZSC-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF O=C(O)CC=CC=C(O)C(=O)O 2356399572 ZBCBETMBSDTINL-UHFFFAOYSA-N 172.136 0.544 0 1 ACAF N=c1cc2[nH]occ-2cn1 2356695293 BACJJHWHPPTDTE-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC1=C2N=c3ccccc3=C2CCN1 100574177 BJRYQXFFBCGJRM-UHFFFAOYSA-N 184.242 0.695 0 3 ACAF C[C@H]1CC[C@@H]([C@@](C)(O)CO)CC1=O 14588566 JICIVEUAPHTTNP-XKSSXDPKSA-N 186.251 0.735 0 1 ACAF biogenic,in-vitro CCn1ncc(SC)c(O)c1=O 45391797 YKHJWNZADIBUBY-UHFFFAOYSA-N 186.236 0.691 0 1 ACAF N[C@H](N=O)[C@H]1C[C@H]2CCCCN2C1 957743227 LAAMDXCRZPKCTK-DJLDLDEBSA-N 183.255 0.912 0 1 ACAF CCOC[C@H]1[C@@H]2CNC[C@@]21C 84632768 YUSAYELUMYRKMP-CIUDSAMLSA-N 155.241 0.878 0 1 ACAF C1[C@@H]2[C@@H]3C[C@H]4[C@@H]5N[C@H]([C@@H]2[C@@H]35)[C@H]14 169373272 AWGULFDHHFSTLO-HVKHSLAMSA-N 147.221 0.859 0 1 ACAF CCOC(=O)c1ns[nH]c1=O 653799983 SMHZQCJMAVMDRO-UHFFFAOYSA-N 174.181 0.008 0 1 ACAF C=C1Nc2ccnn2C=C1C(=O)O 958006934 UEDUTABLHLFBPF-UHFFFAOYSA-N 177.163 0.748 0 1 ACAF N=c1ncoc2[nH]ccc12 2356283518 QGXQRYQGEWCZLJ-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF N=c1[nH]occ2cncc1-2 2356306052 BCZHQBBBRRTEQR-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF N=C1C(Cl)=C(O)O[C@@H]1O 101007077 DVXWWTQSCMWHFK-BYPYZUCNSA-N 149.533 0.321 0 1 ACAF N=Cc1con2cncc12 2356283239 JMZWDWVQKDPSBM-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@]1(C)O 2356728270 DZQCSLAJKGYOAF-JVZYCSMKSA-N 170.208 0.709 0 1 ACAF CCc1cnc2nc(O)nc(O)c2c1 587561520 JBOKBVQVHZQETR-UHFFFAOYSA-N 191.190 0.998 0 1 ACAF N[C@H](N=O)C(F)F 957629472 YBKUFCKZGAYPOG-UWTATZPHSA-N 110.063 0.303 0 1 ACAF N[C@H](N=O)c1ccncc1 957756605 CTXXWALDPIJXFZ-ZCFIWIBFSA-N 137.142 0.805 0 1 ACAF N=c1ccn2onccc1-2 2356338653 AMXFFOHSMZHVAY-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF C[C@H]1SC(=O)[C@@H]2CCCN2C1=O 27880114 BWUFFNRDKQQEQQ-RITPCOANSA-N 185.248 0.639 0 1 ACAF CC1(C)O[C@@]2(C)CC[C@@]1(O)C[C@H]2O 104383711 PEWQMISWINPIPZ-FKTZTGRPSA-N 186.251 0.830 0 1 ACAF in-man CC[C@@H](C)[C@H](NC=N)C(=O)O 69488500 PHPGDDISHVJLPV-RITPCOANSA-N 158.201 0.682 0 1 ACAF endogenous,in-vitro C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1 86050465 CSLHHTJTXNNRSR-LYFYHCNISA-N 156.181 0.869 0 1 ACAF Cn1cccc1[C@H](N)N=O 957963613 ZJICYKMVDXHYLB-ZCFIWIBFSA-N 139.158 0.749 0 1 ACAF CCCCNC(=O)n1cnc(N)n1 1772581928 DOVZRPSQEODCJZ-UHFFFAOYSA-N 183.215 0.218 0 1 ACAF C[C@@H]1Cc2c(N)ccc(C(N)=O)c2O1 169348793 CDRFUMTWVMQNON-RXMQYKEDSA-N 192.218 0.691 0 1 ACAF CC(=CC(=O)O)CCO 2356546801 RDOTWGWEIPDTSY-UHFFFAOYSA-N 130.143 0.400 0 1 ACAF Cn1nnc([C@H]2CN3CCC2CC3)n1 13453038 RQWZTJYYIJPJNF-QMMMGPOBSA-N 193.254 0.019 0 1 ACAF O=C1N[C@H]2C=CC=CC[C@H]12 26274328 RVIFJBCICWXUDU-BQBZGAKWSA-N 135.166 0.617 0 1 ACAF Oc1cc2nnccc2[nH]1 2356283389 NOAMFUVYVOEOSP-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF N=Cc1coc2cncn12 2356440113 NYLDFCCCDWQTKO-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CCCCNC[P@](=O)(O)CN 299863178 OSSGJPWWGLLNMG-UHFFFAOYSA-N 180.188 0.520 0 1 ACAF N[C@H](Cc1ccc(O)cc1)N=O 957756683 HTCITPSOIMJDHD-QMMMGPOBSA-N 166.180 0.986 0 1 ACAF C[C@]1(CC(=O)O)CSC(N)=N1 115907561 MYVSODDNRXNIOO-LURJTMIESA-N 174.225 0.281 0 1 ACAF CC(=O)OC[C@@]1(C)C=CC(=O)O1 14490486 SMQKAULSDWQFJM-MRVPVSSYSA-N 170.164 0.421 0 1 ACAF CC(C)c1ncn2c(O)nncc12 29416238 RWCKQFVVAMZAJF-UHFFFAOYSA-N 178.195 0.953 0 1 ACAF O=C(O)/C(O)=C\C=C\[N+](=O)[O-] 59206532 AWIWLUIOYDCPBC-ZPUQHVIOSA-N 159.097 0.303 0 1 ACAF in-vitro c1cncc(N2C[C@@H]3C[C@@H]2CN3)c1 100068290 ZGHKBXCWIZHPBZ-WCBMZHEXSA-N 175.235 0.632 0 1 ACAF N=c1occ2[nH]ccnc1-2 2356678100 SDSMRUCOZICBMH-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC[C@@H](O)C=CC(=O)O 2356716027 ZYIDCTGWYIVEER-RXMQYKEDSA-N 130.143 0.398 0 1 ACAF CSCC[C@H](NC=N)C(=O)O 69488513 UYBULUTVXWWUPR-YFKPBYRVSA-N 176.241 0.389 0 1 ACAF endogenous,in-vitro NC(=O)C(=O)CC(=O)C1CCCCC1 13493868 KBUTWJGOFIMITH-UHFFFAOYSA-N 197.234 0.580 0 1 ACAF O=C(O)[C@H](Cc1ccccc1)[C@H]1CN1 26750040 DYSKIYNLUZTAPM-NXEZZACHSA-N 191.230 0.902 0 1 ACAF N=c1cc2ccnc-2[nH]o1 2356640624 KBNARGQWBITIJA-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@H](CC(N)=S)n1ncccc1=O 28109865 JFHBSFHHJUWOFD-ZCFIWIBFSA-N 197.263 0.481 0 1 ACAF N[C@@H]1[C@H]2[C@H]3C[C@H]4[C@H]5[C@H]3[C@@H]1[C@H]5[C@@H](O)[C@H]42 169290551 IMOPCBRWEUPLGQ-XPVSQRNVSA-N 177.247 0.062 0 1 ACAF O=C(O)CNC1=CCCCCN1 957719785 DGNOYLCFXNNMQE-UHFFFAOYSA-N 170.212 0.276 0 1 ACAF Cc1ncoc2cnnc1-2 2356319327 YQBKIZJSFQWPPD-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1noc(CN=O)n1 169713436 TVUSAPBLEASJPN-UHFFFAOYSA-N 127.103 0.644 0 1 ACAF c1ccn(-c2nnco2)c1 2356283701 XMSLABAXSLURLY-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF N=c1[nH]ccc2nocc12 2356284616 MGPSYLXNZGIEDW-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C[S@](=O)CC[C@H]1CCC(=O)O1 6068463 LUUWDRXNBFDDOT-KSBSHMNSSA-N 176.237 0.461 0 1 ACAF C[C@H](C(=O)O)[C@@H]1OC(=O)C=C1Cl 59065020 RSNVEDJYENMOPT-DZSWIPIPSA-N 190.582 0.755 0 1 ACAF in-vitro Cc1cc2nnnc-2co1 2356688803 MXCPCJOEYNZYEV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC/C=C/CCC(=O)NCC(=O)O 1561528169 GMGXVBWDDFAFBM-ONEGZZNKSA-N 185.223 0.934 0 1 ACAF N=c1occc2c[nH]nc12 2356505414 DETROWWPSPANEW-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CCC[n+]1cnc2[nH]cnc2c1N 62612629 IBJXGYVSBVIKKI-UHFFFAOYSA-O 178.219 0.238 0 1 ACAF in-vitro CSC(=S)N[C@H]1CCOC1=O 96929097 ZMNVGQRKZUGOQF-BYPYZUCNSA-N 191.277 0.539 0 1 ACAF Nc1ccc2ocnnc1-2 2356284641 NZMUDMMBGDERAF-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=c1cc2cncc-2[nH]o1 2356283112 DOMRMKGFDAXHDQ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CCC=C(C)[C@@H](O)[C@H](C)C(N)=O 2356716373 KYKBHRVKONYRBO-JGVFFNPUSA-N 171.240 0.825 0 1 ACAF N[C@@H]1CCC=NC1 22039222 SEECZTVWJNGUEJ-RXMQYKEDSA-N 98.149 0.178 0 1 ACAF in-vivo C=C(O[C@@H]1C=CC=C[C@H]1O)C(=O)O 26736054 HXOOUEAJXAKSQW-HTQZYQBOSA-N 182.175 0.457 0 1 ACAF N=c1cnc2o[nH]ccc1=2 2356348827 HTQRYNWPBKAJSZ-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF C=C(NN(O)CC(C)C)C(=O)O 2356816685 DDYMPYDYYMRJOZ-UHFFFAOYSA-N 174.200 0.437 0 1 ACAF CCCCNC(=O)C[C@@H](N)N=O 957676396 NVUHBXAPLKKAMT-LURJTMIESA-N 173.216 0.344 0 1 ACAF N=c1cnon2cccc12 2356500986 JTQHVKYWHQSBBW-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(=O)[C@@H]1[C@H](O)C=CO[C@@H]1C 40709521 AUCAJUVKIIVQTO-PRJMDXOYSA-N 156.181 0.485 0 1 ACAF CCOCC[P@@H](=O)O 58638379 XCMXNBBWZYFHSD-UHFFFAOYSA-N 138.103 0.490 0 1 ACAF in-vitro Nc1cccc([C@H](N)N=O)c1 957756890 ZDKOBPHROSJEGD-SSDOTTSWSA-N 151.169 0.993 0 1 ACAF Cc1cnc([C@H](N)N=O)cn1 957756685 HWKAUYFYEQSMJL-ZCFIWIBFSA-N 152.157 0.509 0 1 ACAF COC(=O)[C@H](N)Oc1ccccc1 2356469027 YTOZUNQNPQHUHU-MRVPVSSYSA-N 181.191 0.523 0 1 ACAF N=c1cc2o[nH]ccc-2n1 2356765997 CQUJBDRKCWJELZ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(=O)c1c(C)[nH]n(C(C)=O)c1=O 3883691 NPLUGALOEAVPJX-UHFFFAOYSA-N 182.179 0.348 0 1 ACAF C[C@H](c1cccc[n+]1[O-])C1OCCO1 26263659 NMSKZVKKLIBNQH-MRVPVSSYSA-N 195.218 0.796 0 1 ACAF CC/C=C/C=C/OC[C@H](O)CO 40845086 IOWZFEODXQZVRF-UVFZJDOJSA-N 172.224 0.836 0 1 ACAF C1=COC1 64624923 CRYATLIDHPPXDV-UHFFFAOYSA-N 56.064 0.530 0 1 ACAF in-vitro Cn1cc(F)ccc1=N 169328511 ATEWJCYLAHOMEY-UHFFFAOYSA-N 126.134 0.644 0 1 ACAF N[C@@H](N=O)c1ccncc1 957756604 CTXXWALDPIJXFZ-LURJTMIESA-N 137.142 0.805 0 1 ACAF Nc1noc([C@@H]2CN3CC[C@@H]2C3)n1 2850 XARSDFQMNNNPBL-PHDIDXHHSA-N 180.211 0.071 0 1 ACAF NC(N)=[N+]1CC[C@H]2CCCC[C@@H]2C1 136181543 LIGWAVZTJJAMHI-RKDXNWHRSA-O 182.291 0.482 0 1 ACAF CC(=O)N[C@@H]1CCCCN(C)C1=O 199261566 FOZAJSICPQYRFZ-MRVPVSSYSA-N 184.239 0.133 0 3 ACAF O=c1ccn2n1CCCCC2 1645558 PFZHRYOZBHISOM-UHFFFAOYSA-N 152.197 0.834 0 1 ACAF N[C@H]1Cc2ccccc2C[C@@H](O)C1=O 96286135 FCBGYAWEDJSZGV-VHSXEESVSA-N 191.230 0.043 0 1 ACAF CC(=O)[C@@H](N=O)[C@H](C)N=O 957671187 SGMPZEKVPRUPNS-UCORVYFPSA-N 144.130 0.865 0 1 ACAF N=c1occc2nc[nH]c12 2356326059 UFWNWPJOYUWAQI-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C[C@@H]1CN(C)[C@H](CN)[C@@H](C)O1 2356707319 RQKRBOVLHJPSIQ-BWZBUEFSSA-N 158.245 0.053 0 1 ACAF CCCc1ncn2c(O)nncc12 29462934 BIBFDUJJUVJHDI-UHFFFAOYSA-N 178.195 0.782 0 1 ACAF NC[C@@H](O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 100710793 YRQLHPAOXUNHLC-FNCVBFRFSA-N 153.225 0.518 0 1 ACAF O=C1[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H](C(=O)[C@@H]2[C@H]53)[C@H]14 169329001 WTUFOKOJVXNYTJ-DQKOEOCHSA-N 174.199 0.512 0 1 ACAF Nc1ncc2nccoc1-2 2356284603 LOMWUVDTIJBAJT-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=c1ccn2cnoc2c1 2356467677 ZTZPVZKIFDDGRN-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C[C@@H](O)[C@H](O)C=Cc1cocn1 2356553993 OJHXOUXLAAAJPT-HTRCEHHLSA-N 169.180 0.430 0 1 ACAF C[C@H]1CC[C@@H](N)C[C@@H]1N 6037710 QTKDDPSHNLZGRO-XVMARJQXSA-N 128.219 0.461 0 1 ACAF Cc1cn([C@H]2CN3CCC2CC3)nn1 13453054 MJWAFBSSRVQGRA-JTQLQIEISA-N 192.266 0.853 0 1 ACAF C[C@@H]1CN1C[C@@H](O)CC1CC1 28218063 AOCXIPTYJYSCKJ-IKZKJGMZSA-N 155.241 0.852 0 1 ACAF O=C(O)c1c(P)nc2ccccn12 95532369 VIHBFCSNNIVAEZ-UHFFFAOYSA-N 194.130 0.533 0 1 ACAF CC(=O)c1cc(O)c(O)c(=O)cc1C 206501522 WUKICEGDDGKSCJ-UHFFFAOYSA-N 194.186 0.969 0 1 ACAF COC(=O)C=CC(=O)NCC(C)C 2356379326 PWKAOCFHVQSLLU-UHFFFAOYSA-N 185.223 0.488 0 1 ACAF CCCC[SnH3] 195751609 XWXSKXBXZLVYEO-UHFFFAOYSA-N 178.851 0.570 0 1 ACAF in-vitro N=c1cc2nco[nH]c-2c1 2356284845 SOBFHPKMZLHECF-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(=CCC=C(C)[C@H](O)CO)CO 2356626401 WQHFKOVFPJSJFK-SNVBAGLBSA-N 186.251 0.615 0 1 ACAF N=c1ccc2c[nH]oc-2n1 2356761714 XBIHIPOYDKTFOB-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF N[C@H](N=O)C(=O)Nc1ccccc1 957756780 OVYMDUGTBNXKOQ-SSDOTTSWSA-N 179.179 0.676 0 1 ACAF Oc1cc2cnncn2c1 2356283059 CELZWFPMWPZYTP-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(C)(O)C1=C[N+](=O)CC=C1 199200152 WCPLPHOMJWFNRD-UHFFFAOYSA-N 154.189 0.990 0 3 ACAF CC1=C[C@H]([C@@H]2COC(=O)[C@H]2C)OC1=O 14721393 BABJXHCBFYMVBG-XLPZGREQSA-N 196.202 0.667 0 1 ACAF C[C@@H]1C(=O)N(C)[C@H]2SC=CN2C1=O 28261595 SNPBYFRINUYPGD-SVGQVSJJSA-N 198.247 0.425 0 1 ACAF C[C@]12O[C@@]3(O)[C@H]4[C@@H]1[C@H]1C[C@@H]4[C@@H]4[C@@H]1[C@@H]2[C@@H]43 195506662 PENAUTLHAQSFJP-YZIQQYMJSA-N 190.242 0.852 0 1 ACAF O=NC=C1C=CC=CN1CCO 1857610837 GIGKMJWUIJRAPC-UHFFFAOYSA-N 166.180 0.972 0 1 ACAF CCC(=O)O[C@@H]1CN(C)CCO1 2356318769 XCRXCUGBGDHICT-MRVPVSSYSA-N 173.212 0.228 0 1 ACAF COC(=O)C1=C[C@@H]2O[C@@]1(C)CCC2=O 5812481 HZBNKPWBFGUDFF-WPRPVWTQSA-N 196.202 0.606 0 1 ACAF N[C@@]1(C(=O)O)C[C@@H]2CC[C@@H]1C2 100424224 MPUVBVXDFRDIPT-JKMUOGBPSA-N 155.197 0.589 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@@](C)(O)C[C@@H]1O 2356356440 BJZRFKXFOOGZMJ-XKNYDFJKSA-N 188.267 0.525 0 1 ACAF C[C@H]1CCC[C@@H](C)N1[N+](=O)NO 377803627 UWGAAJWUMRIZON-KNVOCYPGSA-N 174.224 0.837 0 1 ACAF N[C@H](N=O)c1ccc(CO)cc1 957756694 ITKRFDASFBMRBR-MRVPVSSYSA-N 166.180 0.903 0 1 ACAF CN(C)c1cc([C@H](N)N=O)ccn1 958527407 BJCFIIXTLPUNGC-MRVPVSSYSA-N 180.211 0.871 0 1 ACAF Nc1cnc2ncocc1-2 2356284956 XPSDNHFJGQLTMB-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Nc1nccc2conc12 2356486308 NBJWOZOVHVPDDW-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CCC(=O)Oc1coc(N)n1 72283976 ODQPCRLGIJJOBE-UHFFFAOYSA-N 156.141 0.572 0 1 ACAF N=c1cnc2cccn2o1 2356283030 AFPZJVWPHLRLNX-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF O=Cn1ncc2cc[nH]c21 2356284054 LYWJIRNULGPMSS-UHFFFAOYSA-N 135.126 0.403 0 1 ACAF O=C(O)C[C@]1(Cl)C=CC(=O)O1 1529978 WGZZDRVKIXVYEI-LURJTMIESA-N 176.555 0.509 0 1 ACAF in-vitro CC[C@H](O)C=CCO 2356284310 WPLHQARBFZMPTI-LURJTMIESA-N 116.160 0.306 0 1 ACAF Cc1cc2ncnoc-2n1 2356398439 ZQZUQSKXWSDWHM-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H](O)C(=O)c1cc(O)cc(O)c1 2356323133 ITMHWYKSFAXVLQ-RXMQYKEDSA-N 182.175 0.661 0 1 ACAF COCc1ccc(CO)n1CC(=O)O 2356723609 ORQNDWHICGCUSP-UHFFFAOYSA-N 199.206 0.211 0 1 ACAF N=c1nccc2o[nH]cc1-2 2356755659 FSKYUDGVQVJVME-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF OC[C@@H]1CN1Cc1ccccc1 33852036 DPBAAKVXOTVUJT-VUWPPUDQSA-N 163.220 0.863 0 1 ACAF Cn1c(=O)sn(C(C)(C)C)c1=O 84723220 WLDZWLWKJWILBS-UHFFFAOYSA-N 188.252 0.364 0 1 ACAF C=Cc1non2ccnc12 2356726816 XIOYBDRXECMRST-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF C[C@@H]1O[C@@](C)(O)[C@@H](C)O[C@]1(C)O 2391103 DFMGATPNJMFDCR-KVFPUHGPSA-N 176.212 0.227 0 1 ACAF CC[C@H](O)[C@@H](C)C(=O)C[P@@H](=O)O 53683157 UXHVQAJQXZWLAW-RITPCOANSA-N 194.167 0.430 0 1 ACAF in-vivo CC(NC=N)=C(O)O 100389284 DZIWFYQIOSKTNR-UHFFFAOYSA-N 116.120 0.488 0 1 ACAF endogenous,in-vitro CN(C)C(=O)OC[C@H]1C[C@@H]1N(C)C 473114705 PBEGDGBFFNKLQO-SFYZADRCSA-N 186.255 0.635 0 1 ACAF C[C@H](C[C@@H](N)N=O)n1cccn1 957982798 QQNPUJXZXNJEHI-RQJHMYQMSA-N 168.200 0.885 0 1 ACAF O[C@@H]1C[C@@H]2N[C@@H]3CC[C@@]23C1 2356356731 MZSJVSBUTLCTBR-NGJRWZKOSA-N 139.198 0.262 0 1 ACAF CSC(=S)n1cncn1 38862364 HJELZGXJPSPDCO-UHFFFAOYSA-N 159.239 0.774 0 1 ACAF NC[C@@H](O)N[C@@H]1C=CCCCCC1 169330812 YUGSZDSFLQDKQA-NXEZZACHSA-N 184.283 0.742 0 1 ACAF C[C@H]1CN2CCN=C2CS1 169332036 VKJFLOQSBPSHJL-LURJTMIESA-N 156.254 0.836 0 1 ACAF O=C1C[C@@H]2OCCCC2=NN1 231526066 KGQMHTKENPOXNY-LURJTMIESA-N 154.169 0.041 0 1 ACAF O=Cc1[nH]cc2[nH]ncc12 2356283762 AQTSAQBCJKMLNI-UHFFFAOYSA-N 135.126 0.704 0 1 ACAF Cn1nnnc1[C@@H]1CN2CCC1CC2 13453042 BZWPZBYEUWNYEP-MRVPVSSYSA-N 193.254 0.019 0 1 ACAF N=c1ccc2c[nH]onc1-2 2356284853 SVYMHFZVEMWNMN-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(C)CCN[S@@](C)=O 2356792085 JHQRXBPSJKWMKP-SECBINFHSA-N 149.259 0.916 0 1 ACAF Cn1ncc([C@]23CCCN(CC2)C3)n1 3785358 NPLDJYAXTQQUGB-SNVBAGLBSA-N 192.266 0.552 0 1 ACAF N=c1occ2cc[nH]nc1-2 2356283038 ANEKZGTWPNYYLE-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF COC1=NO[C@@H]2C[C@@H]3CC[C@H](N3)[C@H]12 100771189 YJSXUYVXMWPMIQ-HSNKUXOKSA-N 182.223 0.486 0 1 ACAF CC=C[C@H]1CN[C@@H](C(=O)O)C1 2356807743 YBQHMMDMTXCKCE-RNFRBKRXSA-N 155.197 0.625 0 1 ACAF CC[C@@H](O)OC[C@@H](C)O[C@@H](O)CC 113779399 SNAJJYBUNRAGEF-HRDYMLBCSA-N 192.255 0.865 0 1 ACAF C[C@H](C(=O)O)[C@H]1CSC(=N)N1 1857563839 HQCCRLRYTXVTRA-IUYQGCFVSA-N 174.225 0.347 0 1 ACAF C=Cc1cc2cnon2n1 2356283318 LBVRDWCGBHONRG-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF C[C@@]12C[C@H]3C(=O)O[C@H](CO1)[C@H]3O2 2356720529 CLPLRRVKMWVWPU-MNCSTQPFSA-N 170.164 0.063 0 1 ACAF CC1=C[C](N)NC=C1 2356848210 XLNVZKVBIQNLRZ-UHFFFAOYSA-N 109.152 0.498 0 1 ACAF O[C@H]1C[C@@H]2[C@H]([C@H]3CC[C@@H]2C3)[C@@H]1O 14806533 XZDKBXDSOIMBNM-ODCFRURGSA-N 168.236 0.774 0 1 ACAF Cc1nnc(O)n2c(C)nc(C)c12 29462353 FTDJRYKLSCAWEP-UHFFFAOYSA-N 178.195 0.755 0 1 ACAF C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O1 40848229 SAZJFRBQDIBJEF-RENNVBTOSA-N 198.218 0.156 0 1 ACAF N=c1ccn2cnocc1-2 2356283309 KWZREABHXDSSGS-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF N=c1cc2cc[nH]nc-2o1 2356315469 BGEBIMREYYQUDM-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@H](N)C(=O)NC(=O)C1CCCCC1 28472774 XUYIYNVELCTVCH-ZETCQYMHSA-N 198.266 0.557 0 1 ACAF N=Cc1con2ccnc12 2356283409 OYVVJGZRZQVZSM-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@]1(O)CC[C@H]2C3COC(OC3)[C@H]21 2356458233 IHLVXCQOQKQHDN-KNJCMARUSA-N 184.235 0.766 0 1 ACAF O=Cn1cc2nccc-2[nH]1 2356569347 LIGOWJUFTYKLPU-UHFFFAOYSA-N 135.126 0.354 0 1 ACAF CC=CC=C[C@@H](O)C[C@H](O)CO 2356703809 VKUMIEKAWAZTMV-BDAKNGLRSA-N 172.224 0.223 0 1 ACAF Cc1cnn([C@@H]2CN3CCC2CC3)n1 13453058 POGMRMZDHMEDPO-SNVBAGLBSA-N 192.266 0.853 0 1 ACAF O=C1OCc2cc(O)c(=O)cc(O)c21 14717176 FZWZZYUAWYMFBS-UHFFFAOYSA-N 194.142 0.128 0 1 ACAF Cc1ccc(F)[n+](C)c1 29406678 YDJRYHCBZRMJER-UHFFFAOYSA-N 126.154 0.959 0 1 ACAF CS[C@@H]1NC(N)=Nc2[nH]cnc21 59307450 ASWQXFMULUVZPD-YFKPBYRVSA-N 183.240 0.321 0 1 ACAF Cn1nc(N)c2c[nH]c3ncnc1c32 584905718 AJJBAXSCYXENBJ-UHFFFAOYSA-N 188.194 0.427 0 1 ACAF in-vitro N=c1ocnc2cccn12 2356284989 YNNKPBLGLGOJJN-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF N=c1cnc2cc[nH]c2o1 2356406263 RSMOBXTWOTVULB-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CCCn1nc(O)c(O)c1O 28375458 CJFZGZZJNSAHHI-UHFFFAOYSA-N 158.157 0.410 0 1 ACAF O[n+]1ccccc1S 103533967 YBBJKCMMCRQZMA-UHFFFAOYSA-O 128.176 0.500 0 1 ACAF in-vitro CC1(C)N[N+](=O)C1(C)C 149952144 JJXYGMFBSDORKY-UHFFFAOYSA-N 129.183 0.841 0 1 ACAF c1cnn(-c2ccno2)c1 2356283688 XBNRZRKQWNNRLW-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF N=c1ncc2[nH]occc1=2 2356284958 XPYVZLMHQZHJGO-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF O=C1C[C@@H]2C=C[C@H](O)[C@@H](C1)C2 195465275 PEVQSKXVVDPQIT-BHNWBGBOSA-N 152.193 0.903 0 1 ACAF C/C=C1\NNC(=O)C(CN)=C1CC 958574816 MDKFXBDBTRBOSK-YWEYNIOJSA-N 181.239 0.190 0 1 ACAF Oc1cnn2nccc2c1 2356765047 KHFMYBMUKGGNNL-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF O=P(O)(O)c1ccccc1S 53312348 XUDMIKRWJYMQKD-UHFFFAOYSA-N 190.160 0.778 0 1 ACAF in-vivo COCCCC(=N)NCCCCN 1857548420 UPHXBPRNJDGAKJ-UHFFFAOYSA-N 187.287 0.719 0 1 ACAF NC(=O)CN1C=CC=CC1=CN=O 1857617026 JPBNNLSGGSABHU-UHFFFAOYSA-N 179.179 0.465 0 1 ACAF CC1(NC=O)CCC(=O)CC1 2356800898 RFLOWTCRLWEZFB-UHFFFAOYSA-N 155.197 0.634 0 1 ACAF CN1CC[C@H](CC(=O)CC(=O)O)C1 59066562 JVWWETLVTAAZCE-SSDOTTSWSA-N 185.223 0.372 0 1 ACAF in-vitro O=C(C1CC1)N1C[C@@H]2CNC[C@H](C2)C1 101570366 SKFPODQWUBSOEM-IUCAKERBSA-N 194.278 0.464 0 1 ACAF Cc1cocc2nnnc1-2 2356285042 ZRIGDDRNHRITLV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1nonc2nccc1-2 2356571180 KPRKBTMIZRXFBK-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H]1[C@@H](O)[C@@H](N(C)C)C[C@H]2COC[C@@H]12 5359169 GIVAORVDGOGQSN-AJBSGBCOSA-N 199.294 0.580 0 1 ACAF O=C(CCO)c1ccc2n1CCC2 33951295 DLLQYHQNPSDCSK-UHFFFAOYSA-N 179.219 0.999 0 1 ACAF endogenous,in-man NCc1cc(=O)c2ccc(O)cc2o1 1857595191 KZHRMYFHDMPJMA-UHFFFAOYSA-N 191.186 0.957 0 1 ACAF Cc1nnc2ccnoc1-2 2356284518 FSZXHILUZTUWLQ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H]1C[C@@H]2N=C(N)N=C(N)[C@@H]2C[C@H]1C 253633915 KQNSOABYMIHDJR-XUTVFYLZSA-N 194.282 0.723 0 1 ACAF CN1CCC=C(C2=NO[C@H](CO)C2)C1 299860366 GNYKTQCEIXILJE-VIFPVBQESA-N 196.250 0.386 0 1 ACAF C=Cc1non2nccc12 2356402492 IICLHSOGCGMTOP-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CCN1[C@H](C(=O)O)N[C@H]2CCCC[C@H]21 2356707338 RYBZJURXPZMHCI-DJLDLDEBSA-N 198.266 0.633 0 1 ACAF Cc1noc([C@H]2C[C@H]3CC[C@@H]2N3)n1 23545 DCXSASGOFIVZCG-CSMHCCOUSA-N 179.223 0.986 0 1 ACAF in-vivo CCC[C@@H](O)C1=C(C)[C@@H](O)OC1=O 2356800310 PXKHFRZXAMGWDI-SVRRBLITSA-N 186.207 0.339 0 1 ACAF COc1ccc2c(c1)N([O])NC(=N)N2 2356821890 QEUMVKOPEOFIFG-UHFFFAOYSA-N 193.186 0.712 0 1 ACAF Cn1c(N)nc2nccc-2c1O 100708796 CMGAEPTUHXMAAO-UHFFFAOYSA-N 164.168 0.208 0 1 ACAF Nc1coc2nccc-2n1 2356284693 QRRYQPPDWZXPQE-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC1(C)N/C(=C/N=O)CN1O 13129980 CUDYEZIROAOQLF-HWKANZROSA-N 157.173 0.625 0 3 ACAF O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)S 33326343 IIZLNWRFIFLOOT-BWBBJGPYSA-N 198.243 0.966 0 1 ACAF Nc1coc2ccnc-2n1 2356284685 QKBCAYNOVBDLED-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@]1(CO)[C@H]2C=C(CO)CC[C@H]21 2356326442 WZQMMOCXUYDGPT-KXUCPTDWSA-N 168.236 0.944 0 1 ACAF Nc1cnc2cnocc1-2 2356680110 VKRXTRUBPJLVQV-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=C(O)CCCC=C=CCO 14494950 LNDWPMYWLUFZEI-UHFFFAOYSA-N 156.181 0.945 0 1 ACAF endogenous,in-man O=C1C[C@H]2OCCCC2=NN1 231526087 KGQMHTKENPOXNY-ZCFIWIBFSA-N 154.169 0.041 0 1 ACAF Oc1cncn2ccnc12 2356310672 CJLJCDMCMPZHJI-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(NC(=O)[C@H]1CCCN1)=C(O)O 69487736 QGNKKSPCHQNXAJ-ZCFIWIBFSA-N 186.211 0.160 0 1 ACAF endogenous,in-vitro Cc1c(O)n2ccccc2nc1=O 13658391 FJEVGYDAQYMPGS-UHFFFAOYSA-N 176.175 0.709 0 3 ACAF Cc1ccc([C@H](N)N=O)c(O)n1 957756899 ZMQNFKPLBMKEIG-ZCFIWIBFSA-N 167.168 0.819 0 1 ACAF Oc1cc2cncc-2n[nH]1 2356321392 LCOOMTIEXJNIFR-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cc1ncnc2nocc12 2356345211 MPDUXXKGBHALFM-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF C[C@H]1C/C=C\[C@@H](O)CC(=O)CC(=O)O1 13433692 YRYGUSBXGHCZEK-JCIYNLPVSA-N 198.218 0.588 0 1 ACAF CC(C)=C1C(=O)N(C)C(=S)N1C 64526682 NXLOIMHTEGIUFU-UHFFFAOYSA-N 184.264 0.969 0 1 ACAF NCCS[C@H]1C[C@H]2CC(=O)N2C1 263614892 XUDBEWBIFKREBQ-BQBZGAKWSA-N 186.280 0.052 0 1 ACAF in-vitro Oc1nc2cncc-2c[nH]1 2356283052 BJXYGSQVWXIROZ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC[C@@H](O)C=CCO 2356284311 WPLHQARBFZMPTI-ZCFIWIBFSA-N 116.160 0.306 0 1 ACAF O=NN1CC=CCO1 5188080 JRIFTVNYAPUKTK-UHFFFAOYSA-N 114.104 0.471 0 1 ACAF O=C1COC[C@H]2OCCC[C@H]2O1 28885877 JUTHHQRVOOOAQP-RNFRBKRXSA-N 172.180 0.107 0 1 ACAF NC[C@@H]1C=C(C(F)(F)F)NO1 957615212 GOCWJIZZRAWYLO-VKHMYHEASA-N 168.118 0.295 0 1 ACAF CC1=CC(=O)N/C(=C/CCC(=O)O)N1 957718948 CRIIWEXUMWSXTD-XVNBXDOJSA-N 196.206 0.316 0 1 ACAF C=C1N=C2N=CNN2C(C)=C1C(=O)O 958006921 JMWOQVMJFIYQNL-UHFFFAOYSA-N 192.178 0.077 0 1 ACAF CC=C(C)C[C@@H](N)C(=O)O 2356610375 ZJAGBNLNDKYYNL-ZCFIWIBFSA-N 143.186 0.755 0 1 ACAF C[C@@H]1Cc2occ(O)c2C(=O)[C@H]1O 2356725648 IZIUQTMGHIWCOB-VHWMUFPASA-N 182.175 0.721 0 1 ACAF Cc1[nH]n(-c2ncccn2)c(=O)c1C 37947638 OATDPQFSTJFYMH-UHFFFAOYSA-N 190.206 0.572 0 1 ACAF C[S@@](=O)CCCCNC=S 98209105 ZWRKPZDQBQKJAE-JTQLQIEISA-N 179.310 0.692 0 1 ACAF in-vitro C=[S@@](C)(O)=NCC(N)=S 957902457 CLPPQEPOPACXIV-VIFPVBQESA-N 166.271 0.145 0 1 ACAF N=c1ncoc2cc[nH]c12 2356309922 ZQYZWQXYDXPYPV-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Cc1nnc2cnocc1-2 2356417001 NDNPNFKVLRVVNT-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF NC[C@@H](O)[C@]12C=C[C@@H](CC1)C2 100710787 SXCFOUQAPKTORC-DJLDLDEBSA-N 153.225 0.662 0 1 ACAF N[C@@H](CCSCCC[18F])C(=O)O 102813831 KAGGMRWAYDOFES-KLWVVWSUSA-N 194.262 0.881 0 1 ACAF CC(=O)CN1C=CS[C]1N 2356821184 CWKRALIHSXBNMJ-UHFFFAOYSA-N 157.218 0.501 0 1 ACAF CC(=O)CN1C=C(C)C=C[C]1N 2356868734 XSRHPZFOHJKBOJ-UHFFFAOYSA-N 165.216 0.799 0 1 ACAF O=NC1=C2NON=C2C[C@H](O)C1 104031507 HCHFKGIKYTXAMF-GSVOUGTGSA-N 169.140 0.010 0 3 ACAF COC1=CC(=O)O[C@]1(O)CC(C)C 2356686493 IHSMPASVXBYFRY-SECBINFHSA-N 186.207 0.808 0 1 ACAF CC1=C(C)[C@H](O)C=C[C@@H]1O 34816869 LYUFISBDGKDSAI-OCAPTIKFSA-N 140.182 0.614 0 1 ACAF C[C@H]1C=C(C(=O)O)C[C@H]2O[C@@H]12 238744605 OGZMDPACRQJBBZ-JHYUDYDFSA-N 154.165 0.805 0 1 ACAF CCc1[nH]c(=O)c2ccccc2[n+]1C 238772779 YFMKCGZMNQAWBR-UHFFFAOYSA-O 189.238 0.915 0 1 ACAF N=c1cnc2occ[nH]c1=2 2356333743 VTWHEECFJYXNJR-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF Cc1cnnc2oncc12 2356322487 JYRDICCJJLTELB-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF O=Cc1n[nH]c2c[nH]cc12 2356339884 AOQFAPSHRIJOPN-UHFFFAOYSA-N 135.126 0.704 0 1 ACAF Cc1nsc(N2C[C@@H]3C[C@@H]2CN3)n1 101137995 BUGAQDNJGPRVSP-NKWVEPMBSA-N 196.279 0.397 0 1 ACAF CC(=O)CC1=C[C@@H](O)[C@@H](C)OC1=O 2356631801 OSUVUWXVONVXOE-HTRCEHHLSA-N 184.191 0.198 0 1 ACAF CN1CCC[C@@H](c2nnn(C)n2)C1 13739824 GSZOXSXDSGWLJU-SSDOTTSWSA-N 181.243 0.019 0 1 ACAF C[C@@H](O)[C@@H](O)C=CC=C1C=CC(=O)O1 2356479229 IPDUSAIGZTXWBL-APPZFPTMSA-N 196.202 0.281 0 1 ACAF CC1=[N+](C)CCCN1C 1639396 HEIQXIIAGONLCT-UHFFFAOYSA-N 127.211 0.383 0 1 ACAF On1cc2ccncc2n1 2356283718 YIYFMZYNJLWYFX-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF O=CN1CCCC1=C(O)O 69488766 XGSAWCAUYKWVIZ-UHFFFAOYSA-N 143.142 0.524 0 1 ACAF endogenous,in-vitro CC(=O)NC1([C@H](N)N=O)CCCC1 957673077 OQGDINBOEKDECV-SSDOTTSWSA-N 185.227 0.487 0 1 ACAF N=c1occn2cncc12 2356464031 UXFKMYCXMGCNRC-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF N=Cc1cnc2occn12 2356743654 TXEZEGUUYVFQAJ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@@H](O)Cc1nc2ccnc(N)c2[nH]1 586891122 MZXQARSRMPCBCL-RXMQYKEDSA-N 192.222 0.463 0 1 ACAF C[C@H]1C(=O)N(C)[C@H]2SC=CN2C1=O 28261600 SNPBYFRINUYPGD-YLWLKBPMSA-N 198.247 0.425 0 1 ACAF COC(=O)[C@H]1C[C@@H]2CCC[C@@H]1N2 100805486 UQNMBYYNYGZWBK-FXQIFTODSA-N 169.224 0.690 0 1 ACAF COC/C=C/[C@@H](OC)OC(C)=O 263614302 GAKZYUOVCHCSBU-ZJELKQJVSA-N 174.196 0.725 0 1 ACAF in-vitro CC[C@@H]1O[C@@]2(CC1=O)CN1CC[C@H]2C1 13781542 UCBMMZUQOWFFKQ-LSJOCFKGSA-N 195.262 0.829 0 1 ACAF C[C@H]1C[C@H](CN)C[C@@H](CO)C1 13152090 OCRWQOBBCGSFAT-CIUDSAMLSA-N 157.257 0.990 0 1 ACAF Nc1cc2nconc-2c1 2356284840 SKFCRTOZAJYDQU-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1ocnc2cnnc1-2 2356517620 PAYYYDQEUGVEGL-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF c1cncc(N2C[C@H]3C[C@H](C2)N3)c1 100086517 XRPYIWLXAMYVGT-RKDXNWHRSA-N 175.235 0.632 0 1 ACAF N[C@H](N=O)c1cccnc1 957756839 UFESCTBXAJJDGB-ZCFIWIBFSA-N 137.142 0.805 0 1 ACAF Cc1cnc2connc1-2 2356284533 GOFHDKIDVKUVIA-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1conc2nccc1-2 2356292155 MONYCHXMQKNRGE-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1 96273356 RPPABJHZNYUIDN-DTORHVGOSA-N 182.267 0.464 0 1 ACAF c1ncn(-c2ccoc2)n1 2356283689 XERYQTZPXMRZBG-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF Cc1ccc2nnnc-2o1 2356284659 PAHUFLCSZCUPEU-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H](O)[C@@H](O)C=CC=C1C=CC(=O)O1 2356479230 IPDUSAIGZTXWBL-CBAPKCEASA-N 196.202 0.281 0 1 ACAF NC[C@H](O)[C@@H]1C[C@@H]2CC[C@@H]1C2 169359379 QVFSOAGZAXKYPR-BGZDPUMWSA-N 155.241 0.742 0 1 ACAF C=C1C=C(C)n2nc(N)c(N)c2N1 958004543 RNFJMSHKKHRPAW-UHFFFAOYSA-N 177.211 0.848 0 1 ACAF C[C@@H](O)[C@@H](O)C=Cc1cocn1 2356553995 OJHXOUXLAAAJPT-SVRRBLITSA-N 169.180 0.430 0 1 ACAF C[C@@H]1C=C(N)NCC1 103523007 XSGKRRZSNPERQU-YFKPBYRVSA-N 112.176 0.416 0 1 ACAF in-vitro CC(C)(C)CC(=O)N1C[C@@H]2C[C@@H]1CN2 1857620144 VFHAHVDEHGECBQ-DTWKUNHWSA-N 196.294 0.995 0 1 ACAF O=c1ccc2c[nH][nH]nc1-2 2356489196 NMXYSBHXNGRFFA-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF C=CNC#N 101145494 KHCDHZHDHPXIHE-UHFFFAOYSA-N 68.079 0.201 0 1 ACAF N[C@@H](c1nc2cnncc2[nH]1)C1CC1 587255962 WIFGZTBRJBQKQX-MRVPVSSYSA-N 189.222 0.763 0 1 ACAF CC=C1COC(=O)C[C@@H]1CC(=O)O 2356309779 MRTKEGDWVJCJJG-ZETCQYMHSA-N 184.191 0.971 0 1 ACAF Cc1cnnn1[C@@H]1CN2CCC1CC2 13453065 GXVLYCXUVJALAM-SNVBAGLBSA-N 192.266 0.853 0 1 ACAF C[C@@H]1CC[C@@]2(O)C3COC(OC3)[C@@H]12 2356379628 AYFKHTYBIXPONQ-XGPWMBCASA-N 184.235 0.766 0 1 ACAF Oc1ncc2ncc[nH]c1-2 2356283197 HRYBUKXSRFKGAF-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@H](C)[C@@H]12 2356326777 ZNLOKJLITCSYPQ-XWMFUOCPSA-N 184.235 0.955 0 1 ACAF CC1=C[C@@H](C)OC1=O 1556980 SAXRUMLUKZBSTO-RXMQYKEDSA-N 112.128 0.878 0 1 ACAF endogenous,in-man COc1cc2nc(CCO)[nH]c2cn1 586894417 DKJUBURMBJFPIU-UHFFFAOYSA-N 193.206 0.501 0 1 ACAF CN(C)C(=O)C1=CC[C@H]2CC[C@@H]1N2 26174054 OHXWQSMZRBQESX-CBAPKCEASA-N 180.251 0.525 0 1 ACAF CN1CC[C@H]1COc1cccnn1 26656565 KXRGKVKUUXYYLY-QMMMGPOBSA-N 179.223 0.560 0 1 ACAF OCCNc1[nH]ccc2ncnc1-2 101190855 SCFLFMKNVHCJRV-UHFFFAOYSA-N 178.195 0.314 0 1 ACAF Cc1ccc[n+](C)c1CCCO 169328787 OVOBPZJOJYWVQM-UHFFFAOYSA-N 166.244 0.744 0 1 ACAF CCOCC(=O)OCl 238752806 GBZRULPYBFGUIO-UHFFFAOYSA-N 138.550 0.720 0 1 ACAF CC[C@H](O)c1nc2cc(N)ncc2[nH]1 586901707 YWLDJZRXFHYBEB-ZETCQYMHSA-N 192.222 0.984 0 1 ACAF CC1=C(C)[C@H](O)C=C[C@H]1O 34816873 LYUFISBDGKDSAI-HTQZYQBOSA-N 140.182 0.614 0 1 ACAF O=Cc1c[nH]n2nccc12 2356737099 UPOFOVJCRMZURM-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF C=[S@](=O)(NC)c1cccc(N)c1 231233795 AAHRZNQYYSUDOF-GFCCVEGCSA-N 184.264 0.479 0 1 ACAF CC=CC=C[C@H](O)C[C@@H](O)CCO 2356382213 RDEMBVWNDISGTG-UWVGGRQHSA-N 186.251 0.613 0 1 ACAF CSc1nnc(O)c2cc(C)nn12 24826941 VWWRTJOHMWMURW-UHFFFAOYSA-N 196.235 0.860 0 1 ACAF C[C@@H]1CCCCN1[N+](=O)NO 377836297 KJAZNZBEYKRTHI-ZCFIWIBFSA-N 160.197 0.449 0 1 ACAF N=c1cnn2cccc2o1 2356495231 KQZYGOUMIZHGKZ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CCN[C@H]1NNC(=S)S1 618012084 NGUZLJQEDCGIKO-VKHMYHEASA-N 163.271 0.005 0 1 ACAF CC=CCC[C@H](O)C[C@H](O)CCO 2356489887 NRWIMDSYLCLSTJ-VHSXEESVSA-N 188.267 0.837 0 1 ACAF C=[S@@](C)(=O)Nc1cccc(N)c1 168341902 TZIOVIIBDYQDLT-LBPRGKRZSA-N 184.264 0.942 0 1 ACAF On1ccnc2nccc1-2 2356283286 KKPZBRFMBVBWIQ-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF O=Cc1ccn2[nH]ncc12 2356768563 RYNAECQPGKOPNB-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF CC(=O)CN1C=C(Cl)C=C[C]1N 2356864880 XNKNSJRXZZYPLV-UHFFFAOYSA-N 185.634 0.976 0 1 ACAF O=C(O)c1cnc2[nH]c(O)cc2c1 957956884 YHNLGAPAPOTNAW-UHFFFAOYSA-N 178.147 0.967 0 1 ACAF Oc1cc2ccnnc2[nH]1 2356284951 XIQKIBDBOIFFSH-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF C1=CN=NC1 12502565 DEEPVUMBLJVOEL-UHFFFAOYSA-N 68.079 0.966 0 1 ACAF in-vitro COC1=NO[C@@]2(C1)CN1CCC2CC1 73195966 KJSGWTISVQHSOR-JTQLQIEISA-N 196.250 0.831 0 1 ACAF CN(C)C(=O)n1oc(C2CC2)cc1=O 299871253 YEYYXYUXOTYUTB-UHFFFAOYSA-N 196.206 0.848 0 1 ACAF CC=C[C@@H]1OC(=O)C[C@@H](O)[C@H]1C 2356726729 UHQLZADFLWDALF-PRJMDXOYSA-N 170.208 0.875 0 1 ACAF CC(=O)CN1[C](N)SC=C1C 2356851574 DXLURHQGBPPWST-UHFFFAOYSA-N 171.245 0.891 0 1 ACAF C[C@H]1OC[C@H](CN(C)C)O1 2015673 KHUCQBZVGWVHNJ-BQBZGAKWSA-N 145.202 0.309 0 1 ACAF CN(N=O)[C@H]1CCCS1(=O)=O 27866160 GBTPTCNDVFWBGQ-RXMQYKEDSA-N 178.213 0.134 0 1 ACAF Oc1ncc2cnc[nH]c1-2 2356671542 CJBODFWCFJCNAR-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cc1ncn([C@H]2CN3CC[C@H]2C3)n1 13724998 KBTYGJMDMGMINJ-IUCAKERBSA-N 178.239 0.463 0 1 ACAF O=C1CC[C@H](NNc2ccccc2)N1 32134316 MPLPRSQSTUWJDA-VIFPVBQESA-N 191.234 0.839 0 1 ACAF NC12C[C@H]3C[C@H](C1)CC(CO)(C3)O2 101481600 ZGCYJJMQNSRQOJ-DKEVHCRPSA-N 183.251 0.613 0 1 ACAF [O-][n+]1onc2cc3nc(O)[nH]c3cc21 1772650132 QYIFOQLFGGTZRI-UHFFFAOYSA-N 192.134 0.043 0 1 ACAF C1=NC=NC1 12503514 LGRQUXHYJBFGTM-UHFFFAOYSA-N 68.079 0.099 0 1 ACAF in-vitro NC(N)=Cc1cccc(C(=O)O)c1 27322588 XZFLSVKZDFKAAI-UHFFFAOYSA-N 178.191 0.601 0 1 ACAF OC(O)=S 59092131 WRWHFVRDUAQRIQ-UHFFFAOYSA-N 78.092 0.387 0 1 ACAF in-vitro OP(O)C1=CCNCC1 169716937 NORNDRSGERXNFC-UHFFFAOYSA-N 147.114 0.160 0 1 ACAF COCCC[C@H](N)N=O 957756840 UFMOHYMKPFYYJO-RXMQYKEDSA-N 132.163 0.464 0 1 ACAF C=Cc1noc2nccn12 2356555541 YPKHHABAGVKXDE-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF NC[C@H]1[C@@H]2C=C[C@H](CC2)[C@@H]1CN 105071861 PNVJCDFWKGDJBZ-IMSYWVGJSA-N 166.268 0.732 0 1 ACAF CN1C(=O)OC[C@@H]1Cc1cncn1C 29317242 MTYZOIXWYWWHAX-QMMMGPOBSA-N 195.222 0.413 0 1 ACAF CC1=CC(Cl)=C[C@H](O)[C@@H]1O 59064692 NNJPFUSOJVYIKX-NKWVEPMBSA-N 160.600 0.791 0 1 ACAF in-vitro C[C@]12O[C@]3(O)[C@H]4[C@@H]1[C@H]1C[C@@H]4[C@@H]4[C@@H]1[C@@H]2[C@@H]43 195506667 PENAUTLHAQSFJP-VLFRNJLHSA-N 190.242 0.852 0 1 ACAF COc1cc(=O)oc(CO)c1C 1772604652 NYYQBSUCPHNFQS-UHFFFAOYSA-N 170.164 0.449 0 1 ACAF CC(C)CCN1N=NC(=O)[C@H]1C(N)=O 1772646200 RCWNTKBPWDZWCV-ZCFIWIBFSA-N 198.226 0.096 0 1 ACAF O=Cc1cnc2[nH][nH]cc1-2 2356614148 IUNIMAYKWYYOED-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF N[C@H](C[C@@H]1CCCCC(=O)N1)N=O 957718984 ICXFZNYVVMKDDH-BQBZGAKWSA-N 185.227 0.487 0 1 ACAF COc1ccn2c1[C@H](O)CC2 6019360 UXZVEQHBBVIUCC-ZCFIWIBFSA-N 153.181 0.934 0 1 ACAF biogenic,in-vitro CN[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 95583035 ICXUHHKHSVYMOB-FKSUSPILSA-N 167.208 0.481 0 1 ACAF Oc1ccc2cnn[nH]c1-2 2356283549 REIJUBRGTREBKW-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)C=C1NC(=O)[C@H](C)NC1=O 2356788795 CMAZZORFNVWTEF-LURJTMIESA-N 182.223 0.161 0 1 ACAF C[C@H]1OC[C@]2(CN3CC[C@@H]2C3)O1 13889518 BKWTWVOXJHEHBQ-YIZRAAEISA-N 169.224 0.454 0 1 ACAF C[C@H]1C(=O)N(C)[C@@H]2SC=CN2C1=O 28261590 SNPBYFRINUYPGD-XNCJUZBTSA-N 198.247 0.425 0 1 ACAF Oc1cc2nncc-2c[nH]1 2356284991 YNQBCTUOJKAXSG-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@@H](O)C[C@@H]1O 2356312308 OBMLZGDTTDRNLZ-JBDRJPRFSA-N 174.240 0.135 0 1 ACAF N=c1ccoc2c[nH]nc12 2356317905 ACMZNKRNAMPZTN-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF c1ccc(-c2ccnc3nnnn23)nc1 653819586 FHQOPFZJUZOMNM-UHFFFAOYSA-N 198.189 0.581 0 1 ACAF Nc1cnc2cncc-2o1 2356500729 AMFCZPSEQYHNKJ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@H]1OC(=O)/C=C/[C@H](O)/C=C\[C@H]2O[C@@H]12 169291977 LTZSTGONUVZIKC-VZTKCFJKSA-N 196.202 0.172 0 1 ACAF O=C1C[C@H]2C=C[C@@H]1[C@@H]2CO 5600754 XSHUVUHFTUELGA-FSDSQADBSA-N 138.166 0.370 0 1 ACAF N=c1cnc2[nH]ccc2o1 2356283428 PYPWJSWGUZYITO-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C=CC=C1CO[C@@]23CC[C@@H](O2)[C@H](O)[C@H]13 2356319804 GXAVFSLMAAWQQC-RCWTZXSCSA-N 194.230 0.995 0 1 ACAF CO[C@@H]1C=CC2=CC(=O)O[C@@H]2C1 2356340868 ZNGZXLVMNCCHAT-HTQZYQBOSA-N 166.176 0.813 0 1 ACAF CO[C@H](N)Cc1ccc2c(c1)OCO2 27214186 AQUFNTXACVPXHN-JTQLQIEISA-N 195.218 0.889 0 1 ACAF NC1=NC(=O)CC(c2ccccc2)=N1 100055646 VAZOWPANWQFDOH-UHFFFAOYSA-N 187.202 0.721 0 1 ACAF Cc1cc2cnonc-2n1 2356315408 XALXSUZKOHLZAR-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF COC1=C(C(C)C)C(=O)O[C@@H]1O 2356802139 RWUFSHWKIQBDRF-QMMMGPOBSA-N 172.180 0.418 0 1 ACAF C[C@H]1C(=O)C=COC1=O 204632887 AOBLALGUEDLPGS-BYPYZUCNSA-N 126.111 0.262 0 1 ACAF CCC=C[S@@](=O)C[C@@H](N)C(=O)O 2356458793 SNXJMSVHWSIWAN-SREIQFSDSA-N 191.252 0.071 0 1 ACAF CC=CCC[C@H](O)C[C@@H](O)CCO 2356489886 NRWIMDSYLCLSTJ-UWVGGRQHSA-N 188.267 0.837 0 1 ACAF CCC[C@H](O)[C@@H]1C(=O)OC[C@H]1C 5839440 LGIWBHBXTVSVNT-GJMOJQLCSA-N 172.224 0.957 0 1 ACAF in-vitro COc1cn2c(=O)ccc(O)c2cn1 238774328 ATJLTTDKKHOYFB-UHFFFAOYSA-N 192.174 0.409 0 1 ACAF N#CNN(O)c1ccc(C(=O)O)cc1 2356819006 DYGGOKCVXBVXGL-UHFFFAOYSA-N 193.162 0.566 0 1 ACAF CS[C@H]1[C@@H](O)C[C@H](O)O[C@@H]1C 6490940 PUECVJLJBFVUMI-XZBKPIIZSA-N 178.253 0.206 0 1 ACAF in-vitro N=c1nc2cccc-2[nH]o1 2356283729 YVWLSSPPHMYZDO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@]1(CO)[C@@H]2C=C(CO)CC[C@@H]21 2356326441 WZQMMOCXUYDGPT-IVZWLZJFSA-N 168.236 0.944 0 1 ACAF O=Cn1ncc2[nH]ccc21 2356413086 MSPKOSBWPRQTMZ-UHFFFAOYSA-N 135.126 0.403 0 1 ACAF N=c1ccc2o[nH]ncc1=2 2356757260 YVCWZRBWCZTNCL-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF C[N+](C)=c1[nH]c2ccccc2[nH]1 1617890 NMTCCVZABWWGSB-UHFFFAOYSA-O 162.216 0.528 0 1 ACAF COC(=O)[C@@H]1[C@@H]2CCCC[C@H]1OC2=O 16918672 QNGYNLNQBVPUBQ-XLPZGREQSA-N 198.218 0.891 0 1 ACAF N[C@@H](Cc1nc2cccnc2[nH]1)N=O 957956886 YQEVCNXYRCYQJW-ZCFIWIBFSA-N 191.194 0.552 0 1 ACAF C1C[N@@]2[N@@]3CCC[C@@]23C1 1857623926 SEKBAPQAQRVRTA-XHNCKOQMSA-N 124.187 0.803 0 1 ACAF N=c1cc2[nH]cncc-2o1 2356284978 YDORGPQRNIDZMN-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Cc1cc2cnnoc-2n1 2356376764 WTTYKTVHTILCDA-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H]1OC[C@@H](CN(C)C)O1 2015672 KHUCQBZVGWVHNJ-RNFRBKRXSA-N 145.202 0.309 0 1 ACAF C[C@]12CC(=O)[C@@H]3C[C@@]31[C@@](C)(O)CO2 137371455 DIAWRORHQSYDTG-LKEDHPFLSA-N 182.219 0.505 0 1 ACAF CC=CC=C(OC)[C@H](O)[C@H](C)O 2356532852 ZPDLFPKAXILTNN-IONNQARKSA-N 172.224 0.835 0 1 ACAF O=C(O)C=C[C@@H](O)CCCCCO 2356536527 NCEMXVVEHUOYMT-QMMMGPOBSA-N 188.223 0.541 0 1 ACAF CC1(C)O[C@H]2CCC(=O)[C@@H]1O2 26645628 ULRXTALEWHTCCR-BQBZGAKWSA-N 156.181 0.869 0 1 ACAF Nc1occc2nncc1-2 2356574575 FHXRTHZRAZADAY-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=c1ccc2cn[nH]oc1=2 2356736821 SDWCPBTZCQETOF-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF CC=C[C@H]1CN[C@H](C(=O)O)C1 2356807744 YBQHMMDMTXCKCE-RQJHMYQMSA-N 155.197 0.625 0 1 ACAF CCOc1noc2c1CCNC2 95589610 PWQUBUBSTCUDQV-UHFFFAOYSA-N 168.196 0.719 0 1 ACAF O=C(O)C(=O)CC1=CC[C@H](O)C=C1 100087567 HDHFXEPVMQZSFA-SSDOTTSWSA-N 182.175 0.277 0 1 ACAF in-vitro CN1O[C@H]2C[C@@H]3CNC[C@@H](C3)[C@@H]2C1=O 169301820 AUAFGPAFUSEDMV-HXFLIBJXSA-N 196.250 0.004 0 1 ACAF C[C@@H]1C[N@@]1C[C@@H](O)CC1CC1 1857534064 AOCXIPTYJYSCKJ-JEZHCXPESA-N 155.241 0.852 0 1 ACAF N=c1cc2cno[nH]c-2c1 2356284453 BHSNTYJMTLBWKJ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF COC1=NO[C@@H]([C@@H]2CCCN2C)C1 66259517 ZEDLJHYUUZMPBO-JGVFFNPUSA-N 184.239 0.829 0 1 ACAF O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@H]1[C@@H]1[C@H]2C[C@@H]3[C@@H]41 195364233 WTUFOKOJVXNYTJ-RAZZOAKPSA-N 174.199 0.512 0 1 ACAF Oc1cncc(OC[C@@H]2CCCN2)c1 473095198 XKTDZPFHTDLVPX-QMMMGPOBSA-N 194.234 0.918 0 1 ACAF O=c1cnn2cc[nH]c2c1 2356283561 RZMDMDWRLHLYQT-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF C[C@]12C(=O)NC(=O)[C@@]1(C)[C@H]1CC[C@@H]2O1 1705087 PHOUKBDDOYWEMY-YUMGAWCOSA-N 195.218 0.217 0 1 ACAF CN[C@@](C)(C[18F])C(=O)O 101210968 YXVQATKULUENAL-MAWXAGFGSA-N 134.141 0.019 0 1 ACAF C[n+]1cccc(-c2ncno2)c1 103193783 IMCWPPSHWPLIRA-UHFFFAOYSA-N 162.172 0.561 0 1 ACAF Cc1ccn(CC[C@@H](N)N=O)n1 957974753 NWSCASTUMHRCNH-ZETCQYMHSA-N 168.200 0.633 0 1 ACAF Oc1cncn2nccc12 2356284690 QRGRNXICDLWDIC-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(C)[C@H]1CN(C(=O)O)C1=O 26376113 BCMORMGNOONTNB-RXMQYKEDSA-N 157.169 0.779 0 1 ACAF N=c1cncc2o[nH]cc1-2 2356745072 AYLKPBZZZRTCJU-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Oc1ccc2[nH]nncc1-2 2356756658 ASIMRGDSMTZEQT-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[C@@H]1Oc2cccc(O)c2[C@H](O)[C@H]1O 2356787805 BRKZRNZFWQTUBZ-AGEOJFDCSA-N 196.202 0.567 0 1 ACAF Oc1cc2[nH]ncc2cn1 2356283381 MWTBPXSROKDDQY-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF N=c1cc2cncc-2o[nH]1 2356284710 RDVHVPIAKHVMKH-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Oc1c[nH]c2ccnc-2n1 2356308003 JLBFDCDRHAABCZ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@@](C)(O)C[C@H]1O 2356356438 BJZRFKXFOOGZMJ-JXUBOQSCSA-N 188.267 0.525 0 1 ACAF Nc1cc2nncoc-2c1 2356284895 VSWVLIKCXNBPRK-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1cc2nconc-2n1 2356285043 ZWJLCLYXYYTODJ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF NCC[C@H](N)[C@@H](N)Cc1ccccc1 2356580181 PUQDKCCTNLDRFF-QWRGUYRKSA-N 193.294 0.233 0 1 ACAF O=C(O)N1CCc2onc(O)c2CC1 28003087 IDWNOLBZCQVLKA-UHFFFAOYSA-N 198.178 0.459 0 1 ACAF OS(O)(O)CCN1CCOCC1 169311201 BNCLILUMVSPPMI-UHFFFAOYSA-N 197.256 0.542 0 1 ACAF Oc1cc2[nH]ccc2nn1 2356675360 SPEDLJXPCJERFI-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF Nc1occc2ncnc1-2 2356677714 VZLHORFOKOCIKE-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF COc1cc(CO)oc(=O)c1C 2356720285 VKPYFRHGYZSIRG-UHFFFAOYSA-N 170.164 0.449 0 1 ACAF CCCCN=c1[nH]c(=N)[nH]c(C)c1F 1857581511 TWZGXSCMTCWHKE-UHFFFAOYSA-N 198.245 0.971 0 1 ACAF N=c1ccc2n[nH]oc-2c1 2356283057 BVUAXBNUQKNHCI-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF N=c1cnc2cccon1-2 2356284905 WOSCGBYTOWTBEQ-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF N=c1ncoc2c[nH]cc12 2356746592 FUHHTDCOMUKOHK-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF O[C@@H]1C=CC(Cl)=C[C@H]1O 34278437 VRIMFKOJXSTIGX-PHDIDXHHSA-N 146.573 0.401 0 1 ACAF O=c1[nH]cc2[nH]ccnc1-2 2356283314 LBJCPMZPLAISFG-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF Cc1ccc2nnonc1-2 2356283724 YOXJHPLLPATSMX-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1ccc2onncc1-2 2356541120 OPTXNJJHILYIAZ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@H](O)C=CC(=C[C@@H](C)O)CO 2356569324 KWETYTFGFLMCQO-JGVFFNPUSA-N 172.224 0.223 0 1 ACAF CC=C[C@H](O)[C@H]1C=CC(=O)O1 2356683374 SMKPKIFBQCUYGS-NKWVEPMBSA-N 154.165 0.405 0 1 ACAF CO[C@@H]1CCNC(=O)c2[nH]ccc21 2356799074 TYNSUAUKOPSTEO-SSDOTTSWSA-N 180.207 0.836 0 1 ACAF CC=CC=C(CO)[C@H](O)[C@H](O)C=CC 2356684400 QPHIDXVWDBPNIM-MNOVXSKESA-N 198.262 0.779 0 1 ACAF Nc1ccc(C(=O)NC(=O)O)cc1 139147057 ARMMLECMMNNZJK-UHFFFAOYSA-N 180.163 0.677 0 1 ACAF endogenous,in-vitro Nc1ncc2concc1-2 2356284618 MODSPOLOJNJLSC-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(C)=CN[C@@H](N)C=N 2356463121 PIQOJRYKDAUYSO-ZCFIWIBFSA-N 127.191 0.434 0 1 ACAF C1CNSC1 64624855 CZSRXHJVZUBEGW-UHFFFAOYSA-N 89.163 0.628 0 1 ACAF in-vitro O=C1C[C@@H]2C=C[C@@H]1[C@H]2CO 105483704 XSHUVUHFTUELGA-XVMARJQXSA-N 138.166 0.370 0 1 ACAF N[C@@H](N=O)[C@@H]1CCCCN1 957719084 UOCNJTNBANCUML-WDSKDSINSA-N 143.190 0.180 0 1 ACAF C[C@H](O[C@H]1CCCCO1)[C@@H](N)N=O 957756802 QGDJRWGJOYYUGY-FXQIFTODSA-N 188.227 0.969 0 1 ACAF COC(=O)C1=C[C@H]2CCN(C1)C2 28219722 ZZIYLVCIMJMLLL-SSDOTTSWSA-N 167.208 0.421 0 1 ACAF C=C1C=C(C)N(CCC(=O)O)C(=O)N1 957689753 SECHFPRQVHGJAA-UHFFFAOYSA-N 196.206 0.904 0 1 ACAF Nc1ncc2cocnc1-2 2356743339 UVSYZBMPZXNBNZ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Oc1nnc2cc[nH]cc1-2 2356284465 CAMLRERHTWPKTC-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)CCN[S@](C)=O 2356792086 JHQRXBPSJKWMKP-VIFPVBQESA-N 149.259 0.916 0 1 ACAF CC1(C)O[C@]2(C)CC[C@]1(O)C[C@H]2O 104383706 PEWQMISWINPIPZ-QNSHHTMESA-N 186.251 0.830 0 1 ACAF in-man C[C@H]1OC(=O)/C=C/[C@@H](O)/C=C\[C@H]2O[C@@H]12 195166524 LTZSTGONUVZIKC-INFVUKKMSA-N 196.202 0.172 0 1 ACAF C[C@@H]1CC[C@]2(C[C@H]3OC(=O)C[C@H]3O2)O1 238777276 XNJDUGALSDZUTA-DQUBFYRCSA-N 198.218 0.986 0 1 ACAF C=Cc1cnn2oncc12 2356283719 YKEGZXJUVQIZKJ-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CC=CC=C(CO)[C@@H](O)[C@H](C)O 2356688932 RRFNHQIEVWBAEI-CBAPKCEASA-N 172.224 0.223 0 1 ACAF Cc1nc(C)c2c(=O)[nH][nH]cc1-2 104336389 KTYLUSGCODHOQF-UHFFFAOYSA-N 163.180 0.820 0 3 ACAF CC(C)C(NC(N)=O)=C(O)O 69488679 VYQUHJSRTQFPDV-UHFFFAOYSA-N 160.173 0.596 0 1 ACAF endogenous,in-vitro Cc1cc2nnncc2o1 2356283412 PBFRDDUFWMAJGQ-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF N[c-]1c(C(=O)O)cccc1=O 100198898 FXIOCQYIGACTMY-UHFFFAOYSA-N 152.129 0.046 0 1 ACAF in-vitro Cc1ccn(-c2cnoc2N)n1 1857644466 PZXLYYGPEHBAFQ-UHFFFAOYSA-N 164.168 0.751 0 1 ACAF CCOC(=O)NN1CC=CCC1 29567270 VRIIGDREOCLUPJ-UHFFFAOYSA-N 170.212 0.909 0 1 ACAF NC[C@@H](O)[C@]12C=C[C@H](CC1)C2 40723793 SXCFOUQAPKTORC-IWSPIJDZSA-N 153.225 0.662 0 1 ACAF CC(NC(=O)[C@H](N)C(C)C)=C(O)O 100388762 NSURZNDHCRRJQQ-ZCFIWIBFSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro CN[C@](C)(C[18F])C(=O)O 101764278 YXVQATKULUENAL-UQODWZDHSA-N 134.141 0.019 0 1 ACAF O=Cc1cc2[nH][nH]cc-2n1 2356284136 PMLVRQJEOVOULF-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF Nc1cc2cncc-2no1 2356284503 FJCWIRDPDLWLJI-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=Cc1cnn2[nH]ccc12 2356606394 NXBBBIKBQGNHRZ-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF O[C@H]1C=C(Cl)C=C(Cl)[C@@H]1O 59066833 BZVRFLQGRRHJBO-WDSKDSINSA-N 181.018 0.967 0 1 ACAF in-vitro CC(C)N1CCO[C@H]([C@H](N)N=O)C1 957693737 XDIRUGASIIAENQ-JGVFFNPUSA-N 187.243 0.147 0 1 ACAF N=c1ccn2ocncc1-2 2356284697 QXWCKXKSQCQQPE-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF C[C@@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 40849212 ZLOQOYIWTGOTQI-BYPYZUCNSA-N 190.210 0.325 0 1 ACAF CC=C[C@H](O)[C@H]1CCC(=O)O1 2356620883 HSLUVDZLTGWSDM-NKWVEPMBSA-N 156.181 0.629 0 1 ACAF CO[C@H](COC(=O)C(C)C)OC=O 2356660580 IDDLFZIEKGHOQH-ZETCQYMHSA-N 190.195 0.331 0 1 ACAF N=C(N)SCC1=C(O)C=C[CH]N1 2356855600 XCUWBNQIVDLZJH-UHFFFAOYSA-N 184.244 0.704 0 1 ACAF O[C@@H]1C(Cl)=CC=C[C@H]1O 4978599 CEKJBAXHIQWXBY-PHDIDXHHSA-N 146.573 0.401 0 1 ACAF in-vitro CO[C@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12 29409478 SGZNKYUFMDFMNL-ALXXOCQFSA-N 184.191 0.309 0 1 ACAF O[C@H]1C=CC(Cl)=C[C@@H]1O 34278438 VRIMFKOJXSTIGX-WDSKDSINSA-N 146.573 0.401 0 1 ACAF O=C(O)c1cc2[nH]ccc2c(CO)n1 1857583360 VOSMKCSLGUDFMC-UHFFFAOYSA-N 192.174 0.753 0 1 ACAF CN1CC[C@]2(O)OCCC[C@H]2C1 36386185 KFMITKWTVILOJC-IUCAKERBSA-N 171.240 0.437 0 3 ACAF CC(C)C1=C[C@@H](O)[C@@](C)(O)C[C@@H]1O 14588886 SYRVWXFZYGDVTF-AEJSXWLSSA-N 186.251 0.445 0 1 ACAF endogenous,in-man Nc1ccc([C@@H](N)N=O)nc1 957756698 IVXFMESBAAOOJC-LURJTMIESA-N 152.157 0.388 0 1 ACAF NC(=O)C=Cc1ccc(C(=O)O)o1 2356648663 LOPZAHKXOQSTTB-UHFFFAOYSA-N 181.147 0.476 0 1 ACAF CC(C)(O)[C@@]1(O)C=C[C@](C)(O)CC1 14588879 VSZLGEHZLXBMON-VHSXEESVSA-N 186.251 0.589 0 1 ACAF N[C@H](N=O)[C@@H]1CCCCN1 957719081 UOCNJTNBANCUML-NTSWFWBYSA-N 143.190 0.180 0 1 ACAF N[C@H](N=O)[C@@H](O)c1ccccc1 957756645 FJANPNCWVNAHEC-JGVFFNPUSA-N 166.180 0.771 0 1 ACAF Oc1c[nH]cc2nncc1-2 2356568952 HBCVJTOUZPUKCA-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)[C@@H]1C=C[C@](C)(O)[C@@H](O)[C@@H]1O 2356804479 XGHAQANKWRPDSO-JXUBOQSCSA-N 186.251 0.301 0 1 ACAF C[C@H]1OC[C@@]2(CN3CC[C@@H]2C3)O1 4613 BKWTWVOXJHEHBQ-DJLDLDEBSA-N 169.224 0.454 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2CCC[C@@H]1N2 100805466 HHXDJDWQQPSWHW-CIUDSAMLSA-N 169.224 0.833 0 1 ACAF c1csc(N2C[C@@H]3C[C@@H]2CN3)n1 101107554 FSUYCRFNVMAERN-NKWVEPMBSA-N 181.264 0.694 0 1 ACAF CNC(=S)[C@@H]1CSCN1N=O 473114939 PMRFEARQLWINRR-BYPYZUCNSA-N 191.281 0.590 0 1 ACAF CC(C)c1cc([C@H](O)CO)n[nH]1 1857568320 VPAAPLJDFMDAPU-MRVPVSSYSA-N 170.212 0.559 0 1 ACAF Oc1cnn2cccc2n1 2356455643 BRYHFOFCCKOVAQ-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(=O)CN1[CH]C=CC=C1N 2356860435 YYCWBKOLTMTSQD-UHFFFAOYSA-N 151.189 0.409 0 1 ACAF CC(=O)NC(C)=C(O)O 69488583 CQAAUATVUPRVIK-UHFFFAOYSA-N 131.131 0.428 0 1 ACAF endogenous,in-vitro O=C(O)[C@H]1C[C@@H]2[C@@H]3CC[C@@H]2[C@@H]1C3=O 195524512 DJXDALFGIUAWMQ-WXUMCUSRSA-N 180.203 0.932 0 1 ACAF c1cnc([C@H]2CN3CC[C@H]2C3)cn1 13448211 AOKDDLNSLKZPSN-IUCAKERBSA-N 175.235 0.896 0 1 ACAF CC1=CC[C@@H]([C@@](C)(O)CO)C[C@@H]1O 85510801 VUNSDEOQEDMXMD-UTLUCORTSA-N 186.251 0.447 0 1 ACAF biogenic,in-vitro C=[S@@](=O)(NC)c1cccc(N)c1 231233771 AAHRZNQYYSUDOF-LBPRGKRZSA-N 184.264 0.479 0 1 ACAF C[C@@H](O)Cc1nc2ccnc(O)c2[nH]1 586890462 JUJHKUQZTXAOJD-RXMQYKEDSA-N 193.206 0.587 0 1 ACAF Cc1cnnc2cnoc12 2356283635 WDTOAKSLMFHMLZ-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF Oc1nsc2c1CCNCC2 28001106 FMGALWVOSRWVLT-UHFFFAOYSA-N 170.237 0.537 0 1 ACAF Cc1nc2ncnn2c2c1CCN2C 28012484 SPHFMSUGCCJAKG-UHFFFAOYSA-N 189.222 0.425 0 1 ACAF OC(O)[C@@H](O)c1ccccc1 34408116 KAPBIUGYNCGAAZ-ZETCQYMHSA-N 154.165 0.031 0 1 ACAF endogenous,in-vitro N=C[N+]1=C([C-](O)O)CCC1 69488716 JBMFMSBAPGRKDI-UHFFFAOYSA-N 142.158 0.075 0 1 ACAF endogenous,in-vitro N[C@@H](N=O)c1ccc(CO)c(CO)c1 957756905 ZRCBZQIKAJDWLR-VIFPVBQESA-N 196.206 0.395 0 1 ACAF CC1(C)O[C@]2(C)CC[C@]1(O)C[C@@H]2O 100830157 PEWQMISWINPIPZ-SFGNSQDASA-N 186.251 0.830 0 1 ACAF endogenous,in-man CC[C@@H]1ON(C)[C@H]2CN(C)C(=O)[C@@H]12 6003963 WPMZCAKQMLGJBG-BIIVOSGPSA-N 184.239 0.099 0 1 ACAF CCN1C(=O)O[C@@]2(CCN(C)C2)C1=O 13832504 LUQZBZMWGAGZAU-SECBINFHSA-N 198.222 0.059 0 1 ACAF C/C=C1/NC(=O)C(CC(=O)O)=C(C)N1 957718952 DMWUNXOEAVDVNW-XVNBXDOJSA-N 196.206 0.316 0 1 ACAF CC(=O)c1c(C)[nH]c(O)c1CC(=O)O 957942110 NKQKXUVZXUNOBK-UHFFFAOYSA-N 197.190 0.858 0 1 ACAF Cc1ncc2nconc1-2 2356711175 MAICLTXEAIDOTJ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N=c1cnc2co[nH]cc1-2 2356711340 TYRLCHHCTPTLBA-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(C)c1cc([C@@H](O)CO)n[nH]1 1857568321 VPAAPLJDFMDAPU-QMMMGPOBSA-N 170.212 0.559 0 1 ACAF CC=C1C(=O)OCC[C@H]1CC(=O)O 2356774212 STCJJAGQHVRZSG-LURJTMIESA-N 184.191 0.971 0 1 ACAF CCCCN1C(N)=NC[C@@H]1[C@@H](C)O 12726849 NPGWXICYQBZUJF-HTQZYQBOSA-N 185.271 0.166 0 3 ACAF Cn1ncc([C@@H]2CN3CCC2CC3)n1 3785362 FXTISSQZXSNADM-SECBINFHSA-N 192.266 0.624 0 1 ACAF C[C@H]1C[C@@]12CCOC2=O 26718251 FQIBVSQKGHYUKI-FSPLSTOPSA-N 126.155 0.960 0 1 ACAF in-vivo C=CC1=NC(=S)CO1 238754717 GOEUOUKPTZAJHJ-UHFFFAOYSA-N 127.168 0.929 0 1 ACAF C[C@H]1C[C@]12CCOC2=O 13734101 FQIBVSQKGHYUKI-CAHLUQPWSA-N 126.155 0.960 0 1 ACAF in-vivo O=C(/C=C/C(=O)OCl)OCl 80276956 CSRVWIGWQZDKGM-OWOJBTEDSA-N 184.962 0.937 0 1 ACAF CN(C)C(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2 100858393 UDBDFXRMZNLBFC-XHNCKOQMSA-N 198.266 0.968 0 1 ACAF C[C@H]1C[C@@H]2C(N)=NC(N)=N[C@H]2C[C@H]1C 253633916 KQNSOABYMIHDJR-YWIQKCBGSA-N 194.282 0.723 0 1 ACAF O=Cc1n[nH]n2cccc12 2356283991 JROJCXKPYRYYNA-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF C=CC=C1CO[C@@]23CC[C@@H](O2)[C@@H](O)[C@@H]13 2356319803 GXAVFSLMAAWQQC-DBIOUOCHSA-N 194.230 0.995 0 1 ACAF Nc1onnc2cccc1-2 2356769437 FCXWADOAMVMCSU-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC[C@H]1O[C@@]2(CC1=O)CN1CC[C@H]2C1 13781543 UCBMMZUQOWFFKQ-GDPRMGEGSA-N 195.262 0.829 0 1 ACAF COC(=O)c1sccc1NC(=N)N 1857536262 CNMBMDDOEZNXOJ-UHFFFAOYSA-N 199.235 0.840 0 1 ACAF CN=c1[nH]c2ccc(C(N)=O)cc2[nH]1 1911575661 LOKXPWIZESGCLZ-UHFFFAOYSA-N 190.206 0.125 0 1 ACAF Cc1nncc2cnoc12 2356311433 QFHUZLOAWDVHKO-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](C)[C@H]12 2356326775 ZNLOKJLITCSYPQ-CRKKBNSPSA-N 184.235 0.955 0 1 ACAF CC=C[C@H]1C[C@H](O)[C@H](O)C1 2356501867 PJFREHRLIJVVST-WHUPJOBBSA-N 142.198 0.694 0 1 ACAF Cn1c(N)n[n+](=O)c2ccccc21 31819465 CCAYKGZNOUVRSW-UHFFFAOYSA-N 177.187 0.070 0 1 ACAF CC(C)(C)CC(=O)N1C[C@H]2C[C@@H]1CN2 299843628 VFHAHVDEHGECBQ-RKDXNWHRSA-N 196.294 0.995 0 1 ACAF Cc1ncoc2nncc1-2 2356291615 YWLXUHPUCLJHJN-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CO[C@H]1C=CC2=CC(=O)O[C@H]2C1 2356340871 ZNGZXLVMNCCHAT-YUMQZZPRSA-N 166.176 0.813 0 1 ACAF CC=CC=C[C@H](O)C[C@@H](O)CO 2356703810 VKUMIEKAWAZTMV-DTWKUNHWSA-N 172.224 0.223 0 1 ACAF NC[C@H]1C=C(C(F)(F)F)NO1 957615205 GOCWJIZZRAWYLO-GSVOUGTGSA-N 168.118 0.295 0 1 ACAF C[C@@H]1Oc2cccc(O)c2[C@@H](O)[C@@H]1O 2356787809 BRKZRNZFWQTUBZ-MPWNKIQUSA-N 196.202 0.567 0 1 ACAF CS[C@@H]1[C@H](O)C[C@@H](O)O[C@@H]1C 263637832 PUECVJLJBFVUMI-JWXFUTCRSA-N 178.253 0.206 0 1 ACAF N[C@@H](CC(=O)NC1CCCC1)N=O 957673708 NLOMXPIFLDKHGS-SSDOTTSWSA-N 185.227 0.487 0 1 ACAF CC1(C)OC[C@@H](Cn2cncn2)O1 4141316 GQQFJKLMQVMFAT-SSDOTTSWSA-N 183.211 0.430 0 1 ACAF CN1CC[C@@H](Oc2cncnc2)C1 26664846 DIHFLFNEOOHLIQ-MRVPVSSYSA-N 179.223 0.560 0 1 ACAF Cc1nnc([C@@H]2CN3CC[C@@H]2C3)o1 13824097 JFTBXOLSKKHGKC-HTQZYQBOSA-N 179.223 0.797 0 1 ACAF CN(N=O)[C@@H]1CCCS1(=O)=O 27866153 GBTPTCNDVFWBGQ-YFKPBYRVSA-N 178.213 0.134 0 1 ACAF COC1=NO[C@]2(CCCN(C)C2)C1 73156040 RWYCVBWQLSRTJX-SECBINFHSA-N 184.239 0.831 0 1 ACAF CN1C=CN[C@@H]1F 101282949 YKTBXROANPXPTJ-BYPYZUCNSA-N 102.112 0.246 0 1 ACAF CC[C@@H](C)C(NC(N)=O)=C(O)O 69488654 WHISKUGZTIOZST-SCSAIBSYSA-N 174.200 0.986 0 1 ACAF endogenous,in-vitro c1cnc2nnc(-c3cnccn3)n2c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c1ncc2o[nH]ccc1=2 2356284427 AKRQSELNNIGKTR-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF O[C@]12C=C[C@@H]3CCO[C@H](OC1)[C@H]32 2356506168 DUIFRYBBRGMHII-BZNPZCIMSA-N 168.192 0.296 0 1 ACAF O=C(O)[C@H]1C[C@H]2[C@@H]3CC[C@@H]2[C@@H]1C3=O 195524510 DJXDALFGIUAWMQ-RLMOJYMMSA-N 180.203 0.932 0 1 ACAF C[C@@H](O)[C@H](O)C=CC=C1C=CC(=O)O1 2356479232 IPDUSAIGZTXWBL-VXNVDRBHSA-N 196.202 0.281 0 1 ACAF CN(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1 103243597 CKPNFDZYSLSHEO-DTORHVGOSA-N 197.282 0.209 0 1 ACAF N[C@@H](N=O)c1nccnc1Cl 957611483 VDRVOTCEGXMYHC-YFKPBYRVSA-N 172.575 0.854 0 1 ACAF N[C@H](C[C@H]1CCCCC(=O)N1)N=O 957718988 ICXFZNYVVMKDDH-RQJHMYQMSA-N 185.227 0.487 0 1 ACAF NCCc1cccc(C=C(N)N)c1 957769513 SQZHXXGGXYTSOD-UHFFFAOYSA-N 177.251 0.404 0 1 ACAF O=C1CC[C@H](NNc2ccccn2)N1 1911580089 FVBMZBPKHHGZKJ-QMMMGPOBSA-N 192.222 0.234 0 1 ACAF Nc1oncc2ccnc1-2 2356284827 RZELUWARSVWTPZ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC1=CC(Cl)=C[C@@H](O)[C@@H]1O 59064693 NNJPFUSOJVYIKX-RNFRBKRXSA-N 160.600 0.791 0 1 ACAF in-vitro Cc1cc(=O)oc2c1[C@@H](C)NN2 169727777 KCJNOBQNKLBVPK-RXMQYKEDSA-N 166.180 0.939 0 1 ACAF CC[C@H](O)c1nc2c[nH]c(=N)[nH]c-2n1 586900083 BWRQQDKQXRJAOH-YFKPBYRVSA-N 193.210 0.160 0 1 ACAF Oc1cnc2[nH]cncc1-2 2356284615 MANPCWFPPCSBBG-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Clc1ncn([C@H]2CN3CC[C@H]2C3)n1 13725100 VSIUHKDLJRSGJF-BQBZGAKWSA-N 198.657 0.808 0 1 ACAF Nc1ccoc2cnnc1-2 2356316349 ZJADFISAGSQWLG-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF COC(=O)C=CC[C@H](O)C[C@@H](C)O 2356445432 BDDVHVHAPPZGRH-SFYZADRCSA-N 188.223 0.238 0 1 ACAF CO[C@@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]21 29409475 SGZNKYUFMDFMNL-PPSQTFTMSA-N 184.191 0.309 0 1 ACAF C[C@H](O)[C@H]1C=C[C@H]([C@H]2CCC(=O)O2)O1 40424421 SJSGYYGIRSKXTM-JQCXWYLXSA-N 198.218 0.396 0 1 ACAF N=c1cnn2ccoc2c1 2356283303 KVWWPZGDHZCHQW-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CCCN1OCCO1 95914564 DDEGRJFTMSAWOG-UHFFFAOYSA-N 117.148 0.575 0 1 ACAF biogenic,in-vitro O=C(O)C1([C@H]2CCCN2)CCC1 299867388 XWNFYWGDLHQTCE-SSDOTTSWSA-N 169.224 0.993 0 1 ACAF O[C@H]1CC=C2CCN[C@H]2C1 18509060 QCYHIXPXLMQQAK-YUMQZZPRSA-N 139.198 0.429 0 1 ACAF Cc1nc2nccc-2no1 2356284482 CVBJGYCUEMEVOG-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=O)CCC=C[C@H](O)CO 2356323848 FJIXUFNGODJNCX-QMMMGPOBSA-N 158.197 0.265 0 1 ACAF [O]N1C=CC=C(C(=O)O)C1=C(O)O 2356837420 NDWDZUQQPJLMEE-UHFFFAOYSA-N 184.127 0.457 0 1 ACAF CC[C@@H](C)COC(=O)[C@H]1CN=CNC1 13761728 RDQMRQIFTGXCIJ-MRVPVSSYSA-N 198.266 0.823 0 1 ACAF CSCC[C@@H](NC(=O)O)C(=O)O 35264111 LWQBAQJPCYBWJQ-SCSAIBSYSA-N 193.224 0.460 0 1 ACAF in-vitro O=C1C[C@H]2SCCN12 38792166 WSHJJCPTKWSMRR-RXMQYKEDSA-N 129.184 0.292 0 1 ACAF in-vitro Oc1nnc2c[nH]ccc1-2 2356321730 NLRXWTDFOWQHKV-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CN1C=CC(=C[N+](=O)[O-])N(C)C1=O 15858187 GPSMMSVKLWJPLW-UHFFFAOYSA-N 183.167 0.615 0 1 ACAF N[C@@H]1COc2ccccc2CC1=O 198797758 AKMWDHFCLYPBOE-MRVPVSSYSA-N 177.203 0.518 0 1 ACAF Cc1cn(C=CO)c(=O)nc1O 2356799553 UOGYAELSRXPXBP-UHFFFAOYSA-N 168.152 0.244 0 1 ACAF Cn1ncc([C@@]23CCCN(CC2)C3)n1 13725017 NPLDJYAXTQQUGB-JTQLQIEISA-N 192.266 0.552 0 1 ACAF O[C@]12C=C[C@@H]3CCO[C@H](OC1)[C@@H]32 238763173 DUIFRYBBRGMHII-FNCVBFRFSA-N 168.192 0.296 0 1 ACAF Cc1nncc(C23CCN(CC2)C3)n1 15115 GIEWBTKKESOYHB-UHFFFAOYSA-N 190.250 0.527 0 1 ACAF COC(=O)[C@H]1N=CSC[C@@]1(C)O 1626244 LPNVXPBPWVQIMS-IYSWYEEDSA-N 189.236 0.054 0 1 ACAF CC1(C)OC[C@H](Cn2cncn2)O1 4141315 GQQFJKLMQVMFAT-ZETCQYMHSA-N 183.211 0.430 0 1 ACAF C[C@H](C(=O)O)[C@@H]1CSC(=N)N1 1857563838 HQCCRLRYTXVTRA-IMJSIDKUSA-N 174.225 0.347 0 1 ACAF N=c1cc2cnocc-2[nH]1 2356284487 DAWHRTMUDIMDNV-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CCn1oc2c(c1=O)CCN(C)CC2 11256 WRCNQANFUPAVON-UHFFFAOYSA-N 196.250 0.492 0 1 ACAF CN1O[C@H]2[C@H]3CNC[C@H](C3)C[C@H]2C1=O 49803836 LVQNBWDTYYQZFM-BGZDPUMWSA-N 196.250 0.004 0 1 ACAF CC1(C)O[C@]2(C)C[C@@H](O)[C@@H]1C[C@@H]2O 100822037 RLNNVCTYJJOQLN-PYHGXSLLSA-N 186.251 0.686 0 1 ACAF endogenous,in-man C[C@H]1SC(=N)N[C@@H]1CC(=O)O 1857571176 MQFCGOLHKFXDRZ-QWWZWVQMSA-N 174.225 0.489 0 1 ACAF CC=C[C@@H](O)[C@@H]1CCC(=O)O1 2356620885 HSLUVDZLTGWSDM-RQJHMYQMSA-N 156.181 0.629 0 1 ACAF COC(=O)C1=CS[C@H]2CC(=O)N12 5970 UETPVGCXEPEOLX-LURJTMIESA-N 185.204 0.306 0 1 ACAF C[C@@H]1OC[C@@]2(CN3CC[C@H]2C3)O1 15734 BKWTWVOXJHEHBQ-HRDYMLBCSA-N 169.224 0.454 0 1 ACAF C[C@H]1CCC[C@H](C)N1[N+](=O)NO 377803623 UWGAAJWUMRIZON-BQBZGAKWSA-N 174.224 0.837 0 1 ACAF CC=CCC[C@@H](O)C[C@@H](O)CCO 2356489888 NRWIMDSYLCLSTJ-ZJUUUORDSA-N 188.267 0.837 0 1 ACAF Cc1ncc2cnonc1-2 2356690795 LDGWPLRMSKTADQ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1 103243631 IWPPBJFNTXUNGJ-AOOOYVTPSA-N 196.294 0.710 0 1 ACAF CCc1[nH]c(N)c(C#N)c1O 199761979 MKFUSWBRDKYBLK-UHFFFAOYSA-N 151.169 0.737 0 1 ACAF Nc1ccnc2[nH]c(CCO)nc12 586894510 JJLREHNGOFMVOM-UHFFFAOYSA-N 178.195 0.075 0 1 ACAF N=Cc1cc2ccnn2o1 2356671185 QIOQEFYMAFXRCN-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF O=C(O)/C(O)=C\C=C(\Cl)C(=O)O 71129327 NQNIOZLUWJONON-ZPUQHVIOSA-N 192.554 0.720 0 1 ACAF in-vitro OC(O)[C@H](O)c1ccccc1 59978200 KAPBIUGYNCGAAZ-SSDOTTSWSA-N 154.165 0.031 0 1 ACAF endogenous,in-vitro CC(=O)C[C@H]1C[C@H](O)C[C@H](C)O1 85924145 IADIQXRIEJEBSY-YIZRAAEISA-N 172.224 0.894 0 1 ACAF C1[C@H]2[C@@H]3C[C@H]4[C@@H]5N[C@H]([C@@H]2[C@@H]35)[C@H]14 169373270 AWGULFDHHFSTLO-NWPBPMDPSA-N 147.221 0.859 0 1 ACAF N[C@@H](N=O)c1ccc(O)c(CO)c1 957756897 ZLPUANRUUWAKPQ-QMMMGPOBSA-N 182.179 0.608 0 1 ACAF CC1=C[C@@H]2[C@H]([C@H](O)C1)[C@]2(C)CO 2356494991 AKYVUVFJKLYXJB-ZYUZMQFOSA-N 168.236 0.942 0 1 ACAF CC=C1NC(=O)[C@@H]2CCCN2C1=O 2356707455 ZNFUNIIHSUSXNE-ZETCQYMHSA-N 180.207 0.011 0 1 ACAF COC(=O)[C@H]1[C@H]2CCCC[C@H]1C(=O)O2 105185856 QNGYNLNQBVPUBQ-BWZBUEFSSA-N 198.218 0.891 0 3 ACAF O=P(=O)OCCCO 58638593 ARGGXLVXBNBKMN-UHFFFAOYSA-N 138.059 0.473 0 1 ACAF in-vivo C=C1C=Cn2c(C(=O)O)cnc2N1 958003422 QAFJTKFNGZVCEU-UHFFFAOYSA-N 177.163 0.991 0 1 ACAF C[C@H](O)[C@@H](O)C=Cc1cocn1 2356553996 OJHXOUXLAAAJPT-XPUUQOCRSA-N 169.180 0.430 0 1 ACAF C1[C@H]2[C@@H]3[C@@H]4[C@H]1[C@@H]([C@@H]1CNC[C@H]41)[C@H]23 299864956 SHLGZFNGFOSBOS-ITSNHBIFSA-N 161.248 0.964 0 1 ACAF C/C=C1/Nn2cc(CCN)nc2S1 957877274 GUVCKHIYGRMKBB-UQCOIBPSSA-N 196.279 0.895 0 1 ACAF Nc1cc2connc-2c1 2356284620 MYAHZGRCIALMCD-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Oc1[nH]nnc2cccc1-2 2356308819 BIXAYEFWZDSIQW-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC1(C)[C@@H]2CC[C@](N)(C2)[C@@H]1O 102922367 FJYZKZLDKQFDMZ-BHNWBGBOSA-N 155.241 0.885 0 1 ACAF O=C1C=C(c2ccccc2)[S@](=O)N1 1857545359 ACHAHAOAGDMQSL-ZDUSSCGKSA-N 193.227 0.821 0 1 ACAF CC1=C(N)N[CH]C=C1 2356819359 JBCMXOJTUWVPLK-UHFFFAOYSA-N 109.152 0.498 0 1 ACAF [18F]c1ccc(OC[C@@H]2CCN2)cn1 100082501 KOWNLBVWKTXJRF-GBSHIBCGSA-N 181.201 0.961 0 1 ACAF N[C@H](CC(=O)NC1CCCC1)N=O 957673709 NLOMXPIFLDKHGS-ZETCQYMHSA-N 185.227 0.487 0 1 ACAF CC[C@@]1(CN)C=C(C)NO1 958574762 BVAUXMROGIGVFS-ZETCQYMHSA-N 142.202 0.533 0 1 ACAF O=P(O)(O)C(O)=CCl 2356695280 ATQLVAYGGDBGBS-UHFFFAOYSA-N 158.477 0.760 0 1 ACAF CCCn1oc2c(c1=O)CCNCC2 4370 WGBUQJHROJPRNM-UHFFFAOYSA-N 196.250 0.540 0 1 ACAF N[C@@H](N=O)C(F)F 957629471 YBKUFCKZGAYPOG-REOHCLBHSA-N 110.063 0.303 0 1 ACAF C=C1C=C(C)N2N=C(C(=O)O)NC2=N1 958004544 SCKFVNNUNZAMPF-UHFFFAOYSA-N 192.178 0.077 0 1 ACAF Fc1nc2c(S)ncnc2[nH]1 1857593548 KBKZIHRVMPCHNQ-UHFFFAOYSA-N 170.172 0.781 0 1 ACAF Cc1cnc2nncc-2o1 2356283726 YSPVWKHPYXRVMD-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Oc1cc2cnccn2n1 2356706258 ZSGFDMWNLOCAJW-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF C[C@@H]1C=C(CC(=O)[C@@H](C)O)C(=O)O1 2356717789 XFFVATGTKQPOOV-PHDIDXHHSA-N 184.191 0.198 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0.069 0 1 ACAF endogenous,in-vitro COc1c(C)o[c-](C)c1=O 100197559 FFPLAQUFQDTCIR-UHFFFAOYSA-N 141.146 0.984 0 1 ACAF in-vitro NCNC(=O)c1ccc(Cl)cc1 112994253 PAKAWVPQJLPUDB-UHFFFAOYSA-N 184.626 0.986 0 1 ACAF On1ncc2ccncc21 2356283607 UZDLVSYYYAFXIL-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF CC(=O)O[C@@H]1OC[C@H](C(C)=O)[C@H]1C 2356479173 GHQKPYDTGPURDU-YRZRMSQOSA-N 186.207 0.747 0 1 ACAF C1=CC2=c3ccccc3=N[C@@H]2C=C1 38792127 RPQOUNREXIWOPP-LLVKDONJSA-N 167.211 0.965 0 1 ACAF in-vitro C[C@@]12CC(=O)[C@H]3C[C@@H](O1)O[C@]2(O)C3 95099144 NGYMGVJOUWPPJW-IZJRFANQSA-N 184.191 0.189 0 1 ACAF biogenic,in-vitro C=Cc1ccn2nnoc12 2356284318 WWALDLHRWWMBQG-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CC=CC=C[C@H](O)C[C@H](O)CCO 2356382214 RDEMBVWNDISGTG-VHSXEESVSA-N 186.251 0.613 0 1 ACAF COCCO[C@H](C)COC[C@@H](C)N 143891001 QZWPAMVDKNPIHV-RKDXNWHRSA-N 191.271 0.402 0 1 ACAF in-vitro CCCC[P@](=O)(O)OCCN 28948287 MHKDWFPCJDLJHM-UHFFFAOYSA-N 181.172 0.947 0 1 ACAF OCCCCCCCCNCO 6620299 SJEVZMRZAJQYFZ-UHFFFAOYSA-N 175.272 0.859 0 1 ACAF in-vivo On1ccc2cnnc-2c1 2356283287 KMLUCUANFLUUQK-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF O=Cc1cc2n[nH][nH]c-2c1 2356283548 QZJIKYHKXQVFEB-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF C[C@H](O)[C@H]1CN=C(N)N1CC(C)(C)C 12726836 WYTMTWPKDVLGSK-JGVFFNPUSA-N 199.298 0.412 0 3 ACAF C/C(=C/CO)CCOP(=O)(O)O 29133144 GARNKTZRSSTBIN-KXFIGUGUSA-N 196.139 0.424 0 1 ACAF COC(=O)[C@H]1C[C@@H]2CN[C@@H]1C2 100238671 BQCQFRLCYCZHOD-LYFYHCNISA-N 155.197 0.157 0 1 ACAF Nc1ncc2cconc1-2 2356284676 QHNWQSUVCTYYGC-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@H](O)[C@@H]1C=C[C@@H]([C@H]2C=CC(=O)O2)O1 2356375116 QAZLKUZAURTWCN-XSPKLOCKSA-N 196.202 0.172 0 1 ACAF COC1=NO[C@@H]2C[C@@H]3CNC[C@H](C3)[C@H]12 169347059 HUPWFZGFUGBTOX-XAVMHZPKSA-N 196.250 0.591 0 1 ACAF CC(=N)[PH](O)(O)C[C@@H](C)C(=O)O 169713104 DZHKTVCWZAYPBJ-SCSAIBSYSA-N 195.155 0.269 0 1 ACAF N[C@@H](N=O)C1CCC1 957756705 JINTZXYZTGNCHN-YFKPBYRVSA-N 114.148 0.838 0 1 ACAF CCC1=C[C@](C)(CN)ON1 958574796 HTKLQCQGYXLRMK-SSDOTTSWSA-N 142.202 0.533 0 1 ACAF Oc1ncc2[nH]cncc1-2 2356283040 APGITMROKMVPSG-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Nc1ccc2nconc1-2 2356284546 HRYHIQRUEVWGEW-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1nocc2cnnc1-2 2356317185 UUJNNCXFUXMGQI-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(C)=C[C@@H]1OC(=O)C(=CCO)[C@@H]1O 2356680840 WCBZDDLHCVJMJH-IUCAKERBSA-N 198.218 0.158 0 1 ACAF Cn1ncc(C23CCN(CC2)C3)n1 13300 KQOFUDIKLDWDLF-UHFFFAOYSA-N 178.239 0.162 0 1 ACAF O=C(O)[C@@H](Cc1ccccc1)[C@@H]1CN1 26746339 DYSKIYNLUZTAPM-UWVGGRQHSA-N 191.230 0.902 0 1 ACAF CC(=O)O[C@@H]1C[C@@H]2CCC[C@@H]1N2 100805465 HHXDJDWQQPSWHW-XHNCKOQMSA-N 169.224 0.833 0 1 ACAF O=C1O[C@H]2C[C@@H]3C[C@@H]1C[C@@](O)(C3)C2 104872668 IYOCRSOAYQUGEF-ODHVRURNSA-N 182.219 0.853 0 1 ACAF C=C1N=C2NC(=N)NN2C(C)=C1CC 958004498 FZKBOTZNARKMSC-UHFFFAOYSA-N 191.238 0.898 0 1 ACAF Cc1nnn([C@H]2CN3CCC2CC3)n1 13453112 VPPCYMOGGLAYBU-VIFPVBQESA-N 193.254 0.248 0 1 ACAF CN(O)C=S 14766245 LSLVHNSGLHQBDX-UHFFFAOYSA-N 91.135 0.265 0 1 ACAF N[C@H](CC(=O)N1CCCC1)N=O 957695256 OCMDFVIQZFSZTK-LURJTMIESA-N 171.200 0.050 0 1 ACAF OC[C@H]1[C@@H]2CCC3(OCCO3)[C@@H]12 102969305 ZSOVXWXXQXSRNC-BIIVOSGPSA-N 170.208 0.378 0 1 ACAF CN1O[C@@H]2[C@@H]3CNC[C@@H](C3)C[C@@H]2C1=O 195236935 LVQNBWDTYYQZFM-XSPKLOCKSA-N 196.250 0.004 0 1 ACAF C[C@@H](C(=O)O)[C@@H]1C[C@H]1N 1857772271 MCWYKGGJUASALA-MROZADKFSA-N 129.159 0.054 0 1 ACAF COC(=O)C[C@H]1CCC(=O)O1 38338401 LTQVBQQLMBTOIF-RXMQYKEDSA-N 158.153 0.255 0 1 ACAF CC[C@H](O)c1nc2ccnc(N)c2[nH]1 586900201 FWDIPTSMPGWXMA-LURJTMIESA-N 192.222 0.984 0 1 ACAF Oc1cc2cn[nH]cc-2n1 2356284867 UCSDVJBLRQTIDR-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(=O)OCC=C(C)C(=O)O 2356380869 TWNDIMMESLJLQY-UHFFFAOYSA-N 158.153 0.580 0 1 ACAF OC1=CN(O)CC=N1 2356832737 ICNIHRSGUNRFLD-UHFFFAOYSA-N 114.104 0.119 0 1 ACAF O=C1C=C[C@H]2OCCC[C@H]2O1 40576683 VWELTNVEORJHLI-RNFRBKRXSA-N 154.165 0.647 0 1 ACAF CC1(C)O[C@@]2(C)C[C@H](O)[C@@H]1C[C@H]2O 85701194 RLNNVCTYJJOQLN-OORONAJNSA-N 186.251 0.686 0 1 ACAF in-man C[C@H](O[C@@H]1CCCCO1)[C@@H](N)N=O 957756803 QGDJRWGJOYYUGY-RNJXMRFFSA-N 188.227 0.969 0 1 ACAF N[C@H](C[S@](=O)c1ccccc1)N=O 957933586 PTQGNHYJHDRFGO-SDBXPKJASA-N 198.247 0.845 0 1 ACAF C=C1C=C(C)N2N=C(C=O)NC2=N1 958004530 OWJMPPTXGQNXOI-UHFFFAOYSA-N 176.179 0.191 0 1 ACAF CC=CC=C(CO)[C@@H](O)[C@@H](O)C=CC 2356684404 QPHIDXVWDBPNIM-WDEREUQCSA-N 198.262 0.779 0 1 ACAF CCOC(=O)/C=C\n1cncn1 49803898 QJMGRUXFGVFAGJ-ARJAWSKDSA-N 167.168 0.312 0 1 ACAF N=c1o[nH]cc2ccnc1-2 2356285032 ZKXXHQHIMSKODL-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF NCCc1ccc([S@@](=O)O)cc1 6506086 XBZPCCHQDNKOEP-UHFFFAOYSA-N 185.248 0.768 0 1 ACAF in-vitro C[C@H]1C(=O)CC2(CCN(C)CC2)C1=O 49760003 JXTGLFXHNVZNOH-QMMMGPOBSA-N 195.262 0.876 0 1 ACAF N=c1ncc2[nH]ccc2o1 2356283125 DSAGIPXTXMQFHV-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CN(C)C(=O)C1=CC[C@@H]2CC[C@@H]1N2C 169317085 VGGDVVLFUCNPST-SCZZXKLOSA-N 194.278 0.868 0 1 ACAF Cc1nc2nccoc-2n1 2356436507 OEOMTDMFERGXFA-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H](O)[C@@H](O)[C@H](O)c1ccccc1O 2356796338 NCZWUXBDJSMXCR-WQGWLQIFSA-N 198.218 0.167 0 1 ACAF CC[C@H](C)COC(=O)[C@H]1CN=CNC1 13761729 RDQMRQIFTGXCIJ-QMMMGPOBSA-N 198.266 0.823 0 1 ACAF O=S1(=O)CCCSC1 15122248 OYRPBJWKZNAONQ-UHFFFAOYSA-N 152.240 0.496 0 1 ACAF Nc1cocc2cnnc1-2 2356284626 NJESQDAYJKCREA-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC=CC1C[C@@H](O)[C@H](O)C1 2356501866 PJFREHRLIJVVST-HTQZYQBOSA-N 142.198 0.694 0 1 ACAF c1cnc([C@@H]2CN3CC[C@@H]2C3)cn1 10743 AOKDDLNSLKZPSN-RKDXNWHRSA-N 175.235 0.896 0 1 ACAF C=CC=C1CO[C@@]23CC[C@@H](O2)[C@H](O)[C@@H]13 2356319806 GXAVFSLMAAWQQC-ZNSHCXBVSA-N 194.230 0.995 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@](C)(O)C[C@@H]1O 2356356437 BJZRFKXFOOGZMJ-AATLWQCWSA-N 188.267 0.525 0 1 ACAF CC=C[C@H](O)[C@@]1(C)C=CC(=O)O1 2356732978 MLJLIEUWBDRXLT-IONNQARKSA-N 168.192 0.795 0 1 ACAF CC[C@@H]1C(=O)N(C(C)=O)[C@H]1OC(C)=O 27746308 HPOLAOSQGKEDSD-APPZFPTMSA-N 199.206 0.291 0 1 ACAF Cc1nc2ncnn2c2c1CCCO2 28088169 ANEZZGFGLLNOLL-UHFFFAOYSA-N 190.206 0.758 0 1 ACAF Cn1c(Cc2ccccc2)n[nH]c1=O 40828917 YXJSNUXLWJNSJF-UHFFFAOYSA-N 189.218 0.699 0 1 ACAF C[C@@H]1C[C@@H](O)[C@@H](O)/C=C\C=C/C(=O)O1 169369366 SAZJFRBQDIBJEF-XQKZIDOWSA-N 198.218 0.156 0 1 ACAF O=C(O)c1cc2nc(O)oc2cc1O 473082464 HWWCYUGGHVXJLG-UHFFFAOYSA-N 195.130 0.937 0 1 ACAF N=Cc1cc2cncn2o1 2356283189 HNCGUCTYOBBRAZ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF Oc1cc2ccnnn2c1 2356565852 NPURHAPLKMPTGG-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF Cc1nnc(C23CCN(CC2)C3)o1 13824099 VLLNDFLBLMNWOM-UHFFFAOYSA-N 179.223 0.725 0 1 ACAF Nc1ccc(O)c2c(=O)[nH]cnc12 96142450 VKTAKHUNJQBQFR-UHFFFAOYSA-N 177.163 0.211 0 1 ACAF CN(CCc1ccccn1)[N+](=O)NO 524758495 VQDLVDRSFCVHDM-UHFFFAOYSA-N 197.218 0.144 0 1 ACAF CC1=C(CO)C(C)(C)C[C@H](O)[C@H]1O 1911575082 FUSJEGYEGSAXPZ-IUCAKERBSA-N 186.251 0.447 0 1 ACAF C[C@@H]1OC[C@@]2(CCCN(C)C2)O1 27552530 YFOHPCCSEFVEEJ-BDAKNGLRSA-N 171.240 0.844 0 1 ACAF CC[C@H](C)[C@H](N)C(=O)N1CCCN1 28135197 PZNSLCMMMORGNC-YUMQZZPRSA-N 185.271 0.097 0 1 ACAF C[C@H](O)[C@H](O)C=Cc1cccc(=O)o1 2356711056 HAMNKHJHOZJTEE-IONNQARKSA-N 196.202 0.395 0 1 ACAF Cc1ncn([C@@H]2CN3CCC2CC3)n1 13453072 KRCHFWVMXGGVKG-SNVBAGLBSA-N 192.266 0.853 0 1 ACAF Cc1cn2cc(C(N)=O)ccc2[n+]1C 49036860 XNNUREZKWDEMLD-UHFFFAOYSA-O 190.226 0.171 0 1 ACAF CC(=CCO)CCO 1857612503 TWUDHDJKTHYMGY-UHFFFAOYSA-N 116.160 0.307 0 1 ACAF CC=C1CCNC1=O 2356483901 BUDPEUONKOXMQX-UHFFFAOYSA-N 111.144 0.453 0 1 ACAF CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 28826402 GRFVWXQJEITYKK-SOSBWXJGSA-N 195.218 0.169 0 1 ACAF N[C@@H]1[C@H]2[C@H]3[C@@H]4C[C@H]5[C@@H]3[C@@H]2[C@@H](O)[C@H]5[C@@H]14 169290548 IMOPCBRWEUPLGQ-XUFUMIBJSA-N 177.247 0.062 0 1 ACAF C=[S@]1(O)=NC=C(C(=O)O)C=C1 957933568 PHDMUDMNARPLLY-LLVKDONJSA-N 173.193 0.725 0 1 ACAF Nc1ccc2cnnc-2o1 2356284669 PZKNZBVAHVYPSB-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O[C@@H]1C(Cl)=C(Cl)C=C[C@H]1O 85592039 ZACSPPANHVXEEL-XINAWCOVSA-N 181.018 0.967 0 1 ACAF in-vitro CC(C)C1=C[C@H](C(=O)O)ON1 958574958 OJKHYEWXFGNMND-ZCFIWIBFSA-N 157.169 0.514 0 1 ACAF Cc1cc2ocnnc-2n1 2356283619 VRKYADYSLWHUDV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF 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O=c1[nH]cc2[nH]nccc1-2 2356778057 LEFVJFDVKNBZBN-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF C[C@H]1C(=O)O[C@@H]1[C@H]1COC(C)(C)O1 6003385 WYDQMXPRLKNDOT-QYNIQEEDSA-N 186.207 0.699 0 1 ACAF O=[N+]([O-])O[C@H]1C[C@H]2CC[C@@H]1[C@@H]2O 42922252 WRQQCUWBIYIPGE-JRTVQGFMSA-N 173.168 0.354 0 1 ACAF CC=CC=C[C@H](O)C[C@H](O)CO 2356703811 VKUMIEKAWAZTMV-IUCAKERBSA-N 172.224 0.223 0 1 ACAF COC1=NO[C@@H]2C[C@@H]3CNC[C@@H](C3)[C@H]12 169347058 HUPWFZGFUGBTOX-BGZDPUMWSA-N 196.250 0.591 0 1 ACAF N=c1cnc2cco[nH]c1=2 2356309460 JDFFBBDWZSEZEI-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF N=c1ccn2ocnc2c1 2356550355 MOEZWLQIMSHQLO-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C=CC=C[C@H](N)C(=O)O 2356555187 LAVTULVXLBWEBX-YFKPBYRVSA-N 127.143 0.141 0 1 ACAF NCC[C@@H](N)[C@@H](N)Cc1ccccc1 2356580179 PUQDKCCTNLDRFF-MNOVXSKESA-N 193.294 0.233 0 1 ACAF O=C(N1CCCCC1)P(=O)(O)O 13561096 LPCNDTNDDXIPDM-UHFFFAOYSA-N 193.139 0.770 0 1 ACAF C/C=C(\NC)C(=O)O 100034046 XLSUHJCPPCGPHF-ARJAWSKDSA-N 115.132 0.194 0 1 ACAF in-vivo CC=CC1=C(Cl)[C@H](O)[C@H](O)[C@H]1O 2356794635 LHSOEXGWGBGIQD-BIIVOSGPSA-N 190.626 0.152 0 1 ACAF CC(C)(N)CCP(=O)(O)O 26579909 OZGZYJKBOIMCOI-UHFFFAOYSA-N 167.145 0.292 0 1 ACAF O=c1[nH]cc2cc[nH]nc1-2 2356283562 SAOHJJXMOYVQHO-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF CCN(CC)C[C@@H](N)N=O 957675208 VYMDGSNSLNROFB-LURJTMIESA-N 145.206 0.379 0 1 ACAF COC(OC)[C@H](C)CC(=O)N(C)C 1614407 NWWIWLQBFGQPLT-SSDOTTSWSA-N 189.255 0.720 0 1 ACAF Cc1cnnn1[C@H]1CN2CCC1CC2 13453069 GXVLYCXUVJALAM-JTQLQIEISA-N 192.266 0.853 0 1 ACAF C[C@H](O)Cc1nc2cc(N)ncc2[nH]1 586893390 VWYQSSQRVMLEMR-YFKPBYRVSA-N 192.222 0.463 0 1 ACAF O=C(O)[C@H]1C=C(c2ccncc2)NO1 958574800 IOIYRHLLIXHZIH-MRVPVSSYSA-N 192.174 0.411 0 1 ACAF Cc1nnc2noccc1-2 2356621132 PYOPUQMKYKPOCU-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=C1c2cc[nH]c2CC[C@H]1O 2356700565 AYOUZDIFZXTTQH-SSDOTTSWSA-N 151.165 0.505 0 1 ACAF Cc1cc2cnnnc2o1 2356711747 URQIFTYDLBMNCO-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF CO[C@@H]1OCC2(CCN(C)CC2)O1 27901672 LWGYJGOKRANPRP-MRVPVSSYSA-N 187.239 0.428 0 1 ACAF C[C@@H]1CCc2n[nH]c(-c3nnn[nH]3)c21 40833594 WXZUZZWLHQXSCF-SCSAIBSYSA-N 190.210 0.640 0 1 ACAF CCOC(=O)/C=C\n1cccn1 49803783 WDQWKESLVIXPGA-DAXSKMNVSA-N 166.180 0.917 0 1 ACAF NC(N)=[N+]1CC[C@@H]2CCCC[C@@H]2C1 136318091 LIGWAVZTJJAMHI-DTWKUNHWSA-O 182.291 0.482 0 1 ACAF Nc1cc2nnccc2o1 2356672738 WCHBGMYDMKQRRY-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CC(C)C1=C[C@@H](O)[C@](C)(O)C[C@@H]1O 14588888 SYRVWXFZYGDVTF-IVZWLZJFSA-N 186.251 0.445 0 1 ACAF endogenous,in-man C[C@@H]1CC[C@@H]2C(=N)NC(=N)N[C@@H]2C1 26499877 AUPBKMAUDTWWPQ-DSYKOEDSSA-N 180.255 0.896 0 1 ACAF N[C@@H](O)c1ccc(O)cc1 71329323 OJFFDSZRVHXQNL-ZETCQYMHSA-N 139.154 0.342 0 1 ACAF CC=C1COC(=O)C[C@H]1CC(=O)O 2356309778 MRTKEGDWVJCJJG-SSDOTTSWSA-N 184.191 0.971 0 1 ACAF CC1=C2N=c3ccccc3=C2[C@H](C)CN1 104006105 FUIZVRLHLKHANA-MRVPVSSYSA-N 198.269 0.941 0 3 ACAF C[S@@](=O)CC[C@H]1CCC(=O)O1 6068422 LUUWDRXNBFDDOT-KBUNVGBDSA-N 176.237 0.461 0 1 ACAF N[C@@]12CC[C@H](C(=O)O)[C@@H]1C2 299836053 YFGNHEYEOLSERH-KZLJYQGOSA-N 141.170 0.198 0 1 ACAF C[C@H](O)[C@H](O)C=Cc1cocn1 2356553994 OJHXOUXLAAAJPT-POYBYMJQSA-N 169.180 0.430 0 1 ACAF C[C@H]1[C@H]2CC[C@](C)(O)[C@@H]2CO[C@H]1O 2356841365 NHQQVUQIBNRSHE-CHHOWFRJSA-N 186.251 0.748 0 1 ACAF N[C@]1(C(=O)O)C[C@H](C[18F])C1 101449410 POMHUWAQEADJGB-MGTUHJRNSA-N 146.152 0.148 0 1 ACAF Nc1cc2ccnnc2o1 2356298997 PMRCRFKHVGJLHZ-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF C1=CN=CC1 38190844 VXIKDBJPBRMXBP-UHFFFAOYSA-N 67.091 0.975 0 1 ACAF in-vitro O=C(O)[C@H]1[C@@H]2C=C[C@H](CC2)[C@@H]1C(=O)O 105333373 FUBZERMWPMTSEB-NGJRWZKOSA-N 196.202 0.984 0 1 ACAF C[C@H]1CNC(=N)N1Cc1cccnc1 1772627753 HGMUFJUNPMYLNE-QMMMGPOBSA-N 190.250 0.810 0 1 ACAF O=Cc1ccn2[nH]cnc12 2356283383 MYSJRCJMGBGVCP-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF C[C@@H]1C(=O)N(C)[C@@H]2SC=CN2C1=O 28261584 SNPBYFRINUYPGD-XRGYYRRGSA-N 198.247 0.425 0 1 ACAF O=Cn1nc2cccc-2[nH]1 2356283312 LBHHFBBRIKDDIC-UHFFFAOYSA-N 135.126 0.354 0 1 ACAF O=Cn1cc2[nH]ccc2n1 2356283848 CZVAJRMHSFMESG-UHFFFAOYSA-N 135.126 0.403 0 1 ACAF Cc1ccc(N)c[n+]1C 331602 FRIAZNRYPWQFFM-UHFFFAOYSA-N 123.179 0.402 0 1 ACAF in-vitro C[n+]1ccc2cc[nH]c2c1 53184801 AEHCLAQLEXSDNH-UHFFFAOYSA-O 133.174 0.992 0 1 ACAF N[C@H]1COc2ccccc2CC1=O 198797778 AKMWDHFCLYPBOE-QMMMGPOBSA-N 177.203 0.518 0 1 ACAF OC[C@H](O)c1cc2ccoc2cn1 1857586107 ZFOMONJNKXJXLA-QMMMGPOBSA-N 179.175 0.854 0 1 ACAF CCC1NC=CN1 100857963 PAOSLIVGOUIPTO-UHFFFAOYSA-N 98.149 0.387 0 1 ACAF Nc1cncc2ocnc12 2356285015 YZXSASDTSKEKNN-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF N=c1ncc2cc[nH]oc1=2 2356653352 CMWAYOMVINOVQY-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF CC(=O)C[C@H](O)[C@@H]1[C@H](C)[C@H]1C(C)=O 2356728560 NAMPBMNNPBGYHL-CUJWVEQBSA-N 184.235 0.798 0 1 ACAF CC(=O)O[C@H]1OC=C[C@@H]2[C@@H]1CC[C@H]2O 49110153 PZGGRTJDKHZEGP-UTINFBMNSA-N 198.218 0.807 0 1 ACAF O[n+]1ccccc1 100192485 DEINLRGVTJVCOS-UHFFFAOYSA-N 96.109 0.211 0 1 ACAF in-vitro CN(C)CCN1C=CN(C)C1=CN=O 1857535510 FNVJSFQOBMVCRD-UHFFFAOYSA-N 196.254 0.832 0 1 ACAF O=Cc1[nH]cc2cn[nH]c12 2356284074 MVPRZFYEAFPXHY-UHFFFAOYSA-N 135.126 0.704 0 1 ACAF Oc1cnnc2cccn12 2356522571 LRPUAXIVMPKIAZ-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(=O)[C@H]1[C@@H](O)C=CO[C@H]1C 27188152 AUCAJUVKIIVQTO-BIIVOSGPSA-N 156.181 0.485 0 1 ACAF CC(=N)NCCCC[C@@H](N)C(C)=O 28373025 ADHBRNMPDLVKQT-SECBINFHSA-N 185.271 0.660 0 1 ACAF in-vivo CC(=O)N[C@@H]1C(=O)C[C@H](C)[C@H]1C 2356362431 FTIHWRSCXOUYHV-MYINAIGISA-N 169.224 0.736 0 1 ACAF C1OC[C@]2(CN3CCC2CC3)O1 13454531 UFKMZGGTOQBHQL-VIFPVBQESA-N 169.224 0.455 0 1 ACAF C=CC=C1CO[C@@]23CC[C@@H](O2)[C@@H](O)[C@H]13 2356319805 GXAVFSLMAAWQQC-YTWAJWBKSA-N 194.230 0.995 0 1 ACAF CC=C[C@H]1OC(=O)C=C[C@@H]1O 2356498996 OKDRUMBNXIYUEO-NKWVEPMBSA-N 154.165 0.405 0 1 ACAF COC1=NO[C@]2(C1)CN1CC[C@@H]2C1 73167597 AFKYDASUCOJVBT-VXNVDRBHSA-N 182.223 0.441 0 1 ACAF O[C@@H]1O[C@H]2CC=CC[C@H]2O1 263621153 VYBGCFNFGGLKAA-ZMONIFLSSA-N 142.154 0.396 0 1 ACAF in-vitro CC(=O)CCC=C[C@@H](O)CO 2356323847 FJIXUFNGODJNCX-MRVPVSSYSA-N 158.197 0.265 0 1 ACAF Oc1cnnc2c[nH]cc12 2356645543 VALWHVVRLXWILF-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF O[C@H]1C=CO[C@H](c2ccccc2)[C@@H]1O 27179581 IIOPZIYONSVLDL-HBNTYKKESA-N 192.214 0.993 0 1 ACAF CC1(C)O[C@H]2CC(=O)C[C@@H](O)[C@H]2O1 27709752 HIBBXJIPTYECSL-GJMOJQLCSA-N 186.207 0.230 0 1 ACAF CCCCN1C(N)=NC[C@@H]1[C@H](C)O 12726851 NPGWXICYQBZUJF-JGVFFNPUSA-N 185.271 0.166 0 3 ACAF CCc1n[nH]c(-c2nnn[nH]2)c1F 28824292 FEFHEDFJDBRZPS-UHFFFAOYSA-N 182.162 0.291 0 1 ACAF C=C1C=Cn2ncc(C(=O)O)c2N1 958004513 IORRPLNRLYSTQD-UHFFFAOYSA-N 177.163 0.991 0 1 ACAF On1ncc2cnccc21 2356296065 JZGPOVFYEXGBQA-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF Cc1nncc2nocc12 2356342472 BKTGDWWUNYMGIE-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF N=c1ccc2concn1-2 2356442497 DVNGCZDAAFUCRH-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF OCC=Cc1cccc(O)c1CO 2356510312 UWZLAEAEQHMERY-UHFFFAOYSA-N 180.203 0.890 0 1 ACAF CC1(C)[C@@H]2C[C@]1(O)CC(=O)[C@]2(C)O 2356666381 XBUWUYIGNZJLMR-QUNWWBBNSA-N 184.235 0.487 0 1 ACAF COC1=NO[C@@]2(C1)CN1CC[C@@H]2C1 73167594 AFKYDASUCOJVBT-APPZFPTMSA-N 182.223 0.441 0 1 ACAF O=C(O)CC(=O)Oc1ccc(O)cc1 95626035 LEOVWDSHDAVANJ-UHFFFAOYSA-N 196.158 0.772 0 1 ACAF in-man NC(N)=[N+]1CC[C@H]2CCCC[C@H]2C1 206381585 LIGWAVZTJJAMHI-BDAKNGLRSA-O 182.291 0.482 0 1 ACAF CN1[C@H]2CC[C@H]1[C@@H](CO)C(=O)C2 299815707 PPBREZWGIJWQDY-RNJXMRFFSA-N 169.224 0.031 0 1 ACAF COc1cc(CCCO)oc(=O)c1 2356720157 RYGUPZGVNOZNPO-UHFFFAOYSA-N 184.191 0.573 0 1 ACAF C[C@@]12C[C@H]3C(=O)O[C@@H](CO1)[C@H]3O2 2356720528 CLPLRRVKMWVWPU-FZGKIIIMSA-N 170.164 0.063 0 1 ACAF CC=C1C(=O)OCC[C@@H]1CC(=O)O 2356774213 STCJJAGQHVRZSG-ZCFIWIBFSA-N 184.191 0.971 0 1 ACAF On1cc2nccc-2cn1 2356283306 KVYROJWFYZRCPZ-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF CN1C[C@@H]2C[C@H](N)C[C@@H]1C2 100229413 QDJJELSIFVZRIM-CSMHCCOUSA-N 140.230 0.428 0 1 ACAF O=C1O[C@H]2C=C[C@H]1[C@]1(CCOC1=O)C2 102920044 VGVLMHYNQBMKKH-PJKMHFRUSA-N 194.186 0.421 0 1 ACAF Cc1onnc2nccc1-2 2356283406 OPXOKMYNPQTURD-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF COC(=O)C1=C[C@@H]2CCN(C1)C2 28219717 ZZIYLVCIMJMLLL-ZETCQYMHSA-N 167.208 0.421 0 1 ACAF C[C@@H]1Cc2cc(N)cc(C(N)=O)c2O1 169348790 MXRQCWTYDXRECS-RXMQYKEDSA-N 192.218 0.691 0 1 ACAF Oc1cc2nccnc2[nH]1 2356658523 UZOSIDIRQPRIGY-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF O=c1ccc2n[nH][nH]c-2c1 104094007 JINNAZXSDAVIKI-UHFFFAOYSA-N 135.126 0.203 0 3 ACAF CC(=O)O[C@H]1C[C@@H]2C[C@@H]1N(C)C2 100647415 RUJWXIZWLKRTGN-CIUDSAMLSA-N 169.224 0.642 0 1 ACAF N=c1cncc2[nH]occ1-2 2356283212 IESFFESHEZUCIT-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@H]1Cc2n[nH]c(-c3nnn[nH]3)c2C1 40849211 ZLOQOYIWTGOTQI-SCSAIBSYSA-N 190.210 0.325 0 1 ACAF O=[P@@H](O)OC[C@@H]1[C@@H](O)C[C@H]2C[C@H]21 58633229 MHTBERPCQUPUKA-JWXFUTCRSA-N 192.151 0.402 0 1 ACAF in-vitro N[C@@H](N=O)[C@@H]1COc2ccccc2O1 957756735 LCQSTDXXNOOWOS-IUCAKERBSA-N 194.190 0.878 0 1 ACAF Oc1cc2ncncc2[nH]1 2356747326 JQTNARZQIOWFAY-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF Oc1c[nH]nc2nccc1-2 2356779789 DYOQMJNNYWBPQW-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CN(C)C[C@]1(O)C=CCC1 40565803 UJUUZNYWKKOIEB-QMMMGPOBSA-N 141.214 0.629 0 1 ACAF O=C1O[C@@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2 100072734 IYOCRSOAYQUGEF-FDDDBJFASA-N 182.219 0.853 0 1 ACAF in-vitro N[C@@]1(C(=O)O)CCC[C@@H]1[18F] 101618767 FGMOLHMIOXUKET-LLKISHAUSA-N 146.152 0.291 0 1 ACAF Oc1cnc2cnc[nH]c1-2 2356388560 JYXWHLZXSOIHAP-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Nc1cc2concc-2n1 2356436610 SNKDBMQOVNEXSK-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@@]12CCCC[C@@H]1[C@@H](C(N)=O)C(=O)O2 1701125 QMEOPURJUMOBSX-MATHAZKKSA-N 197.234 0.594 0 1 ACAF CC(=O)O[C@H]1C[C@H]2C[C@H]1N(C)C2 253706424 RUJWXIZWLKRTGN-HLTSFMKQSA-N 169.224 0.642 0 1 ACAF N=Cc1ccn2cnoc12 2356283573 TXHNUXCGBOGQFQ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC(C)[C@@H]1C[C@H](O)[C@H](O)C[C@H]1O 2356312310 OBMLZGDTTDRNLZ-UYXSQOIJSA-N 174.240 0.135 0 1 ACAF C[C@]1(O)CC[C@H]2C3COC(OC3)[C@@H]21 2356458231 IHLVXCQOQKQHDN-HLIPJQORSA-N 184.235 0.766 0 1 ACAF O[C@]12C=C[C@@H]3CCO[C@@H](OC1)[C@@H]32 2356506169 DUIFRYBBRGMHII-LURQLKTLSA-N 168.192 0.296 0 1 ACAF O=c1cc(O)c2ccccc2[nH]c1=O 13760359 LRWDJVXXZACNEV-UHFFFAOYSA-N 189.170 0.594 0 1 ACAF in-vivo C1CN2CCCN(C1)C2 19327055 HYTQTNKKOHXGKR-UHFFFAOYSA-N 126.203 0.355 0 1 ACAF in-vitro COC(=O)c1cc(C)n(O)c(=O)c1 84653825 BOJGCLATWZKCFW-UHFFFAOYSA-N 183.163 0.181 0 1 ACAF CC[C@@H]1C(=O)N=C2SC=CN2C1=O 101180605 PTUWPMHJTNQVRZ-RXMQYKEDSA-N 196.231 0.955 0 1 ACAF Nc1nonc2cccc1-2 2356352737 ZQMKTQJXUBDWEP-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=C1O[C@@H](CO)Cc2cccc(O)c21 2356691941 BVWCZKFEARXFOE-SSDOTTSWSA-N 194.186 0.466 0 1 ACAF C[C@@H]1CC2=NCCN2C1 169331446 HYXWOWKEJSLRDP-ZCFIWIBFSA-N 124.187 0.740 0 1 ACAF N=c1o[nH]cc2nccc1-2 2356284643 OJITUAJHFQRZLC-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF O=Cc1cc2cc[nH]n2n1 2356314209 RQAPLPROROIKLT-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF CC=CC=C(CO)[C@H](O)[C@@H](O)C=CC 2356684403 QPHIDXVWDBPNIM-QWRGUYRKSA-N 198.262 0.779 0 1 ACAF On1ccnc2cncc1-2 2356741458 NSDNTWQZSRCOFV-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF O=C1CC[C@@H](NNc2ccccc2)N1 32134314 MPLPRSQSTUWJDA-SECBINFHSA-N 191.234 0.839 0 1 ACAF O=C(c1ccccc1)[PH](O)(O)O 80809472 XPTRNPPOZCOBEO-UHFFFAOYSA-N 188.119 0.299 0 1 ACAF Oc1c[nH]nc2ccnc1-2 2356283225 IPWYHWYDQSZBQQ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cc1oncc2nncc1-2 2356283603 UTXKXRIKXXHQIH-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=CC(N)=O)CCC(=O)O 2356401964 VSVIYBLRPXAQBF-UHFFFAOYSA-N 157.169 0.283 0 1 ACAF CC(=O)CC1=C[C@@H]([C@H](C)O)OC1=O 2356691099 XMQWHCLRSSKUPV-XPUUQOCRSA-N 184.191 0.198 0 1 ACAF CCC[C@@H](O)C1=C(C)[C@H](O)OC1=O 2356800308 PXKHFRZXAMGWDI-HTRCEHHLSA-N 186.207 0.339 0 1 ACAF CC1(C)O[C@]2(C)C[C@H](O)[C@@H]1C[C@@H]2O 100822038 RLNNVCTYJJOQLN-AZQAYCESSA-N 186.251 0.686 0 1 ACAF endogenous,in-man N=c1[nH]c2ccnc-2co1 2356284962 YAGSQTAIMQSBBE-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C=Cc1ccc2onnn12 2356699358 PDYXJYYKEXHJPS-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CC(=O)N[C@@H]1C(=O)C[C@@H](C)[C@@H]1C 85493300 FTIHWRSCXOUYHV-JHEQGTHGSA-N 169.224 0.736 0 1 ACAF biogenic,in-vitro C#[N+]CC 14880747 JEGVKBYNUPNGJU-UHFFFAOYSA-N 56.088 0.969 0 1 ACAF in-vivo O=c1c2c(nc3n1CCC3)CCC2 29320095 BRFWYALXFLAMPV-UHFFFAOYSA-N 176.219 0.678 0 1 ACAF CN1C[C@@]2(CN3CCC2CC3)OC1=O 13834390 PCLJPJDFFBIZIP-JTQLQIEISA-N 196.250 0.533 0 1 ACAF CCCc1cn(CC(=O)OCC)nn1 72155158 GIDYODKCEQJGFX-UHFFFAOYSA-N 197.238 0.794 0 1 ACAF C[P@@](=O)(O)CCC=N 169713842 CLJLMKDNJNIXPO-UHFFFAOYSA-N 135.103 0.926 0 1 ACAF C#[N+]C1=C[C@@]2(CC1)OC(=O)C[C@@H]2O 238756846 MZYURKJTHBBCPZ-IONNQARKSA-N 180.183 0.673 0 1 ACAF CC(=O)N1CCCC1=C(O)O 69488615 WPAWESXGKPDEMR-UHFFFAOYSA-N 157.169 0.914 0 1 ACAF endogenous,in-vitro C/C(S)=C(/N)C(=O)O 103533667 UDVAMSWYAZEHGC-IHWYPQMZSA-N 133.172 0.191 0 1 ACAF in-vitro O=C1[C@H]2[C@H]3CC[C@H]1[C@@H]3C[C@H]2C(=O)O 195524509 DJXDALFGIUAWMQ-TXXZRHAASA-N 180.203 0.932 0 1 ACAF C=CC(=O)N[C@@H]1CCCCN(C)C1=O 199261895 BUNFHXLHNAUUAQ-MRVPVSSYSA-N 196.250 0.300 0 3 ACAF Cn1c(N)nc2ncnc-2c1S 102811991 QVAXOQASZGMAHE-UHFFFAOYSA-N 181.224 0.186 0 1 ACAF C/C=C(/N)CCC(=O)O 103542879 KQFBUAIXCIGKAP-GORDUTHDSA-N 129.159 0.714 0 1 ACAF in-vivo COCN1C=CN(C)/C1=C/N=O 135876011 YIIHPMSLLAVJGP-ALCCZGGFSA-N 169.184 0.874 0 1 ACAF CC=C[C@@H]1OC(=O)C[C@@H](O)[C@@H]1C 2356726730 UHQLZADFLWDALF-RNJXMRFFSA-N 170.208 0.875 0 1 ACAF O=C1O[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C2)C3 200769 IYOCRSOAYQUGEF-BDNRQGISSA-N 182.219 0.853 0 1 ACAF in-vitro CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C 473114704 PBEGDGBFFNKLQO-HTQZYQBOSA-N 186.255 0.635 0 1 ACAF C[C@@H]1CCCCN1C[C@H](N)N=O 957689017 BTCDQPKVHRXTQM-HTQZYQBOSA-N 171.244 0.912 0 1 ACAF CCC1=C[C@@H](C(=O)O)ON1 958574759 BFJGNDCYPNFTIX-YFKPBYRVSA-N 143.142 0.268 0 1 ACAF CCOC(=O)[C@H]1CS1 26579731 JJGUBIFKGODNPJ-SCSAIBSYSA-N 132.184 0.665 0 1 ACAF CN1C(=O)OC[C@@H]1Cc1c[nH]cn1 29319705 YCWPFDDLALJLRP-ZETCQYMHSA-N 181.195 0.403 0 1 ACAF N=c1cc2cco[nH]c-2n1 2356294111 WSRYEHWJCZJGQO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Oc1cn[nH]c2ccnc1-2 2356709392 BNOXJQXXOFNLBR-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CSCCCC[C@H](NO)C(=O)O 64624877 UCJWADAPVIQJLU-LURJTMIESA-N 193.268 0.952 0 1 ACAF in-vitro CC1(C)[C@H](N)[C@]2(O)CC[C@@H]1C2 195505048 DQCUIXDKMKSSNT-FJXKBIBVSA-N 155.241 0.885 0 1 ACAF N=c1cnn2ccocc1-2 2356284896 VVDJBNXDCPIPGE-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF OCCc1nc2ccc(CO)cc2[nH]1 586894487 IDHRBPXJAHSZQL-UHFFFAOYSA-N 192.218 0.590 0 1 ACAF N=c1ccnc2o[nH]cc1-2 2356283042 ATQRJZKGBQLSNU-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF O=c1cc2[nH]nccc-2[nH]1 2356515756 YEDXSOOTKHYFIQ-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF NC(=O)c1cccc2c1CCOC2=O 299857005 LVPNYSDCGMOZHS-UHFFFAOYSA-N 191.186 0.498 0 1 ACAF COC(=O)CCC(=O)N1C[C@@H]1C 5836895 WXDSVKZIHNLBES-AADKRJSRSA-N 171.196 0.170 0 1 ACAF CCC(=O)n1oc(C)cc1=O 103291121 SEZPMOWSURCPGF-UHFFFAOYSA-N 155.153 0.800 0 1 ACAF O=Cc1ncn2cc[nH]c12 2356284259 UHSLGVJDKQDVJM-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF COc1c(O)cc(C)nc1O 2356670041 YDQJXKAOKAHMEM-UHFFFAOYSA-N 155.153 0.810 0 1 ACAF C/N=c1\ccsn1C 169330434 LHXPMOCXIQXXDS-AATRIKPKSA-N 128.200 0.617 0 1 ACAF N[C@H](N=O)[C@H](O)c1ccccc1 957756644 FJANPNCWVNAHEC-HTQZYQBOSA-N 166.180 0.771 0 1 ACAF Nc1cccc([C@@H](N)N=O)c1 957756891 ZDKOBPHROSJEGD-ZETCQYMHSA-N 151.169 0.993 0 1 ACAF O=C1CC=Cn2ncnc21 958006905 BJIQVTTZKIURHD-UHFFFAOYSA-N 135.126 0.335 0 1 ACAF Nc1coc2cncc-2n1 2356313209 UYYQVASKINIBDF-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C/C=C(\CSC(=N)N)C(=O)OC 1772589360 JEACKXJNGITIAR-HWKANZROSA-N 188.252 0.732 0 1 ACAF Cc1cc2onncc-2n1 2356283056 BNNHUBQUXRKHKV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=O)CC[C@@H](N)C[C@@H]1CCNC1=O 98209655 GWPIOALDPNACHZ-DTWKUNHWSA-N 198.266 0.209 0 1 ACAF in-vitro CC(C)(O)/C=C\P(=O)(O)O 102974121 RKXROBNXSGLVEX-ARJAWSKDSA-N 166.113 0.449 0 1 ACAF Nc1cnc2ccnc-2o1 2356284479 CJUZYLRAYGEMPF-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCO[P@](=O)(O)CCN(C)C 13351978 XLVFTINFFBGZFQ-UHFFFAOYSA-N 181.172 0.770 0 1 ACAF CC(=O)[C@H]1[C@@H](O)C=CO[C@@H]1C 27188155 AUCAJUVKIIVQTO-GJMOJQLCSA-N 156.181 0.485 0 1 ACAF NC[C@H](O)N[C@H]1C=CCCCCC1 221701448 YUGSZDSFLQDKQA-UWVGGRQHSA-N 184.283 0.742 0 1 ACAF Cc1nnc2concc1-2 2356284621 MYBGTMHNTRRZAY-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1ncc2occnc1-2 2356498632 YWOZHJXSCLIICL-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 5851474 GRFVWXQJEITYKK-KVFPUHGPSA-N 195.218 0.169 0 1 ACAF CNCC(=O)c1nnc(C(C)(C)C)o1 16051638 CLBJJWUUSJAAPJ-UHFFFAOYSA-N 197.238 0.769 0 1 ACAF in-vivo CC(C)C1=CC=C(C(=O)O)[C@H](O)[C@H]1O 13548613 BUZNWVREDOAOGD-IUCAKERBSA-N 198.218 0.315 0 1 ACAF in-vitro COC(=O)C1C[C@H]2CNC[C@@H](C1)C2 96273367 KKVXYSUHTSIQME-JVHMLUBASA-N 183.251 0.795 0 1 ACAF CC1(C)O[C@@H]2C[C@@H]1C[C@H](O)[C@@]2(C)O 104085026 FYDMJMQODKAZAD-QHOPCYEYSA-N 186.251 0.686 0 1 ACAF O=C1O[C@@H]2C=C3CO[C@@H]4OC=C1[C@H]2[C@@H]34 2356705509 QZDGZPIXUGBYKB-FDDDBJFASA-N 192.170 0.355 0 1 ACAF CC(C)OC(=O)P(=O)(O)O 3653715 PQUZYLCCYGSNMV-UHFFFAOYSA-N 168.085 0.709 0 1 ACAF N[P@]1(=O)NCCCO1 26572993 MIXHOBKUJPATMK-MRVPVSSYSA-N 136.091 0.063 0 1 ACAF COC(=O)[C@@H](CC(C)C)N(O)C=O 27106863 FTEHHZHMJXVSIF-SSDOTTSWSA-N 189.211 0.422 0 1 ACAF C[C@H](O)Cc1nc2ccnc(N)c2[nH]1 586891123 MZXQARSRMPCBCL-YFKPBYRVSA-N 192.222 0.463 0 1 ACAF CC=C[C@H](O)[C@@H](C)[C@H](O)CC(=O)O 2356695317 BURGXDFWYUVAGQ-GJMOJQLCSA-N 188.223 0.395 0 1 ACAF Nc1cnc2onccc1-2 2356747801 ZZMKRUUTMQGYEI-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cn1nc2ccccc2cc1=O 1626031 UNONIHHEHBHRDB-UHFFFAOYSA-N 160.176 0.934 0 1 ACAF N=c1cc2o[nH]cc-2cn1 2356283127 DTYGJYWRVDQKGL-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC=CCCO 2356582999 FSUXYWPILZJGCC-UHFFFAOYSA-N 86.134 0.945 0 1 ACAF Nc1cnoc2ccnc1-2 2356727258 LDIOGXMUXSWEKY-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF COC(=O)c1c[nH]c(-c2ncc[nH]2)n1 26981191 PHOLACRZKNNFDU-UHFFFAOYSA-N 192.178 0.586 0 1 ACAF CC(=O)OCCCCN(C)C 78132882 LXGGKSKOJZRGAN-UHFFFAOYSA-N 159.229 0.891 0 1 ACAF OC[C@H]1C[N@]1C1CCCCC1 1857623069 QHLFFRWYPHBPAG-NXEZZACHSA-N 155.241 0.996 0 1 ACAF C[C@@H]1CC[C@@]2(O)C3COC(OC3)[C@H]12 2356379626 AYFKHTYBIXPONQ-IGNIRBAGSA-N 184.235 0.766 0 1 ACAF C[C@@H](CO)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 14588531 JHIDFPUXRICDSW-QCLAVDOMSA-N 188.267 0.527 0 1 ACAF endogenous,in-man COC(=O)[C@H]1CS1 26578337 JGMUQAWJNZBFTQ-GSVOUGTGSA-N 118.157 0.275 0 1 ACAF C[C@H]1Nc2cccnc2N(C)C1=O 1772579025 QXBQFKVTWKESOD-ZCFIWIBFSA-N 177.207 0.858 0 1 ACAF On1cc2cnncc2c1 2356388848 VCKWDPVXPWKOTQ-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF Oc1ccnn2cncc12 2356731176 FDGUENYHGDINDR-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF C[C@H](O)[C@@H](O)[C@@H](O)c1ccccc1O 2356796337 NCZWUXBDJSMXCR-QUNWWBBNSA-N 198.218 0.167 0 1 ACAF C[C@@H](O)C[C@H]1C[C@@H](CCO)C(=O)O1 14451154 FWOZSTFAXJAMFE-PRJMDXOYSA-N 188.223 0.071 0 1 ACAF biogenic,in-vitro Nc1ccc([C@H](N)N=O)cc1N 957756608 CZXIKEUOFQWWID-SSDOTTSWSA-N 166.184 0.575 0 1 ACAF C[C@@H]1O[C@H]1c1nc2ncc[nH]c-2n1 586917902 YDGCEMRKLLAEMV-CRCLSJGQSA-N 176.179 0.764 0 1 ACAF Nc1ncc2ccnoc1-2 2356773085 QFTKQMZJGBGWMA-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(C)C=C1NC(=O)[C@@H](C)NC1=O 2356788796 CMAZZORFNVWTEF-ZCFIWIBFSA-N 182.223 0.161 0 1 ACAF C[C@@H]1O[C@H](C)Cc2[nH][nH]c(=O)c21 199212061 GHAWOCZXOZNPFK-UHNVWZDZSA-N 168.196 0.725 0 3 ACAF C=C1Nc2cc(O)nn2C(C)=C1CN 958004539 QSQHTFDSDDLFIF-UHFFFAOYSA-N 192.222 0.718 0 1 ACAF C[C@@H]1[C@@H]2CC(=O)O[C@H]2C[C@@]1(C)O 2356728271 DZQCSLAJKGYOAF-UTSKPXGSSA-N 170.208 0.709 0 1 ACAF CC=C[C@@H]1CN[C@H](C(=O)O)C1 2356807741 YBQHMMDMTXCKCE-BQBZGAKWSA-N 155.197 0.625 0 1 ACAF Nc1cc2cnonc-2c1 2356731572 QYVXEDCILUENLC-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CN(C)C(=O)C1=CC[C@H]2CC[C@@H]1N2C 26163890 VGGDVVLFUCNPST-WPRPVWTQSA-N 194.278 0.868 0 1 ACAF N=c1ccc2[nH]ncoc1=2 2356283674 WSMRVJGMFRLPMM-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF O=c1cc(O)c2c([nH]c1=O)CCCC2 13605943 QCHLTINESSCNCF-UHFFFAOYSA-N 193.202 0.320 0 1 ACAF C=c1ccccc1=C 64625092 XURVRZSODRHRNK-UHFFFAOYSA-N 104.152 0.507 0 1 ACAF in-vitro N=c1oncc2cc[nH]c12 2356480298 WNJCHPIVFHRWMV-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CC(C)C(NC(=O)CN)=C(O)O 69486948 PAZNVXPOYZPOAE-UHFFFAOYSA-N 174.200 0.002 0 1 ACAF endogenous,in-vitro CCO[P@](=O)(O)C(C)=O 143497927 WUXJCOASEDOVAS-UHFFFAOYSA-N 152.086 0.755 0 1 ACAF N[C@H](N=O)[C@@H]1C[C@H]2CCCCN2C1 957743229 LAAMDXCRZPKCTK-IWSPIJDZSA-N 183.255 0.912 0 1 ACAF Cn1cc([C@@H](N)N=O)cn1 958578732 KPARETJFNHBNGG-YFKPBYRVSA-N 140.146 0.144 0 1 ACAF COC(=Cc1ccc(O)cc1)C(N)=O 2356511514 KAZLQSZKTSZECB-UHFFFAOYSA-N 193.202 0.865 0 1 ACAF Cn1c(-c2ccccc2F)n[nH]c1=O 26661328 WGGKIRDKPVCUHJ-UHFFFAOYSA-N 193.181 0.915 0 1 ACAF C[S@@](=O)CCCCNC=S 217739366 ZWRKPZDQBQKJAE-SNVBAGLBSA-N 179.310 0.692 0 1 ACAF in-vitro CCC1=C[C@@](CC)(CN)ON1 958575152 XVOFJUWBGALXHG-QMMMGPOBSA-N 156.229 0.923 0 1 ACAF CC=C[C@@]1(O)CCOC(=O)C1 2356843953 NRANSZCJNFLBET-MRVPVSSYSA-N 156.181 0.631 0 1 ACAF c1cnc(O[C@@H]2CN3CC[C@H]2C3)cn1 29563948 NGTMUEJIOWVWCR-DTWKUNHWSA-N 191.234 0.560 0 1 ACAF CC(C)CC(NC(=O)CN)=C(O)O 69486924 CEHSKPYSNAIQHZ-UHFFFAOYSA-N 188.227 0.393 0 1 ACAF endogenous,in-vitro N=Cc1cn2occc2n1 2356283181 HKYOLYWLGMUQGD-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF N=c1nc2cc[nH]cc-2o1 2356319880 OPBSVWZUFBKCST-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@H]1C[C@@H]2[C@@H](O)CCC(=O)[C@@H]2C(=O)O1 2356608032 AOGHESGONXYZMW-JAGXHNFQSA-N 198.218 0.278 0 1 ACAF O=[N+]([O-])O[C@H]1C[C@H]2CC[C@@H]1[C@H]2O 56948218 WRQQCUWBIYIPGE-BWBBJGPYSA-N 173.168 0.354 0 1 ACAF O=C1CN2[C@H]3CC1C[C@@H]2C[C@H](O)C3 100018631 NEDMCWSHHDYQAJ-MVKSNQHASA-N 181.235 0.173 0 1 ACAF COCN1C=CN(C)/C1=C\N=O 136840552 YIIHPMSLLAVJGP-FNORWQNLSA-N 169.184 0.874 0 1 ACAF O[C@H]1[C@@H]2[C@H]3[C@H](O)[C@@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21 195518460 RQPANVDSQXLBNR-KWNNGTIQSA-N 178.231 0.096 0 1 ACAF COc1ccc2c(c1)oc(=O)n2O 206215835 FVIRQAIBLUSWMQ-UHFFFAOYSA-N 181.147 0.840 0 1 ACAF O=c1ccc2n[nH][nH]cc1-2 2356298369 YEGORPOTDPJBHF-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF O=C1O[C@H]2C[C@@H]3C[C@H]1C[C@@](O)(C3)C2 104872663 IYOCRSOAYQUGEF-GHCJXIJMSA-N 182.219 0.853 0 1 ACAF C[C@@H]1C[N@@]1C[C@H](O)CC1CC1 1857534065 AOCXIPTYJYSCKJ-QNSHHTMESA-N 155.241 0.852 0 1 ACAF CC=CC=C[C@@H]1OC(=O)C=C[C@H]1O 2356334858 OOQUCJPSNWQKFG-BDAKNGLRSA-N 180.203 0.961 0 1 ACAF CC(C)C[C@H](N)[C@@H](O)[C@H](C)CO 98207768 GUNDRKRTYHTHOS-VGMNWLOBSA-N 175.272 0.349 0 1 ACAF in-vitro N[C@@H](N=O)c1ccc(CO)cc1 957756695 ITKRFDASFBMRBR-QMMMGPOBSA-N 166.180 0.903 0 1 ACAF CO[C@H](C)N(C)N=O 5751612 KHTKADWZZIHTIA-SCSAIBSYSA-N 118.136 0.592 0 1 ACAF CCN1C(=O)CC(=O)N2N=CS[C@H]12 28768887 VGWXOCXHIQGPLT-SSDOTTSWSA-N 199.235 0.041 0 1 ACAF CC1=CC(=O)O[C@@H]2NN=C(C)[C@H]12 84654077 ISQWYYJEJUMLOI-YUMQZZPRSA-N 166.180 0.411 0 1 ACAF Cc1n[nH]c(=O)n1Cc1ccco1 103210393 CBTOHKIGSPTQTO-UHFFFAOYSA-N 179.179 0.521 0 1 ACAF C[C@H]1COCCN1C(=S)S 299844596 JCRJWRXBHMKBDQ-YFKPBYRVSA-N 177.294 0.922 0 1 ACAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)S 101813903 IIZLNWRFIFLOOT-JWXFUTCRSA-N 198.243 0.966 0 1 ACAF COC(=O)[C@@H](N)Oc1ccccc1 238758743 YTOZUNQNPQHUHU-QMMMGPOBSA-N 181.191 0.523 0 1 ACAF Cc1cnc2oncnc1-2 2356283702 XOKDQACPFNWZFF-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=C(O)C1=CC(O)=CN[CH]1 2356826700 DJPVSUFKDBPSDT-UHFFFAOYSA-N 140.118 0.162 0 1 ACAF OC[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12 5839903 ZSOVXWXXQXSRNC-GJMOJQLCSA-N 170.208 0.378 0 1 ACAF COC(=O)C1=CS[C@@H]2CC(=O)N12 27519026 UETPVGCXEPEOLX-ZCFIWIBFSA-N 185.204 0.306 0 1 ACAF CC[C@H](C)[C@@H](NC=N)C(=O)O 69488499 PHPGDDISHVJLPV-NTSWFWBYSA-N 158.201 0.682 0 1 ACAF endogenous,in-vitro COc1[cH-]ccn1 70450882 IOWGVVMIERFQLT-UHFFFAOYSA-N 96.109 0.809 0 1 ACAF biogenic,in-vitro C[C@@H](C[C@H](N)C(=O)O)[P@](C)(=O)O 34984994 LLSWVOXJHFIPIU-WHFBIAKZSA-N 195.155 0.077 0 1 ACAF in-vitro,metabolite C1CCN2C[C@@H]3CON[C@H]3[C@H]2C1 263601583 LHHRBIWZPVNRDS-IWSPIJDZSA-N 168.240 0.374 0 1 ACAF N[C@H](N=O)[C@@H]1C[C@@H]2CCCCN2C1 957743228 LAAMDXCRZPKCTK-HRDYMLBCSA-N 183.255 0.912 0 1 ACAF N[C@H](N=O)c1ccccn1 957756687 IAUNAOJNUMBOJS-ZCFIWIBFSA-N 137.142 0.805 0 1 ACAF Oc1cccc2cnnn12 2356516833 LFLWIQBVSPNPCI-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF C[C@H]1O[C@@]2(CC1=O)CN1CCC2CC1 13741210 ZDLFRSLLLNNFMI-KCJUWKMLSA-N 195.262 0.829 0 1 ACAF C[C@@H]1CC[C@H](O)[C@@H]2O[C@@H]2/C=C\C(=O)O1 238759206 HTBJFEKXOKTOLI-ORBHURPJSA-N 198.218 0.396 0 1 ACAF C[C@H](O)Cc1nc2c(N)ccnc2[nH]1 586889791 HBNZQBGRYVULSZ-YFKPBYRVSA-N 192.222 0.463 0 1 ACAF COc1cc(C=CC(O)O)ccc1O 2356372410 DRCMWVWTOXMZDN-UHFFFAOYSA-N 196.202 0.725 0 1 ACAF CC=C1C(=O)OCC[C@@H]1CCO 2356515471 QAFOMHKCGGXHGV-ZETCQYMHSA-N 170.208 0.878 0 1 ACAF CN(CO)CCc1ccc(O)cc1 2356844826 ZJBHJXOYKMIVGY-UHFFFAOYSA-N 181.235 0.816 0 1 ACAF COC1=NO[C@@H]2C[C@@H]3CC[C@@H](N3)[C@@H]12 58486224 YJSXUYVXMWPMIQ-LXGUWJNJSA-N 182.223 0.486 0 1 ACAF CC[C@H]1C(=O)N=C2SC=CN2C1=O 101180608 PTUWPMHJTNQVRZ-YFKPBYRVSA-N 196.231 0.955 0 1 ACAF Nc1ncoc2nccc1-2 2356284486 DATCTSZIXNOWAO-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF On1cnc2cccc-2n1 2356389143 JEQZTMYFMQRFAX-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF Cc1ccnc2nonc12 2356746775 PWHYMEPLZFZBED-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF CCCN1NC(C(=O)O)=CCC1=O 958527468 XRAZZTVSIBBSIE-UHFFFAOYSA-N 184.195 0.102 0 1 ACAF Cc1cnc2nconc1-2 2356283720 YLFKXSUYHGXZAU-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF On1cnc2ccnc-2c1 2356309287 UTDQIILHVGMFOF-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF c1c2c(cc3c1OCO3)[C@H]1N[C@H]1C2 28022466 BZOLTPZZQBMGIS-OIBJUYFYSA-N 175.187 0.984 0 1 ACAF NC(=O)/C=C\c1c[nH]c2nccnc12 5208797 YSOUJGPFYLDVIC-UPHRSURJSA-N 188.190 0.456 0 1 ACAF c1cc(N2C[C@@H]3C[C@@H]2CN3)ccn1 100068295 KNNOZXNWPUIBSA-WCBMZHEXSA-N 175.235 0.632 0 1 ACAF O=C1C=C/C(=C/Br)NN1 957560921 WWQPNOYVGJJUCG-ARJAWSKDSA-N 189.012 0.413 0 1 ACAF N=c1nc2ccocc-2[nH]1 2356319583 OSKXONOKHUZWDA-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF N=c1[nH]cc2cnocc1-2 2356713306 FCCNOAXUPKDREQ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@H](COC[C@@H](C)O)OC[C@@H](C)O 4521901 LEQCJROTXBYLEU-HLTSFMKQSA-N 192.255 0.170 0 1 ACAF Oc1cc2[nH]cncc-2n1 2356342580 VYBAIEXZJBMROT-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[C@@H]1OC[C@@]2(CCN(C)C2)O1 27883450 VZUXKQXNEMZLQZ-SFYZADRCSA-N 157.213 0.454 0 1 ACAF N[C@@H](N=O)c1cc[n+]([O-])cc1 957938805 GBJIOASWRWPYLZ-LURJTMIESA-N 153.141 0.044 0 1 ACAF CC1=CC[C@H]([C@@](C)(O)CO)C[C@H]1O 2356769061 VUNSDEOQEDMXMD-AEJSXWLSSA-N 186.251 0.447 0 1 ACAF CC[C@H](C)C(NC(N)=O)=C(O)O 69488657 WHISKUGZTIOZST-BYPYZUCNSA-N 174.200 0.986 0 1 ACAF endogenous,in-vitro CN1CCC[C@H]([C@H](N)N=O)C1 957692786 FQDXFIVUGGDZLP-NKWVEPMBSA-N 157.217 0.379 0 1 ACAF CN(C)C[C@@H]1[C@@H](O)[C@@H]2CC[C@@H]1C2 195429000 FTOJIFOWSQQBMX-IMSYWVGJSA-N 169.268 0.955 0 1 ACAF Nc1cnnc2cocc12 2356283703 XQPRGZZGNPBLGE-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF Nc1oncc2cncc1-2 2356284438 ARXDZQWAHKDOKT-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=Cc1ncc2c[nH][nH]c1-2 2356448222 UZVHQZXZXPEHDS-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF CC1=C[C@@H]2[C@H]([C@@H](O)C1)[C@@]2(C)CO 2356494989 AKYVUVFJKLYXJB-RGOKHQFPSA-N 168.236 0.942 0 1 ACAF C[C@@H](CO)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 14588533 JHIDFPUXRICDSW-AATLWQCWSA-N 188.267 0.527 0 1 ACAF endogenous,in-man COC(=O)N1C[C@@H]2CNC[C@H](C2)C1 101688865 MRSAIDFRTZWWBE-YUMQZZPRSA-N 184.239 0.294 0 1 ACAF N=c1oncn2cccc12 2356283621 VRMBAGNLTCMGIU-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Oc1cc2cc[nH]nc-2n1 2356284572 KGLSBMHAVQTHDB-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(=O)O[C@@H]1OC=C[C@H]2[C@H](O)CC[C@@H]12 49110151 PZGGRTJDKHZEGP-KYXWUPHJSA-N 198.218 0.807 0 1 ACAF CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 64527153 GRFVWXQJEITYKK-YWIQKCBGSA-N 195.218 0.169 0 1 ACAF Cc1cc(OC[C@@H]2CCN2)no1 95555719 VVAKKXKBWCMSRO-ZETCQYMHSA-N 168.196 0.724 0 1 ACAF COC(=O)/C=C/C1=CN(C)CN1C 96923717 ZJVBKUCVYUDUHK-SNAWJCMRSA-N 182.223 0.392 0 1 ACAF C/N=c1\cnsn1C 169332679 VKBTTXOZFUNHCB-SNAWJCMRSA-N 129.188 0.012 0 1 ACAF O=C1C=C/C(=C\Br)NN1 957560922 WWQPNOYVGJJUCG-ONEGZZNKSA-N 189.012 0.413 0 1 ACAF CC(C)=C1NC(=O)C(C(=O)O)=C(C)N1 957698461 YNTWCPYAOCCRGX-UHFFFAOYSA-N 196.206 0.316 0 1 ACAF N=c1[nH]ccc2oncc12 2356301859 GZZPGHBFJURBSQ-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CN1CCC[C@H](c2nnn(C)n2)C1 13739825 GSZOXSXDSGWLJU-ZETCQYMHSA-N 181.243 0.019 0 1 ACAF Cn1c(=O)c(=O)oc2ccccc21 26647506 OCTALGFQZRBHBD-UHFFFAOYSA-N 177.159 0.492 0 1 ACAF COC1=NO[C@H]2C[C@@H]3CNC[C@@H](C3)[C@H]12 195346585 HUPWFZGFUGBTOX-HXFLIBJXSA-N 196.250 0.591 0 1 ACAF Oc1c[nH]c2cncc-2n1 2356283407 OTDONVHTWQHZDX-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N=c1ccnc2ccon12 2356312006 PZSIDLXPLYPBOZ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CCC1=C[C@H](O)[C@H](O)C=C1 59066706 SIYDUPATYRMKPW-SFYZADRCSA-N 140.182 0.614 0 1 ACAF in-vitro CC[C@H](C)[C@@H](N)C(=O)NC=C(O)O 100387036 OHUXEOJFWNAUNA-CAHLUQPWSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro C[C@H]1C[C@@H](N(C)C)C[C@H](O)O1 142178296 CEAGUSGLAUVBEQ-XLPZGREQSA-N 159.229 0.434 0 1 ACAF CC(=O)C[C@H](O)[C@H]1[C@@H](C(C)=O)[C@@H]1C 2356728562 NAMPBMNNPBGYHL-MCNGFCJOSA-N 184.235 0.798 0 1 ACAF Cc1ccc(C2(O)NN2)cc1 238775886 AJBDDRBILRQVHL-UHFFFAOYSA-N 150.181 0.205 0 1 ACAF CC(=O)C[C@H]1C=C(C)C(=O)O1 653705348 WBKBGAAXKWHLHJ-SSDOTTSWSA-N 154.165 0.837 0 1 ACAF N[C@H](N=O)[C@H]1CCCCN1 957719082 UOCNJTNBANCUML-PHDIDXHHSA-N 143.190 0.180 0 1 ACAF C[C@H]1[C@H]2CC[C@@](C)(O)[C@@H]2CO[C@H]1O 2356841368 NHQQVUQIBNRSHE-VAPHQMJDSA-N 186.251 0.748 0 1 ACAF O=C1CC[C@@H]([C@H]2CCC(=O)O2)O1 34128815 FVFKPNJLMIYAQM-OLQVQODUSA-N 170.164 0.398 0 1 ACAF N[C@@H](N=O)c1cnccn1 957756788 PTIZLYVVZVMYFG-YFKPBYRVSA-N 138.130 0.200 0 1 ACAF N=c1cccc2o[nH]nc1-2 2356283744 ZWPPRMMXRAGTRO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF OCC1=CC[C@@H]2CCO[C@@]12CO 2356333135 NRDLACVHWVNTTO-VXNVDRBHSA-N 170.208 0.076 0 1 ACAF C[C@H]1CC(=O)C2(CCN(C)CC2)O1 13741216 SKCLWGBWALDLDE-QMMMGPOBSA-N 183.251 0.829 0 1 ACAF CC[N+]1=C2SC=CN2C(=O)CC1=O 28260929 AZSREKVHYAWDTF-UHFFFAOYSA-N 197.239 0.352 0 1 ACAF N=c1ccc2ccnn2o1 2356733060 ROZKXKAKJOIAPX-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(=O)NC(CCCCN)=C(O)O 69488609 ZXUIOXLJUORBBS-UHFFFAOYSA-N 188.227 0.537 0 1 ACAF endogenous,in-vitro CCN1C(=O)C=C(Cl)[S@]1=O 253679900 YWJZIPJAYYQVGH-SNVBAGLBSA-N 179.628 0.592 0 1 ACAF CC1(C)[C@H](N)[C@@]2(O)CC[C@@H]1C2 31901000 DQCUIXDKMKSSNT-BKPPORCPSA-N 155.241 0.885 0 1 ACAF CCC=C(C)[C@@H](O)[C@@H](C)C(N)=O 2356716372 KYKBHRVKONYRBO-HTQZYQBOSA-N 171.240 0.825 0 1 ACAF CO/C(O)=C/C1=NCCSC1=O 6498599 ZIFGXAAJMICNNP-GQCTYLIASA-N 187.220 0.747 0 1 ACAF C1[C@@H]2[C@@H]3[C@H]4N[C@H]5[C@H](C[C@H]2[C@H]35)[C@@H]14 169373269 AWGULFDHHFSTLO-KPQHYCNZSA-N 147.221 0.859 0 1 ACAF CN(C)[C]1C=C(N)C2=C(CCC2)N1 2356853978 SVZYAJKJAJLWDU-UHFFFAOYSA-N 178.259 0.921 0 1 ACAF Nc1cc2nccnc2o1 2356355691 VKQDPEHCIBMYKC-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CC(=O)OCC[n+]1ccccc1 5431925 LAWNEQSYVWOOLN-UHFFFAOYSA-N 166.200 0.537 0 1 ACAF C[C@H](N=O)C(=O)NCc1ccccn1 169687532 GFPJHAQSXJQAKA-ZETCQYMHSA-N 193.206 0.853 0 1 ACAF Cc1conc2nncc1-2 2356283119 DQXKQKQRKXISCI-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1conc2ccnc1-2 2356305518 LKFPQDWIWIOTLD-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(=O)O[C@@H]1CC[C@@H]2CC[C@@H]1N2 100805477 BNWAMMIACLCTHQ-XHNCKOQMSA-N 169.224 0.833 0 1 ACAF C/C=C/c1cc(=O)[nH]c(=O)[nH]1 27524846 NTVFCBKTBCRVOB-NSCUHMNNSA-N 152.153 0.096 0 1 ACAF N=c1cnc2[nH]occc1=2 2356284828 RZMORGOZYJIUHD-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF C[C@@]12C[C@@H]3C(=O)O[C@@H](CO1)[C@H]3O2 2356720531 CLPLRRVKMWVWPU-VUBPFVNUSA-N 170.164 0.063 0 1 ACAF Cc1noc([C@@H]2CN3CC[C@@H]2C3)n1 3675 JRYHRRQEXVCFPV-HTQZYQBOSA-N 179.223 0.797 0 1 ACAF N[P@@]1(=O)NCCCO1 26572990 MIXHOBKUJPATMK-QMMMGPOBSA-N 136.091 0.063 0 1 ACAF CCCN1CCS(=O)(=O)C1=O 28817244 WBSABGSVFRYAGQ-UHFFFAOYSA-N 177.225 0.247 0 1 ACAF Nc1nonc1[C@@H](N=O)N1CCCC1 169686628 IXYMBXGTRJEVSI-ZETCQYMHSA-N 197.198 0.513 0 1 ACAF O=NN=O 257382780 AZLYZRGJCVQKKK-UHFFFAOYSA-N 60.012 0.434 0 1 ACAF in-vitro CC=CC[C@H](C)[C@@H](O)[C@H](N)C(=O)O 2356321475 RPALEGQGCGCFCX-BIIVOSGPSA-N 187.239 0.362 0 1 ACAF CC(C)(O)[C@]1(O)C=C[C@](C)(O)CC1 14588878 VSZLGEHZLXBMON-UWVGGRQHSA-N 186.251 0.589 0 1 ACAF N[C@H]1CCC=NC1 33530259 SEECZTVWJNGUEJ-YFKPBYRVSA-N 98.149 0.178 0 1 ACAF in-vivo Nc1nc(C[C@H]2CCC(=O)O2)cs1 72284511 RUYUAQNSBDLCRF-ZCFIWIBFSA-N 198.247 0.973 0 1 ACAF N[C@@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O 100032480 LAJWZJCOWPUSOA-CIUDSAMLSA-N 196.250 0.248 0 1 ACAF in-vivo C=CCC(=N)NCCCCN 118642757 UHRBMIUEKLWEPB-UHFFFAOYSA-N 155.245 0.868 0 1 ACAF Nc1cc2cnnc-2co1 2356440882 UNUNMHSYCGVOJQ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCN1[C@H]2CCCC[C@@H]2N[C@H]1C(=O)O 2356707341 RYBZJURXPZMHCI-XHNCKOQMSA-N 198.266 0.633 0 1 ACAF C[C@@H](O)[C@H](O)C=Cc1cccc(=O)o1 2356711057 HAMNKHJHOZJTEE-VXNVDRBHSA-N 196.202 0.395 0 1 ACAF Cc1noc([C@@]2(C)CN3CC[C@@H]2C3)n1 3787901 KCRQRKFNDXRLPR-SCZZXKLOSA-N 193.250 0.971 0 1 ACAF O=[N+]([O-])O[C@@H]1C[C@H]2CC[C@@H]1[C@@H]2O 49070726 WRQQCUWBIYIPGE-XZBKPIIZSA-N 173.168 0.354 0 1 ACAF N[C@@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O 255225451 LAJWZJCOWPUSOA-YIZRAAEISA-N 196.250 0.248 0 1 ACAF in-vivo C[C@H]1OC2(CCN(C)CC2)CN1C=O 3777911 VFVSUGZERBIWSP-SECBINFHSA-N 198.266 0.285 0 1 ACAF investigational CCCCn1sc(=O)n(C)c1=O 60262068 APMGNFNFIZKFSR-UHFFFAOYSA-N 188.252 0.409 0 1 ACAF Oc1cc2n[nH]ccc-2n1 2356284901 WJCTWNAMZMJBBO-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC=CC1=C(C)[C@@H](O)C(=O)O1 2356324373 QTXWAPQKJSBPEW-SSDOTTSWSA-N 154.165 0.754 0 1 ACAF C[C@H]1CCO[C@H](O)CC(=O)C1 2356471485 QCDUTCAAYHTHQO-XPUUQOCRSA-N 158.197 0.711 0 1 ACAF C[C@H](O)C=CC(C)(C)O 2356744443 HSESFJVGCPCBFI-LURJTMIESA-N 130.187 0.694 0 1 ACAF CC1(C)O[C@H]2CC(=O)C[C@@H](O)[C@@H]2O1 27709743 HIBBXJIPTYECSL-CSMHCCOUSA-N 186.207 0.230 0 1 ACAF C=[S@](N)(=O)c1ccc(N)cc1 230582679 PCLDUOCBFZMLET-NSHDSACASA-N 170.237 0.218 0 1 ACAF C[C@@H](C[C@@H](N)N=O)n1cccn1 957982789 QQNPUJXZXNJEHI-BQBZGAKWSA-N 168.200 0.885 0 1 ACAF N=c1ncc2c[nH]occ1-2 2356446098 YBLVEUTVXUZDTO-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CN1CCO[C@@H](OC(=O)C2CC2)C1 2356520499 OKVUJWILCRWEJS-QMMMGPOBSA-N 185.223 0.228 0 1 ACAF Oc1cc2cnncc2[nH]1 2356690848 NBWGDCSRHJIYAI-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF C[C@]1(CC(=O)O)C=C(Cl)C(=O)O1 13525625 BDTNFJWOCDMXJH-SSDOTTSWSA-N 190.582 0.899 0 1 ACAF in-vitro CN1CC=C(OC(=O)N(C)C)CC1 13651358 HYXALWQOUGCQLC-UHFFFAOYSA-N 184.239 0.904 0 1 ACAF N[C@H](CN1CCCC1)N=O 957695242 NJPRIQBPCBKVQV-LURJTMIESA-N 143.190 0.133 0 1 ACAF Nc1cncc2ncoc12 2356284876 UVUFZFAARHIOOZ-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CC=C(CO)C(=O)O 2356440429 BAOHMJZBCIUQEO-UHFFFAOYSA-N 116.116 0.010 0 1 ACAF CC1=C[C@H](O)[C@H](O)C=C1 59066764 SKLOKBWVNQVDIL-RQJHMYQMSA-N 126.155 0.224 0 1 ACAF in-vitro [O]c1cc2c(cc1O)NC[C@H]2O 100770555 OHRTXTGCGQYCMB-MRVPVSSYSA-N 166.156 0.995 0 1 ACAF endogenous,in-man CS/C(=C/[N+](=O)[O-])NCCCO 299854990 CACLWXZGZAHEOJ-AATRIKPKSA-N 192.240 0.397 0 1 ACAF C[C@H]1CCCCN1C[C@H](N)N=O 957689018 BTCDQPKVHRXTQM-JGVFFNPUSA-N 171.244 0.912 0 1 ACAF C[C@@H](C(=O)O)[C@H]1CSC(=N)N1 1857555678 HQCCRLRYTXVTRA-QWWZWVQMSA-N 174.225 0.347 0 1 ACAF CS[C@@H]1[C@H](O)C[C@H](O)O[C@@H]1C 6930954 PUECVJLJBFVUMI-GBNDHIKLSA-N 178.253 0.206 0 1 ACAF COC(=O)CC(=O)C[C@@H]1CCN(C)C1 59065036 WSIQDXJPYUPREA-QMMMGPOBSA-N 199.250 0.460 0 1 ACAF in-vitro Cn1oc(C2CCNCC2)cc1=O 169352400 WCIADTUSAHGEJH-UHFFFAOYSA-N 182.223 0.445 0 1 ACAF CC1=C[C@](C)(CN)ON1 958574803 ITZFOIWYGCCNLB-ZCFIWIBFSA-N 128.175 0.142 0 1 ACAF Oc1[nH]ncc2cncc1-2 2356373096 RTCXPESVBGWOSQ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C1=COC=CO1 5187631 KVGZZAHHUNAVKZ-UHFFFAOYSA-N 84.074 0.976 0 1 ACAF in-vitro C[C@@H]1OC[C@]2(CCCN(C)C2)O1 27552535 YFOHPCCSEFVEEJ-RKDXNWHRSA-N 171.240 0.844 0 1 ACAF C[C@@H]1SC(=O)[C@@H]2CCCN2C1=O 27880108 BWUFFNRDKQQEQQ-WDSKDSINSA-N 185.248 0.639 0 1 ACAF NN1NNc2ccccc21 28367592 KAFMDPQJPPMKPN-UHFFFAOYSA-N 136.158 0.212 0 1 ACAF CN1[C@@H]2CC[C@@H]1[C@@H](CO)C(=O)C2 195524522 PPBREZWGIJWQDY-BWZBUEFSSA-N 169.224 0.031 0 1 ACAF Nc1ccc2cnnoc1-2 2356315407 WZZUZKPVXGQLBW-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC(=CCO)[C@@H]1C[C@@H](O)C(C)(C)O1 2356468570 IHHQHUMLWMNJGX-DTWKUNHWSA-N 186.251 0.853 0 1 ACAF CC=CC1C[C@H](O)[C@@H](O)C1 2356501868 PJFREHRLIJVVST-YUMQZZPRSA-N 142.198 0.694 0 1 ACAF CN1[C@H]2CC[C@@H]1[C@@H](CO)C(=O)C2 31905811 PPBREZWGIJWQDY-XLPZGREQSA-N 169.224 0.031 0 1 ACAF Cc1c(CO)cnc(CO)c1O 32208574 CHKSXOCEGODHTI-UHFFFAOYSA-N 169.180 0.080 0 1 ACAF C1N=NN=N1 64624080 DFRRALWXTFSAEC-UHFFFAOYSA-N 70.055 0.777 0 1 ACAF in-vitro CC(=CCO)[C@H]1C[C@@H](O)C(C)(C)O1 2356468572 IHHQHUMLWMNJGX-RKDXNWHRSA-N 186.251 0.853 0 1 ACAF Oc1[nH]ccc2nncc1-2 2356751061 RQGJBFSPNXIJQK-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cn1cc([C@H](N)N=O)cn1 958578731 KPARETJFNHBNGG-RXMQYKEDSA-N 140.146 0.144 0 1 ACAF Cc1cc2noncc-2n1 2356284489 DKDBFXWOJYTLNW-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF COC1=C(C)C(=O)OC[C@@H]1[C@@H](C)O 2356796454 NGFFCPDPQMXUHC-RNFRBKRXSA-N 186.207 0.461 0 1 ACAF O[C@H]1CC[n+]2cc3ccccc3nc21 238772438 VXDYADVDSYJMSP-JTQLQIEISA-N 187.222 0.959 0 1 ACAF N[C@H]1C[C@@H]2[C@@H]3CC[C@@H]2[C@H]1C3=O 195508923 HUAAGURWVZVVBH-DMHSOCPYSA-N 151.209 0.559 0 1 ACAF c1cnc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1 1911570505 KIMGOOPYTQQAJN-XHNCKOQMSA-N 191.234 0.606 0 1 ACAF CC=C(C)CC(N)=O 2356433280 FDCJCIRHYZNLDV-UHFFFAOYSA-N 113.160 0.828 0 1 ACAF C[C@@H]1Cc2occ(O)c2C(=O)[C@@H]1O 2356725647 IZIUQTMGHIWCOB-SPGJFGJESA-N 182.175 0.721 0 1 ACAF C[C@H]1N=C2CCCC(=O)[C@H]2C1=O 169329831 JUNCGVNVKPUQIX-XRGYYRRGSA-N 165.192 0.768 0 1 ACAF N[C@H]1C[C@H]2[C@H]3CC[C@H]2[C@H]1C3=O 263598365 HUAAGURWVZVVBH-UIAUGNHASA-N 151.209 0.559 0 1 ACAF CN1CCC(C[C@@H](N)N=O)CC1 957695241 NHDNHIMAEFICHJ-QMMMGPOBSA-N 171.244 0.770 0 1 ACAF C[C@@H]1C[N@]1C[C@H](O)CC1CC1 1857534066 AOCXIPTYJYSCKJ-SZEHBUNVSA-N 155.241 0.852 0 1 ACAF Cc1nc2cocnc-2n1 2356410039 ZRMATRJKKFMCPI-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC1=CC(N)=C2CCN(C)[C]2N1 2356854814 ZFTZOOCBHAXCBG-UHFFFAOYSA-N 164.232 0.531 0 1 ACAF O=C(O)c1c[nH]n2c(=S)ncnc12 104263699 ULKOJSPDNZLAJK-UHFFFAOYSA-N 196.191 0.485 0 3 ACAF CC(C)C[C@H](CN(O)C=O)C(=O)O 6352198 LFMOJNDZFCHHPV-SSDOTTSWSA-N 189.211 0.581 0 1 ACAF in-vivo On1cc2ccnnc2c1 2356283279 KJVHDZFEWWNSSR-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF N=c1ncn2occcc1-2 2356745496 FVTZBQIQAHOZER-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF [O-][n+]1onc2c3ccnnc3ccc21 506474 BAEPYSKKQHUPDL-UHFFFAOYSA-N 188.146 0.404 0 3 ACAF CC1=C[C@H](C)OC1=O 2031908 SAXRUMLUKZBSTO-YFKPBYRVSA-N 112.128 0.878 0 1 ACAF endogenous,in-man O[C@@H]1[C@H]2C=CC=CC2=N[C@H]2CCCN21 70454039 NQHAFBYFZXVNIZ-JMJZKYOTSA-N 190.246 0.924 0 1 ACAF biogenic,in-vitro CC(=O)O[C@H]1C[C@H]2C[C@H]1CN2C 103017534 QDLIBTCSVUNEMX-YIZRAAEISA-N 169.224 0.642 0 1 ACAF N[C@H](CSc1cccc[n+]1[O-])N=O 957861922 WZBZMZSHLVZHCL-LURJTMIESA-N 199.235 0.463 0 1 ACAF O=C1CC[C@@H](NNc2ccccn2)N1 1911580088 FVBMZBPKHHGZKJ-MRVPVSSYSA-N 192.222 0.234 0 1 ACAF C[C@H](O)Cn1cccc1C(=O)CO 2356791943 JDVCWRRQBZSONO-ZETCQYMHSA-N 183.207 0.044 0 1 ACAF CCN(CC)[N+](=O)NOC 377840337 KYXLAABPBNKUKU-UHFFFAOYSA-N 148.186 0.088 0 1 ACAF Cn1cccc1[C@@H](N)N=O 957963603 ZJICYKMVDXHYLB-LURJTMIESA-N 139.158 0.749 0 1 ACAF OC[C@@H]1C[N@]1C1CCCCC1 1857623071 QHLFFRWYPHBPAG-VHSXEESVSA-N 155.241 0.996 0 1 ACAF C[C@H](O)[C@@H](O)C=Cc1cccc(=O)o1 2356711055 HAMNKHJHOZJTEE-CBAPKCEASA-N 196.202 0.395 0 1 ACAF N=c1cnc2c[nH]cc2o1 2356283392 NVIYLSICCMBMRJ-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF O[C@@H]1C[C@@H]2N[C@H]3CC[C@@]32C1 2356356736 MZSJVSBUTLCTBR-VGRMVHKJSA-N 139.198 0.262 0 1 ACAF N[C@@H](N=O)c1ccccn1 957756686 IAUNAOJNUMBOJS-LURJTMIESA-N 137.142 0.805 0 1 ACAF CCN1CCO[C@@H](OC(C)=O)C1 2356284116 OAXLKDGLVBRHSN-QMMMGPOBSA-N 173.212 0.228 0 1 ACAF N=c1nccc2[nH]occ1-2 2356292108 KSHABFHOWZNHHD-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC=C[C@@H]1OC(=O)C=C[C@H]1OC(C)=O 2356388137 SXCIHQFSGVEIHK-DTWKUNHWSA-N 196.202 0.976 0 1 ACAF COC(=O)[C@H]1[C@H]2CCCN2C[C@]1(C)O 6468546 LADVYSUMGRTFSZ-MRTMQBJTSA-N 199.250 0.005 0 1 ACAF in-man N[C@H](N=O)[C@H]1COc2ccccc2O1 957756736 LCQSTDXXNOOWOS-RKDXNWHRSA-N 194.190 0.878 0 1 ACAF CC[C@@H](C)c1[nH]c(N)c(C(N)=O)c1O 957942107 GMCVYXLVAHCDHS-SCSAIBSYSA-N 197.238 0.915 0 1 ACAF CN(C)c1cc([C@@H](N)N=O)ccn1 958527408 BJCFIIXTLPUNGC-QMMMGPOBSA-N 180.211 0.871 0 1 ACAF O=C(O)C=CC1=CC=CC[C@H]1O 2356494961 YWNWJINIIOQBMP-MRVPVSSYSA-N 166.176 0.874 0 1 ACAF N=c1nc2cccc-2o[nH]1 2356631198 SXISIZDKGSVMEV-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C1CCN2C[C@@H]3CON[C@@H]3[C@H]2C1 1622862 LHHRBIWZPVNRDS-HLTSFMKQSA-N 168.240 0.374 0 1 ACAF Oc1cnnc2nc3ccccc3n12 5647467 JEVBDKCBMRNBFX-UHFFFAOYSA-N 186.174 0.983 0 1 ACAF CCC[C@@H](N)N=O 144612730 NOWRJQDMRIGUMF-BYPYZUCNSA-N 102.137 0.838 0 1 ACAF N[C@@H](Cc1ccc(O)cc1)N=O 957756682 HTCITPSOIMJDHD-MRVPVSSYSA-N 166.180 0.986 0 1 ACAF CN1C(=O)CC[C@@H]1c1ccc[n+](C)c1 3869770 VHRXFWHPQMABEK-SNVBAGLBSA-N 191.254 0.804 0 1 ACAF endogenous,in-man CC(C)[C@@H]1CN(C(=O)O)C1=O 26376111 BCMORMGNOONTNB-YFKPBYRVSA-N 157.169 0.779 0 1 ACAF C[C@@H]1CCO[C@H](O)CC(=O)C1 2356471483 QCDUTCAAYHTHQO-SVRRBLITSA-N 158.197 0.711 0 1 ACAF O=c1cccc2cn[nH]n12 2356283026 ABTCHQRQJUVJMX-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF Nc1conc2cncc1-2 2356284547 ICFGRZAJYMHRDJ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CC[S@](=O)C(=O)N(C)O 29480984 NPIJFOVAUPVWTH-SECBINFHSA-N 151.187 0.196 0 1 ACAF CN(C)CCC[C@@H](N)N=O 957676388 FVFQNYIPTHQBDL-LURJTMIESA-N 145.206 0.379 0 1 ACAF CCN1CCO[C@H](OC(C)=O)C1 2356284115 OAXLKDGLVBRHSN-MRVPVSSYSA-N 173.212 0.228 0 1 ACAF O=Cc1ccn2cn[nH]c12 2356284161 QDVCSKODKIDEIK-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF Oc1cc2nccc-2n[nH]1 2356436489 NGTUHZIXKGAKDJ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(=O)CC1=C[C@H](O)[C@H](C)OC1=O 2356631804 OSUVUWXVONVXOE-XPUUQOCRSA-N 184.191 0.198 0 1 ACAF Cn1ncc([C@H]2CN3CCC2CC3)n1 4631842 FXTISSQZXSNADM-VIFPVBQESA-N 192.266 0.624 0 1 ACAF O=[N+]([O-])C1=C[C@@H]2CNCC[C@H]2S1 29039143 IBFYOXPVWQVTQK-PHDIDXHHSA-N 186.236 0.829 0 1 ACAF O=C1[C@@H]2CNC[C@@H](C2)[C@H]2CCCCN12 135763047 JTEWAGIMBZUVTB-KXUCPTDWSA-N 194.278 0.607 0 1 ACAF O=C1O[C@@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 169350499 IYOCRSOAYQUGEF-DQUBFYRCSA-N 182.219 0.853 0 1 ACAF CC(=O)NC1([C@@H](N)N=O)CCCC1 957673085 OQGDINBOEKDECV-ZETCQYMHSA-N 185.227 0.487 0 1 ACAF Oc1cncc2cncn12 2356283058 CARCYDGJRYTJKK-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(=O)NC(CCC(=O)O)=C(O)O 69488595 WGIKFGBBSLBXGO-UHFFFAOYSA-N 189.167 0.272 0 1 ACAF endogenous,in-vitro COC(=O)C[C@@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23 263613297 ZCPMHACPPFBFPN-STYDHWKOSA-N 180.203 0.631 0 1 ACAF c1cnn(C23C4C5C6C4C2C6C53)c1 1856509 MPHFOXPZIDRBGV-UHFFFAOYSA-N 170.215 0.960 0 1 ACAF CC[C@@H](C)[C@@H](NC=N)C(=O)O 69488496 PHPGDDISHVJLPV-PHDIDXHHSA-N 158.201 0.682 0 1 ACAF endogenous,in-vitro COC(=O)[C@@H]1C[C@H]2C[C@H]1N(C)C2 253637673 JJISWFXKBUVDJO-XLPZGREQSA-N 169.224 0.500 0 1 ACAF Oc1ccc2n[nH]ncc1-2 2356283165 GYHJEMHAVCKGDI-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(C)[C@@H]1C=C[C@](C)(O)[C@@H](O)[C@H]1O 2356804481 XGHAQANKWRPDSO-XKNYDFJKSA-N 186.251 0.301 0 1 ACAF C1=CCN=C1 38190843 JZIBVTUXIVIFGC-UHFFFAOYSA-N 67.091 0.627 0 1 ACAF in-vitro COc1nn(-c2ccccc2)c(=O)o1 60186591 RBPWSXBBSLDLJS-UHFFFAOYSA-N 192.174 0.834 0 1 ACAF Cc1nnoc2ccnc1-2 2356283732 ZBVWFBOABZTFGR-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1ccc2cnonc1-2 2356284470 CDNKRQYRMXLFNW-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF COc1cc(O)cc2c1C(=O)NC2=O 2356797672 OGXSYNWDTTWUQO-UHFFFAOYSA-N 193.158 0.284 0 1 ACAF CN1[C@H]2CCC[C@]1(O)CC2 900491 BKWVNPXVPQOROM-YUMQZZPRSA-N 141.214 0.953 0 1 ACAF endogenous,in-man CN1O[C@H]2C[C@H]3CNC[C@H](C3)[C@H]2C1=O 49938457 AUAFGPAFUSEDMV-XSPKLOCKSA-N 196.250 0.004 0 1 ACAF C[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@]1(C)O 169348278 DZQCSLAJKGYOAF-AYHNYZOXSA-N 170.208 0.709 0 1 ACAF N=c1[nH]cc2nc(CC3CC3)nc-2[nH]1 587963691 QNIQVDGMMKIITE-UHFFFAOYSA-N 189.222 0.670 0 1 ACAF Nc1cc2cnnoc-2c1 2356409444 JOUKNTHZCBIJBG-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1coc2cnnc-2n1 2356513442 ZPDHZSBKZIYWDF-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CN1C=C(CC(=O)O)N(C)C1 2356835523 KSMWYQGAFJEYRG-UHFFFAOYSA-N 156.185 0.137 0 1 ACAF Cc1cc2nncoc-2n1 2356308168 WMPNQMBDZGKICP-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1nnn([C@]23CCCN(CC2)C3)n1 3791747 CNYPMMIFPKZDGI-SECBINFHSA-N 193.254 0.176 0 1 ACAF O=NC1CCNCC1 14658068 GYOBZYGGVLLHBK-UHFFFAOYSA-N 114.148 0.505 0 1 ACAF world C=Cc1[nH]c(=O)[nH]c(=O)c1Cl 27526105 KMARWSSNTYJKFA-UHFFFAOYSA-N 172.571 0.360 0 1 ACAF CC[C@H](O)OC[C@@H](C)O[C@@H](O)CC 113779402 SNAJJYBUNRAGEF-IWSPIJDZSA-N 192.255 0.865 0 1 ACAF OC1(CCc2ccccc2)NN1 238767475 UDEGTESTQDBVJQ-UHFFFAOYSA-N 164.208 0.373 0 1 ACAF c1nncc([C@H]2CN3CC[C@H]2C3)n1 29213405 OPLZTZYIERQHDT-YUMQZZPRSA-N 176.223 0.291 0 1 ACAF CC(=O)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]1N2 100815796 OPPJXHRIIJKDFH-CNUIFLNQSA-N 183.207 0.012 0 1 ACAF CN1[C@H]2CC[C@@H]1C[C@]1(CC(=O)NO1)C2 103069850 OLTNMVYPIGUZMI-DIYOJNKTSA-N 196.250 0.433 0 1 ACAF N[C@@H](N=O)[C@@H](O)c1ccccc1 957756647 FJANPNCWVNAHEC-YUMQZZPRSA-N 166.180 0.771 0 1 ACAF COC(=O)C1=C/C(=C\N=O)NC=C1 104009709 SHGJLSPEYVRBLA-FNORWQNLSA-N 180.163 0.811 0 3 ACAF NC/C=C1\NC(=O)c2ccccc2N1 957725175 QQOHNFDQYMMAPW-UITAMQMPSA-N 189.218 0.642 0 1 ACAF N=c1ccc2ccnon1-2 2356712697 KWEONJIZGQZGNW-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF CC[S@@](=O)C(=O)N(C)O 29480981 NPIJFOVAUPVWTH-VIFPVBQESA-N 151.187 0.196 0 1 ACAF COC1=NO[C@]2(C1)CN1CC[C@H]2C1 199516643 AFKYDASUCOJVBT-IONNQARKSA-N 182.223 0.441 0 1 ACAF C[n+]1c[nH]cc1-c1cccnc1 101004551 BWYNAQVMYILNCY-UHFFFAOYSA-O 160.200 0.901 0 1 ACAF CCC(=O)N1C[C@@H]2CNC[C@H](C2)C1 101689013 RPPABJHZNYUIDN-IUCAKERBSA-N 182.267 0.464 0 1 ACAF O=Cc1cn2cncc2[nH]1 2356283971 IYPZPEZITPABMN-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF N=c1onc2cc[nH]cc1-2 2356627392 GWNAAYUYJDOWNV-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF Cn1cc([C@@H]2CN3CCC2CC3)nn1 13453011 JPHGBTYFXLVZTG-SECBINFHSA-N 192.266 0.624 0 1 ACAF C[C@]1(c2ccccc2)NNC(=O)CO1 98082591 RGYSKVDHQNRVIX-JTQLQIEISA-N 192.218 0.510 0 1 ACAF Oc1[nH]ccc2cnnc1-2 2356383828 AQOICRNDYDYTQQ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[C@@H]1C[C@H](O)/C=C\[C@@H](O)/C=C/C(=O)O1 38866530 MKPZLFSGCUYQEY-GVILSMHZSA-N 198.218 0.156 0 1 ACAF O=Cc1ncn2[nH]ccc12 2356299490 IVVAYLCNHXNQOI-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF Oc1ccc2nc[nH]nc1-2 2356317776 RWEKSVQUZANMHS-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cn1cnc2c1C1=NCCN1C(=O)N2 13475221 VOPGWGQXLVOCPY-UHFFFAOYSA-N 191.194 0.028 0 1 ACAF O[C@@H]1C[C@@H]2N[C@@H]3CC[C@]23C1 2356356734 MZSJVSBUTLCTBR-OOJXKGFFSA-N 139.198 0.262 0 1 ACAF C[C@]1(O)CC[C@@H]2C3COC(OC3)[C@H]21 2356458230 IHLVXCQOQKQHDN-CVXLIIGASA-N 184.235 0.766 0 1 ACAF O=C1O[C@H]2C[C@H]3C[C@H]1C[C@](O)(C2)C3 141951755 IYOCRSOAYQUGEF-VEVYYDQMSA-N 182.219 0.853 0 3 ACAF in-vitro C[C@]12CC(=O)[C@H]3C[C@@H](O1)O[C@]2(O)C3 95099145 NGYMGVJOUWPPJW-URJBTRRKSA-N 184.191 0.189 0 1 ACAF biogenic,in-vitro CN1C[C@]2(CN3CCC2CC3)OC1=O 13834391 PCLJPJDFFBIZIP-SNVBAGLBSA-N 196.250 0.533 0 1 ACAF NC(=O)c1cc(F)cc2c1OCC2 169348792 HZBFYDISTFMZTO-UHFFFAOYSA-N 181.166 0.860 0 1 ACAF C[C@@H]1CC[C@H]2C(=N)NC(=N)N[C@@H]2C1 26499871 AUPBKMAUDTWWPQ-FSDSQADBSA-N 180.255 0.896 0 1 ACAF CCN1BC=CC=C1 198032079 CXNLOBXKEIGPFX-UHFFFAOYSA-N 106.965 0.701 0 1 ACAF in-vitro Oc1c[nH]nc2cncc1-2 2356380170 TYMFTNPYLQFFKL-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[S@](=O)C[C@H]1CCC(=S)N1 2356452455 QNEGQLWSWFSSBH-FWOIEVBISA-N 177.294 0.444 0 1 ACAF O=C1NCC=Nc2c(O)cccc21 27309183 MDXRRBUOHMUYCA-UHFFFAOYSA-N 176.175 0.838 0 1 ACAF CCCCN(C)C(=O)[C@@H]1CCOC1=O 73138350 GUMJCEGAPZSNQB-QMMMGPOBSA-N 199.250 0.808 0 1 ACAF CN1O[C@@H]2[C@@H]3CNC[C@H](C3)C[C@H]2C1=O 169344441 LVQNBWDTYYQZFM-BZNPZCIMSA-N 196.250 0.004 0 1 ACAF COC1=NO[C@@]2(C1)CN1CC[C@H]2C1 199516631 AFKYDASUCOJVBT-CBAPKCEASA-N 182.223 0.441 0 1 ACAF Nc1cncc2oncc12 2356343841 VLFLJVNCILNSEK-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CCONC(=N)Nc1ccccn1 299852998 CTWPDEUQNBCSJQ-UHFFFAOYSA-N 180.211 0.969 0 1 ACAF CC(=O)O[C@H]1C[C@H]2[C@@H](O)CC[C@H]1N2C 2356579535 AWNIWHJFGMITKE-KATARQTJSA-N 199.250 0.146 0 1 ACAF CCNc1nc2n(C)[nH]cc-2c(=O)n1 104348795 GRTRQCZIGWTKAI-UHFFFAOYSA-N 193.210 0.040 0 3 ACAF CC(=O)N1C[C@H]2C[C@H](CN(C)C2)C1 103243613 SHEHHGYDWAHSHH-AOOOYVTPSA-N 182.267 0.416 0 1 ACAF N=c1ccc2n[nH]cc2o1 2356673185 HVYSIWDWYADALC-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Oc1cnc2n[nH]ccc1-2 2356774150 RNEUZDKYURDVAG-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N=c1cc2ncccn2o1 2356284883 VFVNBRZHICNZBN-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF N=c1cc2[nH]ccoc-2n1 2356285018 ZFOAQFMOGWQLHR-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@]1(O)C=C[C@H]2CC[C@H]1[C@H]2O 263602237 MBCSIIFDOIVMMX-RYPBNFRJSA-N 154.209 0.694 0 1 ACAF COC/C=C/[C@H](OC)OC(C)=O 263614301 GAKZYUOVCHCSBU-WTSVBCDHSA-N 174.196 0.725 0 1 ACAF in-vitro CC(C)C1=CC=C(C(=O)O)[C@H](O)[C@@H]1O 896292 BUZNWVREDOAOGD-BDAKNGLRSA-N 198.218 0.315 0 1 ACAF in-vitro N[C@H](NO)c1ccc(F)c(F)c1 72284502 WDALMLWHHYZRMW-SSDOTTSWSA-N 174.150 0.901 0 1 ACAF On1cc2cccnc2n1 2356283037 AMTVXESWOLOBBG-UHFFFAOYSA-N 135.126 0.669 0 1 ACAF CC=CC=C(CO)[C@H](O)[C@H](C)O 2356688933 RRFNHQIEVWBAEI-IONNQARKSA-N 172.224 0.223 0 1 ACAF CC(=O)CN1C=CC(C)=C[C]1N 2356861037 DFCBNHRPRHHZHD-UHFFFAOYSA-N 165.216 0.799 0 1 ACAF C[C@H]1OC(=O)/C=C\[C@H](O)/C=C/[C@H]2O[C@@H]12 40424596 LTZSTGONUVZIKC-WBJWVMJDSA-N 196.202 0.172 0 1 ACAF NC[C@H](O)N[C@@H]1C=CCCCCC1 169330816 YUGSZDSFLQDKQA-ZJUUUORDSA-N 184.283 0.742 0 1 ACAF C[C@@]12O[C@@]3(O)[C@H]4[C@@H]1[C@H]1C[C@@H]4[C@@H]4[C@@H]1[C@@H]2[C@@H]43 195506665 PENAUTLHAQSFJP-XNKKUNEZSA-N 190.242 0.852 0 1 ACAF Cc1ccc2onnnc1-2 2356283080 CSYUZCPRSDGXOK-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Cc1ncc2oncc2n1 2356718258 PBOJWGGUPHLTSJ-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF OCC[C@@H](F)C(F)F 79475584 LRLQYFOGHIKNNZ-GSVOUGTGSA-N 128.093 0.972 0 1 ACAF CC(=N)[PH](O)(O)CCC(=O)O 169713110 TVHXBOGRJZYJAI-UHFFFAOYSA-N 181.128 0.023 0 1 ACAF C[C@@H](C[C@H](N)N=O)n1cccn1 957982795 QQNPUJXZXNJEHI-NKWVEPMBSA-N 168.200 0.885 0 1 ACAF CC(C)CN1CCN=C1N(C)C 36386679 MIWFJQFYRNIGPY-UHFFFAOYSA-N 169.272 0.876 0 3 ACAF CCCON[N+](=O)N(CC)CC 377841350 NYXALUFEKIWGSV-UHFFFAOYSA-N 176.240 0.868 0 1 ACAF N=Cc1cc2occn2n1 2356693139 ZJISFECONPJOCD-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF c1cc[n+]2cc[nH]c2c1 6567696 UTCSSFWDNNEEBH-UHFFFAOYSA-O 119.147 0.753 0 1 ACAF in-vitro Cc1noc([C@]2(C)CN3CC[C@H]2C3)n1 253637645 KCRQRKFNDXRLPR-WCBMZHEXSA-N 193.250 0.971 0 1 ACAF CO[C@H](C)[C@@H](N)N=O 957756866 WJGKGNVFQFQKMK-DMTCNVIQSA-N 118.136 0.073 0 1 ACAF C[C@@H]1CC(=O)C2(CCN(C)CC2)O1 13741215 SKCLWGBWALDLDE-MRVPVSSYSA-N 183.251 0.829 0 1 ACAF C[C@@H](C(=O)O)[C@@H]1OC(=O)C=C1Cl 59065024 RSNVEDJYENMOPT-CVYQJGLWSA-N 190.582 0.755 0 1 ACAF in-vitro Nc1cnc2cconc1-2 2356284460 BUSDAYUAVMIRGJ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF COC1=NO[C@@H]2[C@@H]3CC[C@@H](C[C@H]12)N3 100755107 TWPWKSHRHVIBOH-XAMCCFCMSA-N 182.223 0.486 0 1 ACAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1O)N2C 138444663 QIQNNBXHAYSQRY-MAUMQABQSA-N 199.250 0.003 0 1 ACAF COC1=C(C)C(=O)OC[C@@H]1[C@H](C)O 2356796453 NGFFCPDPQMXUHC-NKWVEPMBSA-N 186.207 0.461 0 1 ACAF COC(=O)[C@@H]1N=CSC[C@@]1(C)O 1626242 LPNVXPBPWVQIMS-CAHLUQPWSA-N 189.236 0.054 0 1 ACAF N[C@@H](C[C@H]1CCCCC(=O)N1)N=O 957718986 ICXFZNYVVMKDDH-RNFRBKRXSA-N 185.227 0.487 0 1 ACAF N[C@H](N=O)c1ccc[nH]1 957942117 RIOYROYDHOOSEK-RXMQYKEDSA-N 125.131 0.738 0 1 ACAF O=C1CC=Cn2ccnc21 958003430 WJDZFQDFWRGDDH-UHFFFAOYSA-N 134.138 0.940 0 1 ACAF N[C@H]1CC(c2ccncc2)=CNC1=O 29569829 MCWIKHLQIMKCPN-VIFPVBQESA-N 189.218 0.270 0 1 ACAF CC(C)C(NC(=O)[C@@H](C)N)=C(O)O 69486271 ZVWNHJMOEPHKDF-RXMQYKEDSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro CN1CCC[C@@H]([C@@H](N)N=O)C1 957692788 FQDXFIVUGGDZLP-RQJHMYQMSA-N 157.217 0.379 0 1 ACAF C[C@H](O[C@@H]1CCCCO1)[C@H](N)N=O 957756804 QGDJRWGJOYYUGY-XLPZGREQSA-N 188.227 0.969 0 1 ACAF NS(=O)(=O)[C@@H](F)c1ccccc1 141045122 IVNPOLZYCDPHNP-SSDOTTSWSA-N 189.211 0.943 0 1 ACAF N=c1ccc2[nH]oncc1=2 2356285019 ZGBFWRUUJLRKBD-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF N=c1nccc2occn12 2356320468 KBDVGYOTPOWYTE-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF N=c1cc2[nH]ccc2no1 2356504560 WDQRBLLBCGPPMA-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF N[C@H](N=O)c1cnn2cccnc12 958004446 AFOCRBKVZYWAEW-ZCFIWIBFSA-N 177.167 0.453 0 1 ACAF CC(=O)CC1=C[C@H](O)[C@@H](C)OC1=O 2356631803 OSUVUWXVONVXOE-SVRRBLITSA-N 184.191 0.198 0 1 ACAF Cc1ncc2nncc-2o1 2356632655 FZAQNQYJLWEMRW-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=c1cc2cn[nH][nH]c-2c1 2356283154 GVKBKTYVGDCXJI-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF CC(=CCO)[C@@H](O)CCC(C)(C)O 2356452921 HUGUOUHNCAOWKL-VIFPVBQESA-N 188.267 0.837 0 1 ACAF C[C@@H]1[C@@H]2C(=O)O[C@H]2C[C@]1(C)O 2356498359 SRAALVPFSJSJTL-LKXGYXEUSA-N 156.181 0.319 0 1 ACAF Oc1cnnc2cc[nH]c12 2356283069 CJFNXKQMFBUPHD-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF Nc1ccc([C@@H](N)N=O)cn1 957756762 NRJACMMVZZNVDN-LURJTMIESA-N 152.157 0.388 0 1 ACAF O=C(O)[C@@H]1C=C(c2ccncc2)NO1 958574801 IOIYRHLLIXHZIH-QMMMGPOBSA-N 192.174 0.411 0 1 ACAF NC(=O)C(O)=CC1=NCCC1 2356375777 HHIIEDKCAKFDBZ-UHFFFAOYSA-N 154.169 0.148 0 1 ACAF CC(=O)NC=C(O)O 69488598 QCJIYONGWMKFBE-UHFFFAOYSA-N 117.104 0.037 0 1 ACAF endogenous,in-vitro CC=CC1=C(Cl)[C@H](O)[C@H](O)[C@@H]1O 2356794642 LHSOEXGWGBGIQD-GJMOJQLCSA-N 190.626 0.152 0 1 ACAF CCC[C@H](C(=O)O)[C@@H]1CO1 23813519 FRPRBNBGALRIDU-WDSKDSINSA-N 144.170 0.886 0 1 ACAF O=C1O[C@@H]2C[C@@H]3C[C@@H]1C[C@](O)(C3)C2 100072738 IYOCRSOAYQUGEF-OKJYPTKPSA-N 182.219 0.853 0 1 ACAF in-vitro C[C@@H](O)C=CC(C)(C)O 2356744444 HSESFJVGCPCBFI-ZCFIWIBFSA-N 130.187 0.694 0 1 ACAF C=C[n+]1cc[nH]c1 5853223 OSSNTDFYBPYIEC-UHFFFAOYSA-O 95.125 0.403 0 1 ACAF in-vitro O=Cc1ccc2[nH]ncn12 2356284330 XJDQPXFOGOCENB-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF Cc1ncn([C@]23CCCN(CC2)C3)n1 3791744 CLWFPRVOBCWLCZ-SNVBAGLBSA-N 192.266 0.781 0 1 ACAF C[C@H]1C[C@H]1C(=O)N1C[C@H]2CNC[C@@H]2C1 96273329 HFIMLFRJUJSWHZ-SGIHWFKDSA-N 194.278 0.320 0 1 ACAF CC(C)O[C@H]1CCN[C@@H]1C(=O)O 98208464 KODCZDDLAIOJLZ-BQBZGAKWSA-N 173.212 0.227 0 1 ACAF in-vitro Cc1nccc2onnc12 2356283655 WJJLTGAXUTUWFO-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF NC/C(=C\c1ccoc1)C(=O)O 149690282 BTHFVYTYTDDKCZ-XVNBXDOJSA-N 167.164 0.706 0 1 ACAF N=c1ccc2o[nH]cnc1=2 2356283044 AZLWTGYCOJCVQR-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF N=Cc1coc2nccn12 2356283046 BEHHYIQNNNMGRH-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF O[C@]12C=C[C@@H]3CCO[C@@H](OC1)[C@H]32 2356506170 DUIFRYBBRGMHII-RYPBNFRJSA-N 168.192 0.296 0 1 ACAF C[C@@H]1C=CN[C@H]1C(=O)O 12504035 ZVJPMCWYCLEWPG-RFZPGFLSSA-N 127.143 0.193 0 1 ACAF in-vivo N=c1ncn2c3c1ncn3CC=CC2 27425822 CFQMVJIBUNZJCC-UHFFFAOYSA-N 187.206 0.282 0 1 ACAF OC(F)(F)CF 5112823 UWHSOAQTULYJLH-UHFFFAOYSA-N 100.039 0.541 0 1 ACAF Nc1coc2cnnc-2c1 2356284848 SQWVHOZYDANANK-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C=C(OP(=O)(O)O)C(=O)OCC 14653620 KOSVXHUKPODVCR-UHFFFAOYSA-N 196.095 0.173 0 1 ACAF O=P(O)(O)Cc1ccncn1 72107350 JFPOJFNCLXTSOD-UHFFFAOYSA-N 174.096 0.154 0 1 ACAF c1nncc2c1C[C@@H]1CC[C@@H]2N1 101213190 GKQBHVOWVYJYEA-CBAPKCEASA-N 161.208 0.826 0 1 ACAF COC(=O)c1cc([C@H](O)OC)co1 2356400443 ZLAUDCXSQKRXTA-SSDOTTSWSA-N 186.163 0.704 0 1 ACAF N=CNC(Cc1cnc[nH]1)=C(O)O 100389311 FMOAZFQBCSEOPV-UHFFFAOYSA-N 182.183 0.434 0 1 ACAF endogenous,in-vitro Cn1cnc2nncc-2c1S 101290883 GKXTVJWSNMLMGC-UHFFFAOYSA-N 166.209 0.604 0 1 ACAF O=Cc1ncc2cc[nH]n12 2356357201 QAQZVIIHMVDBKR-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF O=C1O[C@@H]2C=C3CO[C@@H]4OC=C1[C@H]2[C@H]34 2356705510 QZDGZPIXUGBYKB-IBCQBUCCSA-N 192.170 0.355 0 1 ACAF Cc1nc(C)n2c(=O)n(C)ncc12 29408389 HZNFFNLGWYRVKF-UHFFFAOYSA-N 178.195 0.045 0 1 ACAF CC(C)[C@@H]1C=C[C@](C)(O)[C@H](O)[C@H]1O 2356804480 XGHAQANKWRPDSO-QEYWKRMJSA-N 186.251 0.301 0 1 ACAF CN1O[C@@H]2[C@H](C[C@@H]3CNC[C@H]2C3)C1=O 49803837 LVQNBWDTYYQZFM-HXFLIBJXSA-N 196.250 0.004 0 1 ACAF CC(C)NC(=O)[C@H]1C[C@H]2NCC[C@@H]2O1 299842634 WIQBUFGPABDSRB-HRDYMLBCSA-N 198.266 0.030 0 1 ACAF C[C@H](O)Cc1nc2ccnc(O)c2[nH]1 586890473 JUJHKUQZTXAOJD-YFKPBYRVSA-N 193.206 0.587 0 1 ACAF N=c1ocnn2cccc12 2356551725 PHOKUVYLPJEBEH-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C[C@H](O)C=C(C=C[C@@H](C)O)CO 2356569326 KWETYTFGFLMCQO-SFYZADRCSA-N 172.224 0.223 0 1 ACAF CC1=CN[C](N)C=C1 2356814452 UTMGGLSHHKVDRI-UHFFFAOYSA-N 109.152 0.498 0 1 ACAF CN1[CH]C=CC(C(N)=O)=C1 2356871725 XSCIXONZQUICNU-UHFFFAOYSA-N 137.162 0.019 0 1 ACAF CCN1C(=O)C(C)=C(Cl)S1=O 45289963 KWXPAGNIWPNQJC-UHFFFAOYSA-N 193.655 0.983 0 1 ACAF Cc1ccc([C@@H](N)N=O)c(O)n1 957756898 ZMQNFKPLBMKEIG-LURJTMIESA-N 167.168 0.819 0 1 ACAF C[C@H]1Cc2occ(O)c2C(=O)[C@H]1O 2356725645 IZIUQTMGHIWCOB-NVNXEXLPSA-N 182.175 0.721 0 1 ACAF CN(C)C(=O)C1=CC[C@@H]2CC[C@H]1N2C 13519454 VGGDVVLFUCNPST-PSASIEDQSA-N 194.278 0.868 0 1 ACAF NCCCOc1ccc(CCN)cc1 27895594 TYAWHNFBSRSINB-UHFFFAOYSA-N 194.278 0.915 0 1 ACAF CNC(=O)NC(=N)NC1CCCCC1 70463272 AQHIJHIPSFYROC-UHFFFAOYSA-N 198.270 0.772 0 1 ACAF COC(=O)[C@@H]1[C@@H]2CCC[C@H]1NCC2 473114678 ORUCJLPDUIZTCS-IWSPIJDZSA-N 183.251 0.938 0 1 ACAF C=Cc1cc2onnn2c1 2356283190 HNCQWLFEYKQOLK-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CN1CC=C(n2nccn2)CC1 29546114 XQMQXLKQUVVGIA-UHFFFAOYSA-N 164.212 0.455 0 1 ACAF NCC[C@H](N)[C@H](N)Cc1ccccc1 238788526 PUQDKCCTNLDRFF-WDEREUQCSA-N 193.294 0.233 0 1 ACAF O=c1[nH]cnc2c(O)ccc(O)c12 96142448 YHVNRQSKIIVEIP-UHFFFAOYSA-N 178.147 0.334 0 1 ACAF CC=C[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O 2356388138 SXCIHQFSGVEIHK-IUCAKERBSA-N 196.202 0.976 0 1 ACAF C[C@H]1OC[C@@]2(CCCN(C)C2)O1 27552532 YFOHPCCSEFVEEJ-IUCAKERBSA-N 171.240 0.844 0 1 ACAF Cc1ncncc1-c1ccnc(N)n1 299850268 VYMGRLQOWKIDFW-UHFFFAOYSA-N 187.206 0.824 0 1 ACAF OCCc1nc2ccnc(O)c2[nH]1 586894523 KGGPUQIFWXBEKV-UHFFFAOYSA-N 179.179 0.198 0 1 ACAF CC(C)c1noc([C@H]2CN=CNC2)n1 13761752 HFLDFQPTMPEWII-UHFFFAOYSA-N 194.238 0.908 0 1 ACAF Cc1ocnc2nncc1-2 2356311652 KLWZTQVVNPNDPM-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H]1[C@@H]2C(=O)O[C@@H]2C[C@]1(C)O 169348279 SRAALVPFSJSJTL-NRFSWKIWSA-N 156.181 0.319 0 1 ACAF N=C1OC(=O)c2cccnc21 238737135 FQKQLHWMEQSCLL-UHFFFAOYSA-N 148.121 0.577 0 1 ACAF C[C@@H]1O[C@H]1c1nc2ccnc(N)c2[nH]1 586916810 FJUCJOVWAFCKAH-MHTLYPKNSA-N 190.206 1.000 0 1 ACAF N[C@@H](N=O)c1cccnc1O 957756819 RSOBTJOAYBLSEG-YFKPBYRVSA-N 153.141 0.511 0 1 ACAF Cc1nncc2oncc12 2356315245 HLFMDEZHGAIOGF-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF N=c1cc2cn[nH]c2co1 2356548887 IUSOEUKKZXNNRG-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Cc1cc(C)n(-c2ncncn2)n1 103189128 ATGXWWBLMHSRBT-UHFFFAOYSA-N 175.195 0.674 0 1 ACAF Cc1c(O)nc(CC(=O)O)c(C)c1O 584905103 AVBVBQSPVBVXPJ-UHFFFAOYSA-N 197.190 0.737 0 1 ACAF in-vitro O=Cn1ccn2ccnc12 2356316772 ODXIHUAJUNMCDI-UHFFFAOYSA-N 135.126 0.174 0 1 ACAF Oc1ncc2n[nH]ccc1-2 2356586406 YUQRJJVGXSHPFC-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC1=CC(=O)O[C@@H]2NN=C(C)[C@@H]12 84654079 ISQWYYJEJUMLOI-SFYZADRCSA-N 166.180 0.411 0 1 ACAF CN1CCC=C(C2=NO[C@@H](O)C2)C1 299866820 PMARAXKBYODQCO-SECBINFHSA-N 182.223 0.343 0 1 ACAF O=Cn1ncc2cccn21 2356283984 JKFHGIGMOBZERK-UHFFFAOYSA-N 135.126 0.174 0 1 ACAF CCN1[C@H](C(=O)O)N[C@@H]2CCCC[C@H]21 2356707340 RYBZJURXPZMHCI-IWSPIJDZSA-N 198.266 0.633 0 1 ACAF Oc1cnnn2cccc12 2356730550 QAXGPNVYHRRYMJ-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CSC1=C(CC(=O)O)N(C)CN1 2356824287 GUHBLFIEKZJPGI-UHFFFAOYSA-N 188.252 0.486 0 1 ACAF CC1=CC(=O)O[C@H]2NN=C(C)[C@@H]12 84654078 ISQWYYJEJUMLOI-HTQZYQBOSA-N 166.180 0.411 0 1 ACAF NC(=O)c1c(O)c2n(c1N)CSC2 957875756 FMMDUJKVCJTLQZ-UHFFFAOYSA-N 199.235 0.079 0 1 ACAF C=CC=C[C@@H](N)C(=O)O 2356555186 LAVTULVXLBWEBX-RXMQYKEDSA-N 127.143 0.141 0 1 ACAF C[C@H]1CC(=O)O[C@H](C)CC(=O)O1 15119720 WBZICFSZXZLMHT-OLQVQODUSA-N 172.180 0.644 0 1 ACAF CC(=O)c1cc(=O)c(O)c(C(C)=O)o1 33832438 LIVNCPMCQTZXRZ-UHFFFAOYSA-N 196.158 0.751 0 1 ACAF biogenic,in-vitro O=C1C[C@H]2SC=CN12 64624122 HHXMXAQDOUCLDN-RXMQYKEDSA-N 127.168 0.763 0 1 ACAF in-vitro CC[C@H](O)c1nc2c(N)ccnc2[nH]1 586901759 ZPWVVRPEVGEWHH-LURJTMIESA-N 192.222 0.984 0 1 ACAF O=Cn1[nH]cc2cncc1-2 2356311891 WFTWNOAUDCQWQX-UHFFFAOYSA-N 135.126 0.354 0 1 ACAF Nc1ccc([C@H](N)N=O)cc1 957756795 QAQOMSCGYBCHLI-SSDOTTSWSA-N 151.169 0.993 0 1 ACAF CC=C[C@H]1OC(=O)C=C[C@@H]1OC(C)=O 2356388136 SXCIHQFSGVEIHK-BDAKNGLRSA-N 196.202 0.976 0 1 ACAF CCN(N=O)[C@@H](C)OC 5650353 DCUKVUVLSDGDEZ-RXMQYKEDSA-N 132.163 0.982 0 1 ACAF in-vitro CC(C)(O)C=C=C=O 238757155 DNHVYDQYTKODMM-UHFFFAOYSA-N 112.128 0.300 0 1 ACAF C[C@@H]1OC[C@]2(CN3CC[C@H]2C3)O1 253636799 BKWTWVOXJHEHBQ-VGMNWLOBSA-N 169.224 0.454 0 1 ACAF Cn1nnc([C@@H]2CN3CCC2CC3)n1 13453034 RQWZTJYYIJPJNF-MRVPVSSYSA-N 193.254 0.019 0 1 ACAF CC(C)C[C@@H](N)[P@](=O)(O)[C@@H](C)N 28702311 LSHASHVSZQZFTC-BQBZGAKWSA-N 194.215 0.892 0 1 ACAF CCOC(=O)CN(C)C(=O)S 1857564540 XRKUAGHNYJFRBE-UHFFFAOYSA-N 177.225 0.531 0 1 ACAF C[C@H]1[C@H]2COC[C@@H]2C[C@H](N(C)C)[C@@H]1O 5359284 GIVAORVDGOGQSN-QUARPLMYSA-N 199.294 0.580 0 1 ACAF CC(=N)[PH](O)(O)C[C@H](C)C(=O)O 169713106 DZHKTVCWZAYPBJ-BYPYZUCNSA-N 195.155 0.269 0 1 ACAF O=c1[nH][nH]nc2cccc1-2 2356308655 MCIVRSXKIALFCX-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF CCC=C(C[C@@H](N)C(=O)O)C(=O)O 2356413306 WKTPEUFZYFCNLY-ZCFIWIBFSA-N 187.195 0.209 0 1 ACAF CC[C@H](C)C(NC(=O)CN)=C(O)O 69486923 BMDLGHOVLJDVSO-YFKPBYRVSA-N 188.227 0.393 0 1 ACAF endogenous,in-vitro CN1CNS(=O)(=O)c2ccccc21 28656115 LNJXLZUYZWGOLN-UHFFFAOYSA-N 198.247 0.372 0 1 ACAF COc1ccc2c(c1)[n+]([O-])c(C)n2O 40763991 HKOLZROTPZQVBJ-UHFFFAOYSA-N 194.190 0.829 0 1 ACAF CCC[C@H](N)N=O 144612877 NOWRJQDMRIGUMF-SCSAIBSYSA-N 102.137 0.838 0 1 ACAF CNC1=NC[C@@H](C(=O)O)CC1 299823882 ABKWRNOGFQFNRG-YFKPBYRVSA-N 156.185 0.099 0 1 ACAF Oc1cnc2cn[nH]cc1-2 2356311904 KKIDRSOGWYIYIZ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N=c1ccc2no[nH]c-2c1 2356567449 UIMHNCBHBDTBAE-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(C)C(=O)O[C@H]1CN(C)CCO1 2356648843 RAAWJSCIRLJCEG-QMMMGPOBSA-N 187.239 0.474 0 1 ACAF COC(=O)[C@]1(C)C=C(OC)C(=O)O1 14888084 NDCAFYIKPRDGGC-QMMMGPOBSA-N 186.163 0.005 0 1 ACAF CC1(C)CC[C@@H](O)N1[O] 137635894 CZKWVFPVOOTCDG-RXMQYKEDSA-N 130.167 0.525 0 1 ACAF OC[C@@H](O)c1cc2ccoc2cn1 1857586106 ZFOMONJNKXJXLA-MRVPVSSYSA-N 179.175 0.854 0 1 ACAF Nc1cncc2nocc12 2356305152 QEWMLYVQIKSZBB-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CCC=C(C[C@H](N)C(=O)O)C(=O)O 2356413305 WKTPEUFZYFCNLY-LURJTMIESA-N 187.195 0.209 0 1 ACAF CN1CCC=C(c2cnn(C)n2)C1 13739809 BOOLVSGWJUFBES-UHFFFAOYSA-N 178.239 0.534 0 1 ACAF C[C@@H]1CN1C[C@H](O)CC1CC1 40506108 AOCXIPTYJYSCKJ-QVSNTAFXSA-N 155.241 0.852 0 1 ACAF Cc1cc(=O)oc2c1[C@H](C)NN2 169727778 KCJNOBQNKLBVPK-YFKPBYRVSA-N 166.180 0.939 0 1 ACAF CC(C)CCN1N=NC(=O)[C@@H]1C(N)=O 1772646199 RCWNTKBPWDZWCV-LURJTMIESA-N 198.226 0.096 0 1 ACAF C/C=C1/NNC(=O)C(C(=O)O)=C1CC 958574810 LZLJWHGHZAGZMW-GQCTYLIASA-N 196.206 0.316 0 1 ACAF Cc1nonc2cncc1-2 2356283210 IDSDLJLDEKAGCZ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CCOC(=O)c1cc[n+](C)c(F)c1 29408861 DWUQCRVXZUUQJS-UHFFFAOYSA-N 184.190 0.827 0 1 ACAF CSCCC(NC=O)=C(O)O 69488762 GMANQKINJVQUMP-UHFFFAOYSA-N 177.225 0.771 0 1 ACAF endogenous,in-vitro CC(C)CCOC(=O)[C@H]1CN=CNC1 13761732 FDILGJLQGDWDCB-UHFFFAOYSA-N 198.266 0.823 0 1 ACAF C[C@H](C/C=C/C(=O)N(C)C)N(C)C 40891753 SZRDMKGSPWOQFL-BNICOGTQSA-N 184.283 0.971 0 1 ACAF CC1=CC(=O)N/C(=C\CCC(=O)O)N1 957718943 CRIIWEXUMWSXTD-CLTKARDFSA-N 196.206 0.316 0 1 ACAF N[C@@H](C[C@@H]1CCCCC(=O)N1)N=O 957718985 ICXFZNYVVMKDDH-NKWVEPMBSA-N 185.227 0.487 0 1 ACAF C=Cc1noc2cncn12 2356320092 FQPBLQJZKZHIHK-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF N=c1nc2occcc-2[nH]1 2356387855 JQMCXALPSHKGBU-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@H]1C(=O)[C@H]2[C@H]1CCN2C 2356705261 CPTSUAXATJUOHI-LYFYHCNISA-N 139.198 0.526 0 1 ACAF Cc1ncn(C23CCN(CC2)C3)n1 13725013 BVMUUGOTLNZAHH-UHFFFAOYSA-N 178.239 0.391 0 1 ACAF Nc1ccccc1[C@@H](N)N=O 957756777 OSEODLQHBXBGDE-ZETCQYMHSA-N 151.169 0.993 0 1 ACAF N=c1cnc2[nH]ccoc1=2 2356322118 YJMSXQUGBIZFDW-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF C[C@@H](c1cccc[n+]1[O-])C1OCCO1 26263663 NMSKZVKKLIBNQH-QMMMGPOBSA-N 195.218 0.796 0 1 ACAF CC(C)[C@H](NC=N)C(=O)O 69488549 BNUPSBDSLNASKZ-YFKPBYRVSA-N 144.174 0.292 0 1 ACAF endogenous,in-vitro N[C@@H](NO)c1ccc(F)c(F)c1 72284501 WDALMLWHHYZRMW-ZETCQYMHSA-N 174.150 0.901 0 1 ACAF CC(C)=C[C@@H]1OC(=O)C(=CCO)[C@H]1O 2356680839 WCBZDDLHCVJMJH-DTWKUNHWSA-N 198.218 0.158 0 1 ACAF CCC=C(C)[C@H](O)[C@H](C)C(N)=O 2356716375 KYKBHRVKONYRBO-YUMQZZPRSA-N 171.240 0.825 0 1 ACAF C[C@H]1CC2=NCCN2C1 169331448 HYXWOWKEJSLRDP-LURJTMIESA-N 124.187 0.740 0 1 ACAF Cc1ncc2noncc1-2 2356283591 URJSHZPSZIBVSV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC=C1C(=O)NC(=O)[C@@H]1C 2356616876 JLAQEZKQOIVCTK-SCSAIBSYSA-N 139.154 0.225 0 1 ACAF COc1ccc(-[n+]2noc(O)n2)cc1 3203364 WSJBMFKZONPDNB-UHFFFAOYSA-O 194.170 0.061 0 1 ACAF C[C@@H](N=O)C(=O)NCc1ccccn1 169687531 GFPJHAQSXJQAKA-SSDOTTSWSA-N 193.206 0.853 0 1 ACAF CC[C@H](O)C=CC(=O)O 2356716028 ZYIDCTGWYIVEER-YFKPBYRVSA-N 130.143 0.398 0 1 ACAF CC(C)(C)OC(=O)CP(=O)(O)O 1849690 KKAWRARRTNILEQ-UHFFFAOYSA-N 196.139 0.506 0 1 ACAF NC1=NC(c2cccnc2)=CS1=O 28712385 ATOXALZDIWRNMJ-UHFFFAOYSA-N 193.231 0.457 0 1 ACAF Cc1cc2nncc-2on1 2356283060 CEVAOPNFJHNLGP-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Nc1ccoc2nncc1-2 2356459755 XUAPJUBERSQAAQ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=NC=C1C=CN(CCO)C=C1 139439941 WMYQHVTWZVTWQX-UHFFFAOYSA-N 166.180 0.972 0 1 ACAF N=c1nccc2ccon12 2356283574 TYQQOMJRCYUCIX-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Oc1cc2nccnn2c1 2356665145 WDOVLGSHBHYGDI-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC1=N[C@H]2CCSC[C@@H]2C(=O)N1 28526546 MWNZUHRKNPCRKY-BQBZGAKWSA-N 184.264 0.656 0 1 ACAF CN(C)c1[nH]ccc2ncnc1-2 101496443 ZMHHUVUASDURLL-UHFFFAOYSA-N 162.196 0.976 0 1 ACAF C=CC(=O)N1CCC=CC1=O 205988353 AVUJJQLBUJPAMS-UHFFFAOYSA-N 151.165 0.488 0 1 ACAF C[C@H]1C[C@H](O)[C@H](O)/C=C/C=C\C(=O)O1 238761251 SAZJFRBQDIBJEF-NLCJYVHKSA-N 198.218 0.156 0 1 ACAF N[C@H](CC(=O)NC1CCCCC1)N=O 957673706 LUEMDLHLHDALEK-QMMMGPOBSA-N 199.254 0.877 0 1 ACAF C[C@]1(CO)[C@@H]2C=C(CO)CC[C@H]21 2356326445 WZQMMOCXUYDGPT-OPRDCNLKSA-N 168.236 0.944 0 1 ACAF Cc1nccc2nnoc12 2356599230 RJLBEDSFPWIYTP-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF O=C(C1CC1)N1C[C@@H]2CNC[C@@H](C2)C1 95572194 SKFPODQWUBSOEM-DTORHVGOSA-N 194.278 0.464 0 1 ACAF CS/C=C(\O)C(=O)O 103538756 VOKJWIQPUMADMU-IHWYPQMZSA-N 134.156 0.833 0 1 ACAF in-vitro Cc1nc([C@@H](N)N=O)no1 957756603 CSLSDTDLOLHIOF-VKHMYHEASA-N 142.118 0.102 0 1 ACAF O[C@@H]1C(Cl)=CC(Cl)=C[C@H]1O 59066831 BZVRFLQGRRHJBO-PHDIDXHHSA-N 181.018 0.967 0 1 ACAF in-vitro C1=Nc2[nH]cnc2C2=NCCN12 62611016 DFUOEJCUBHIKEH-UHFFFAOYSA-N 161.168 0.145 0 1 ACAF in-vitro COCN1C=CN(C)C1=CN=O 1857563366 YIIHPMSLLAVJGP-UHFFFAOYSA-N 169.184 0.874 0 1 ACAF N=c1ccoc2nccn12 2356323221 KCCAMNDEZJONDZ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(=CCO)[C@@H]1C[C@H](O)C(C)(C)O1 2356468571 IHHQHUMLWMNJGX-IUCAKERBSA-N 186.251 0.853 0 1 ACAF CC=C[C@@H](O)[C@@]1(C)C=CC(=O)O1 2356732979 MLJLIEUWBDRXLT-VXNVDRBHSA-N 168.192 0.795 0 1 ACAF CCC[C@@H](O)[C@H]1C(=O)OC[C@H]1C 5842631 LGIWBHBXTVSVNT-PRJMDXOYSA-N 172.224 0.957 0 1 ACAF in-vitro Cc1cncc2nonc12 2356283076 CRMOIMMDEDHDSJ-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF Cc1nnoc2nccc1-2 2356536727 RCQSVRYZHLZSSC-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=C(NC1=NNC2=CC=C[C@@H]21)C1CC1 40977297 RYUUEMRVNZONDM-ZETCQYMHSA-N 189.218 0.499 0 1 ACAF C[C@@H]1C(=O)CC2(CCN(C)CC2)C1=O 49760002 JXTGLFXHNVZNOH-MRVPVSSYSA-N 195.262 0.876 0 1 ACAF CC(C)[C@H](O)C(=O)[C@H](C)C(=O)O 58638477 KNLSYHPQBMSLLE-WDSKDSINSA-N 174.196 0.293 0 1 ACAF in-vitro CC1(C)N/C(=C/N=O)C=[N+]1[O-] 32307701 PWFVJHHVXZWRQY-HWKANZROSA-N 155.157 0.515 0 3 ACAF CSC(=O)[C@@H](C)OC(C)=O 95619431 BYXWIZRQYXPTSL-SCSAIBSYSA-N 162.210 0.828 0 1 ACAF endogenous,in-man CN(C)C[C@H]1[C@@H]2CC[C@H](C2)[C@H]1O 195429013 FTOJIFOWSQQBMX-DOLQZWNJSA-N 169.268 0.955 0 1 ACAF Cc1nc([C@H](N)N=O)no1 957756602 CSLSDTDLOLHIOF-GSVOUGTGSA-N 142.118 0.102 0 1 ACAF CO[C@H]1C[C@H](O)OC[C@@H]1NC(C)C 5963302 GSIBYRWDWAKORN-XHNCKOQMSA-N 189.255 0.107 0 1 ACAF in-vitro c1cncc(N2C[C@@H]3CNC[C@H]2C3)c1 28708854 ZLHFGGWPDZHAJF-GXSJLCMTSA-N 189.262 0.880 0 1 ACAF CNN1CCSC1=N 59948064 LRZPCIKDNSMCTH-UHFFFAOYSA-N 131.204 0.104 0 1 ACAF COC(=O)N1C[C@@H]2CNC[C@@H](C2)C1 96273337 MRSAIDFRTZWWBE-OCAPTIKFSA-N 184.239 0.294 0 1 ACAF N[C@H](N=O)C(F)(F)F 957614070 ZKFCIJKSHSHLHE-PVQJCKRUSA-N 128.053 0.600 0 1 ACAF N=Cc1ncc2ccon12 2356283351 LVNNATZAVWDSKN-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C[C@@H]1C[C@@H]2[C@H](O)CCC(=O)[C@@H]2C(=O)O1 2356608034 AOGHESGONXYZMW-JXOAFFINSA-N 198.218 0.278 0 1 ACAF C=CN(C)C(=O)O 4633182 RIKKDQCPYLBOND-UHFFFAOYSA-N 101.105 0.740 0 1 ACAF in-vitro C[C@@H]1CCC(=O)NCCCCC(=O)N1 5840539 MPKAZGOWSJJXAK-MRVPVSSYSA-N 198.266 0.571 0 1 ACAF NC(=O)c1csc2c1NCCC2=O 63539570 LCXGDFFDLBKSKV-UHFFFAOYSA-N 196.231 0.845 0 1 ACAF C[S@](=O)C[C@@H]1CCC(=S)N1 238784622 QNEGQLWSWFSSBH-RRAGMBSWSA-N 177.294 0.444 0 1 ACAF N=Cc1ccn2ocnc12 2356283324 LGXSJPLFXACEID-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF Cc1nnnc2cocc12 2356437195 KIPKBNVIEAXCDW-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF C[C@@H](O)Cn1cccc1C(=O)CO 2356791942 JDVCWRRQBZSONO-SSDOTTSWSA-N 183.207 0.044 0 1 ACAF CC[C@@H](C(N)=O)N(O)CC1CCC1 49111514 KFFJHWPUGCJEFI-QMMMGPOBSA-N 186.255 0.742 0 1 ACAF N/C(=C/C=C(/Cl)C(=O)O)C(=O)O 59211688 KNAXVHYDFDBJMN-ZPUQHVIOSA-N 191.570 0.121 0 1 ACAF in-vitro COC1=NO[C@@]2(CCCN(C)C2)C1 73156036 RWYCVBWQLSRTJX-VIFPVBQESA-N 184.239 0.831 0 1 ACAF O=COC1CC1 78520345 KTUDDNXAXXAXII-UHFFFAOYSA-N 86.090 0.322 0 1 ACAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1O)N2C 103657598 QIQNNBXHAYSQRY-RBXMUDONSA-N 199.250 0.003 0 1 ACAF NC(=S)[C@H]1CSCN1N=O 206585275 YKPQCUHSNPRXJF-GSVOUGTGSA-N 177.254 0.329 0 1 ACAF CN1c2ccccc2S[C@H]1NN 84842125 YLMXVEBRBCBVJS-QMMMGPOBSA-N 181.264 0.975 0 1 ACAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)S 101813896 IIZLNWRFIFLOOT-MVIOUDGNSA-N 198.243 0.966 0 1 ACAF CC(=O)NC(=S)Nc1ccncc1 103218987 RDYSSEIHCYVXAU-UHFFFAOYSA-N 195.247 0.915 0 1 ACAF C=C1Nc2ccccc2C(=O)N1N 136101169 PNEPWCRKIPORJJ-UHFFFAOYSA-N 175.191 0.899 0 1 ACAF N=c1cncc2occn12 2356283408 OTDOVMTVMFDDSW-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Nc1cnc2occnc1-2 2356375312 ZALPIBJNBJBPKF-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF O=C(CC(=O)C(=O)O)Cc1ccco1 40918111 HGYDCJNEHNITQX-UHFFFAOYSA-N 196.158 0.435 0 1 ACAF c1c2c(cc3c1OCO3)[C@@H]1N[C@H]1C2 101490290 BZOLTPZZQBMGIS-XVKPBYJWSA-N 175.187 0.984 0 1 ACAF C[C@@H]1C[C@H](O)/C=C/[C@@H](O)/C=C/C(=O)O1 169293059 MKPZLFSGCUYQEY-YCYYDITDSA-N 198.218 0.156 0 1 ACAF Cc1[nH]c(O)c(CC(=O)O)c1C(=O)O 957942121 RXDAFMPZVKZKMM-UHFFFAOYSA-N 199.162 0.354 0 1 ACAF Cc1cnc2cnonc1-2 2356697808 QYGDFFRGJKKHFV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H]1CCCCN1C[C@@H](N)N=O 957689020 BTCDQPKVHRXTQM-YUMQZZPRSA-N 171.244 0.912 0 1 ACAF O=C(O)CCCC(=O)CC(=O)O 33505684 IYNRULSFFKEOLT-UHFFFAOYSA-N 174.152 0.285 0 1 ACAF in-vitro CCOC(=O)/C=C/c1cn[nH]c(=O)c1 28825786 INRCXFQUVPGJBG-ONEGZZNKSA-N 194.190 0.346 0 1 ACAF CC1=C(Cl)[C@@H](CC(=O)O)OC1=O 85601730 KAKDQIHSFKUVOK-SCSAIBSYSA-N 190.582 0.899 0 1 ACAF in-vitro CC(C)=C[C@H]1OC(=O)C(=CCO)[C@@H]1O 2356680838 WCBZDDLHCVJMJH-BDAKNGLRSA-N 198.218 0.158 0 1 ACAF C[C@@H]1OC2(CCN(C)CC2)CN1C=O 5426 VFVSUGZERBIWSP-VIFPVBQESA-N 198.266 0.285 0 1 ACAF investigational CCC[C@@H](O)[C@@H]1C(=O)OC[C@H]1C 5842768 LGIWBHBXTVSVNT-BWZBUEFSSA-N 172.224 0.957 0 1 ACAF in-vitro Nc1ocnc2nccc1-2 2356284717 RNWJJRJLQMOSSZ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1nnc2ccnc-2o1 2356663060 RRDORQDZPHFBOP-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O[C@H]1C=C(Cl)C=C(Cl)[C@H]1O 59066835 BZVRFLQGRRHJBO-NTSWFWBYSA-N 181.018 0.967 0 1 ACAF in-vitro C=Cc1noc2ccnn12 2356664012 DHMMHLLTBIMIAN-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF C/C=C/OC(=O)[C@H]1CN=CNC1 13761748 ZLPVUISIXREHMY-NSCUHMNNSA-N 168.196 0.311 0 1 ACAF c1cnc(OCCN2CCCC2)nc1 26655745 BSELJMCQOOAGKV-UHFFFAOYSA-N 193.250 0.951 0 1 ACAF O=C1CCCC=N1 34286361 OXMKNUCRSLQWMI-UHFFFAOYSA-N 97.117 0.768 0 1 ACAF O=C1C=C(c2ccccc2)[S@@](=O)N1 1857545358 ACHAHAOAGDMQSL-CYBMUJFWSA-N 193.227 0.821 0 1 ACAF CC=C[C@@H](O)[C@@H]1C=CC(=O)O1 2356683376 SMKPKIFBQCUYGS-RQJHMYQMSA-N 154.165 0.405 0 1 ACAF Cn1cc(O)c(C#N)c1N 201735897 KOGUZVSSBLHGRQ-UHFFFAOYSA-N 137.142 0.185 0 1 ACAF Cc1ccn(CC[C@H](N)N=O)n1 957974752 NWSCASTUMHRCNH-SSDOTTSWSA-N 168.200 0.633 0 1 ACAF Cc1cc2connc-2n1 2356284870 UPGURTWHHZIUSF-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O[C@@H]1[C@@H]2C=CC=CC2=N[C@H]2CCCN21 2356360764 NQHAFBYFZXVNIZ-FBIMIBRVSA-N 190.246 0.924 0 1 ACAF C[C@H](O)[C@@H]1C=C[C@@H]([C@@H]2C=CC(=O)O2)O1 2356375113 QAZLKUZAURTWCN-JBDRJPRFSA-N 196.202 0.172 0 1 ACAF O=Cc1[nH]cc2nc[nH]c12 2356639800 DNUQVYQBPQRTLX-UHFFFAOYSA-N 135.126 0.704 0 1 ACAF CC(NC=O)=C(O)O 69488731 YRLSFCSEGRZHLD-UHFFFAOYSA-N 117.104 0.037 0 1 ACAF endogenous,in-vitro O=c1[nH]c2c3c(ccc2n1O)CCO3 95576088 CFZHBOBZIMSELS-UHFFFAOYSA-N 192.174 0.502 0 1 ACAF Nc1nonc1[C@H](N=O)N1CCCC1 169686629 IXYMBXGTRJEVSI-SSDOTTSWSA-N 197.198 0.513 0 1 ACAF C[C@@]1(O)CC[C@H]2C3COC(OC3)[C@H]21 238741320 IHLVXCQOQKQHDN-WSBRJUKGSA-N 184.235 0.766 0 1 ACAF On1nccc2cncc1-2 2356283721 YMUOKGMBCLRLDC-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF Cc1nc2cconc-2n1 2356736659 FIQSRVVCRZETEY-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CCC[C@@H]1CC(=O)N([C@H](C)C(N)=O)C1 34027534 SCGUKHNLKPVJGD-HTQZYQBOSA-N 198.266 0.509 0 1 ACAF C[C@@H](C/C=C/C(=O)N(C)C)N(C)C 40891752 SZRDMKGSPWOQFL-ORZBULNSSA-N 184.283 0.971 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2C[C@H](O)[C@H](C1)N2C 238742341 IQJHMKLTWPJIHO-KATARQTJSA-N 199.250 0.146 0 1 ACAF O=C1N[C@@H]2C=CC=CC[C@H]12 26274323 RVIFJBCICWXUDU-NKWVEPMBSA-N 135.166 0.617 0 1 ACAF O=C1N[C@H]2C=CC=CC[C@@H]12 26274338 RVIFJBCICWXUDU-RQJHMYQMSA-N 135.166 0.617 0 1 ACAF NC(N)=CC(=O)C1CCCCC1 33632108 NGXBWXJAGYHDMF-UHFFFAOYSA-N 168.240 0.895 0 1 ACAF COCc1cc(OC[C@@H]2CCN2)no1 95553175 DCPBGIZDLFBSSR-ZETCQYMHSA-N 198.222 0.562 0 1 ACAF c1cnc(OCCN2CCCC2)cn1 26655741 RLZCROCDZOWTQV-UHFFFAOYSA-N 193.250 0.951 0 1 ACAF C[C@@H]1O[C@H]1c1nc2cnncc2[nH]1 586917048 KHKKICPFBJFZCA-MHTLYPKNSA-N 176.179 0.813 0 1 ACAF Oc1ccc2cn[nH]nc1-2 2356283522 QJPRDMVJPLRHGA-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[C@@H]1C[C@@H]2C(=C(O)C=C[C@H]2O)C(=O)O1 2356705967 LILRKZYCRFCTHF-DSYKOEDSSA-N 196.202 0.681 0 1 ACAF CC=C[C@H](O)[C@]1(C)C=CC(=O)O1 2356732977 MLJLIEUWBDRXLT-CBAPKCEASA-N 168.192 0.795 0 1 ACAF O=[P@@]1(O)NCCCO1 26568788 IQSXDSBYSIVQTF-UHFFFAOYSA-N 137.075 0.097 0 1 ACAF Cc1nnnc2ccoc12 2356316902 AXYDCXZJJJHBRC-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF Oc1[nH]ncc2ccnc1-2 2356512758 CYKAHBFMHPAMGJ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF COCC[C@H](N)N=O 957756691 IKCQOQBGVBQHNM-SCSAIBSYSA-N 118.136 0.074 0 1 ACAF NC(=O)c1c(O)c2n(c1N)CCCC2 957999572 WQNZHABSYXBEKV-UHFFFAOYSA-N 195.222 0.211 0 1 ACAF CC(C)c1cc([C@H](O)CO)n(C)n1 1857582423 FWXJONXYZIWHBG-SECBINFHSA-N 184.239 0.569 0 1 ACAF NCNC(=O)c1ccc(Cl)cn1 1857650438 DFGPQDVBBDWLTG-UHFFFAOYSA-N 185.614 0.381 0 1 ACAF CC=CC(=O)O[C@H]1CN(C)CCO1 2356400210 SZJBOCFCHABSAJ-VIFPVBQESA-N 185.223 0.394 0 1 ACAF O=C(O)CN1[CH]C=CC(C(=O)O)=C1 2356854850 IDZOXPLKOYASMM-UHFFFAOYSA-N 182.155 0.073 0 1 ACAF Nc1ccc2nnocc1-2 2356284594 LDWWVCBYRRSRIE-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C[C@H]1CCC(=O)NCCCCC(=O)N1 1632590 MPKAZGOWSJJXAK-QMMMGPOBSA-N 198.266 0.571 0 1 ACAF C[C@H]1OC[C@@]2(CN3CC[C@H]2C3)O1 3806512 BKWTWVOXJHEHBQ-XHNCKOQMSA-N 169.224 0.454 0 1 ACAF Cc1nnn([C@@]23CCCN(CC2)C3)n1 13725025 CNYPMMIFPKZDGI-VIFPVBQESA-N 193.254 0.176 0 1 ACAF CN1CC[C@@H](CC(=O)CC(=O)O)C1 59066564 JVWWETLVTAAZCE-ZETCQYMHSA-N 185.223 0.372 0 1 ACAF in-vitro N=c1[nH]ccc2ncoc12 2356284652 OTZMXNFKVRVKPY-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CC(Cl)=CC[C@@H](N)C(=O)O 2356409159 AVAZRPNRSUVNKU-RXMQYKEDSA-N 163.604 0.931 0 1 ACAF N=Cc1cn2nccc2o1 2356283683 WZFGMVYMZZIWJJ-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF C=Cc1cc2nnon2c1 2356544598 VHILBLPKLWSUTB-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CC(=O)[C@H]1[C@H](O)C=CO[C@@H]1C 27188149 AUCAJUVKIIVQTO-BWZBUEFSSA-N 156.181 0.485 0 1 ACAF N=Cc1ccc2ncon12 2356308344 NIPOZNGAKJMKKD-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF COC(=O)C=CC[C@H](O)C[C@H](C)O 2356445433 BDDVHVHAPPZGRH-YUMQZZPRSA-N 188.223 0.238 0 1 ACAF CN1CCC2(CC1)OC(=O)N(C)C2=O 13832497 RQEQFQKXTSPEBQ-UHFFFAOYSA-N 198.222 0.059 0 1 ACAF CCn1oc2c(c1=O)CNCC2 95592534 VWFKZXZDTRPZSJ-UHFFFAOYSA-N 168.196 0.107 0 1 ACAF O=C1CC=Cn2c1nc(Cl)cc2=O 957584872 RMPUKXUEZKYZBN-UHFFFAOYSA-N 196.593 0.954 0 1 ACAF CC(C)c1[nH]c(N)c(C(N)=O)c1O 957942115 QDQLKTPYZIQVAK-UHFFFAOYSA-N 183.211 0.525 0 1 ACAF Nc1nocc2nccc1-2 2356646763 PCLIORJZGRJGMK-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Nc1nc(S)c2snnc2n1 36382848 JPLOOXJHKLQSKN-UHFFFAOYSA-N 185.237 0.352 0 1 ACAF Nc1cnc2noccc1-2 2356284660 PARXQAHULIUEKX-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCCCN1C[C@@H](C)[C@H](O)[C@H](O)C1 40741441 JKZOTXGKCQKAFC-BBBLOLIVSA-N 187.283 0.460 0 1 ACAF C[PH](O)(O)C1=CCNCC1 78647344 DPZFRUHVPLLIHQ-UHFFFAOYSA-N 163.157 0.058 0 1 ACAF C/C=C1/NNC(=O)C(CN)=C1CC 958574815 MDKFXBDBTRBOSK-XBXARRHUSA-N 181.239 0.190 0 1 ACAF C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@H](C)[C@H]12 2356326776 ZNLOKJLITCSYPQ-PLAGJLMLSA-N 184.235 0.955 0 1 ACAF CN1CCC[C@H]1COc1cncnc1 13652944 YNDCHCKPYHFVAW-VIFPVBQESA-N 193.250 0.950 0 1 ACAF CN1CCC(c2cc(=O)[nH]o2)CC1 169352398 RFORRJWTWBSVQH-UHFFFAOYSA-N 182.223 0.777 0 1 ACAF C[C@@H]1CC[C@]2(O)C3COC(OC3)[C@H]12 238764176 AYFKHTYBIXPONQ-ZMCZMHFHSA-N 184.235 0.766 0 1 ACAF N[C@@H](N=O)c1cccc(CO)c1 957756581 AWDJLYIDNQSHMY-QMMMGPOBSA-N 166.180 0.903 0 1 ACAF N[C@H](N=O)c1ccc(O)c(CO)c1 957756896 ZLPUANRUUWAKPQ-MRVPVSSYSA-N 182.179 0.608 0 1 ACAF O=Cc1[nH][nH]c2cncc1-2 2356283565 SHKZTLBGNUYNJU-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF CO[C@@H](N)Cc1ccc2c(c1)OCO2 27214182 AQUFNTXACVPXHN-SNVBAGLBSA-N 195.218 0.889 0 1 ACAF CC/C=C/C=C/OC[C@@H](O)CO 40845087 IOWZFEODXQZVRF-RPOIFPIJSA-N 172.224 0.836 0 1 ACAF C[C@@H]1NC(=S)N2CCCCN12 96921410 HSFBOUVNTYTRTA-ZCFIWIBFSA-N 171.269 0.533 0 1 ACAF N[C@@H](CC1=CCC=NC=C1)C(=O)O 584905162 UDFHRGHCEQBZDX-QMMMGPOBSA-N 180.207 0.703 0 1 ACAF in-vitro CC=CC[C@H](C)[C@H](O)[C@@H](N)C(=O)O 2356321477 RPALEGQGCGCFCX-RNJXMRFFSA-N 187.239 0.362 0 1 ACAF C[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC[C@]2(C)O 2356473589 KCIYXMDQXNFJBA-WHQQTDPMSA-N 184.235 0.957 0 1 ACAF C[C@@]1(CC(=O)O)C=C(Cl)C(=O)O1 13525629 BDTNFJWOCDMXJH-ZETCQYMHSA-N 190.582 0.899 0 1 ACAF in-vitro CN1NN(O)c2ncccc21 2356822829 GFZXPASAADPREN-UHFFFAOYSA-N 152.157 0.147 0 1 ACAF Cc1nc([C@H](C)N)n(CC(=O)O)c1O 12503007 GYCBVEGTLQBIBF-BYPYZUCNSA-N 199.210 0.001 0 1 ACAF in-vivo C[C@H]1OC[C@]2(CN3CC[C@H]2C3)O1 13781546 BKWTWVOXJHEHBQ-CIUDSAMLSA-N 169.224 0.454 0 1 ACAF CC[C@@H]1C(=O)N=C2SC=NN2C1=O 100774645 DRNFHFSUKRVEPD-SCSAIBSYSA-N 197.219 0.428 0 1 ACAF COC(=O)C=CC[C@@H](O)C[C@H](C)O 2356445431 BDDVHVHAPPZGRH-JGVFFNPUSA-N 188.223 0.238 0 1 ACAF C[C@H]1C=CC=NC1=O 39698367 XSMJPWQCLKZBIC-YFKPBYRVSA-N 109.128 0.790 0 1 ACAF N[C@@H]1C(=O)Cc2ccccc2C[C@@H]1O 96286132 ABTXYSYFJHLJCV-ONGXEEELSA-N 191.230 0.043 0 1 ACAF C[C@]1(CO)[C@@H]2CC=C(CO)[C@H]1C2 196504086 WTFPOMPASSTVDF-BBBLOLIVSA-N 168.236 0.944 0 1 ACAF N[C@H](Cc1cnccn1)N=O 957756870 WPOMAHBZUOQKMA-LURJTMIESA-N 152.157 0.070 0 1 ACAF Nc1cnc2ccnoc1-2 2356284902 WMPJYIXGKDZZHR-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCCCN(C)C(=O)[C@H]1CCOC1=O 73138351 GUMJCEGAPZSNQB-MRVPVSSYSA-N 199.250 0.808 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2C[C@H]1CN2C 95553017 QDLIBTCSVUNEMX-CIUDSAMLSA-N 169.224 0.642 0 1 ACAF c1cc2c(cn1)N1CCNC[C@H]1CC2 1857761288 NRPXQHDKDYSGEW-SNVBAGLBSA-N 189.262 0.806 0 1 ACAF CN(O)c1ccccn1 73169594 JRLVZQXOUBUPSW-UHFFFAOYSA-N 124.143 0.907 0 1 ACAF NC[C@@H](O)[C@@H]1C[C@@H]2CC[C@@H]1C2 169359378 QVFSOAGZAXKYPR-FNCVBFRFSA-N 155.241 0.742 0 1 ACAF C[C@@H]1CCO[C@@H](O)CC(=O)C1 238733008 QCDUTCAAYHTHQO-HTRCEHHLSA-N 158.197 0.711 0 1 ACAF N[C@H](N=O)c1cccc(CO)c1 957756580 AWDJLYIDNQSHMY-MRVPVSSYSA-N 166.180 0.903 0 1 ACAF Cn1cnc2ncnc-2c1S 100861957 TVSDAOAZYRNMMQ-UHFFFAOYSA-N 166.209 0.604 0 1 ACAF COc1nccc2nc(CCO)[nH]c12 586894536 KULCZEVTTWJRJT-UHFFFAOYSA-N 193.206 0.501 0 1 ACAF COC(=O)N1CC(=O)N=NC1=O 13460484 JDAVHOSCHVDIOR-UHFFFAOYSA-N 171.112 0.167 0 1 ACAF C[C@H]1OC[C@]2(CCCN(C)C2)O1 27552538 YFOHPCCSEFVEEJ-DTWKUNHWSA-N 171.240 0.844 0 1 ACAF Cc1cc(=O)n(C(=O)N(C)C)o1 39233945 TYLIWVDJYUYHJT-UHFFFAOYSA-N 170.168 0.279 0 1 ACAF Cc1nnc2nccoc1-2 2356381618 SQYRHEKIUJKTHN-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CSCC[C@@H](NC=N)C(=O)O 69488511 UYBULUTVXWWUPR-RXMQYKEDSA-N 176.241 0.389 0 1 ACAF endogenous,in-vitro CC(C)CC(=N)[PH](O)(O)[C@H](C)N 169719860 KTIMBAXPTXIUDF-ZCFIWIBFSA-N 194.215 0.879 0 1 ACAF OC[C@@H]1Nc2ccccc2C[C@H]1O 1772609612 WHTAEULEPNCARI-VHSXEESVSA-N 179.219 0.376 0 1 ACAF CN1CCOC1=S 14618911 CKJCBNKWSZIGSI-UHFFFAOYSA-N 117.173 0.233 0 1 ACAF C=C1C=C(C(=O)O)n2nccc2N1 958006910 DNLKLWVOIHYVHM-UHFFFAOYSA-N 177.163 0.748 0 1 ACAF CCC(=O)C[C@H]1OC(=O)C=C1OC 13366012 DBZLPCCISTZHHF-MRVPVSSYSA-N 184.191 0.811 0 1 ACAF C[C@@H]1OC(=O)C([C@H]2O[C@@H]2C)=C[C@H]1O 105234709 RCAULRNMJFUWRP-LAHCRNKXSA-N 184.191 0.006 0 1 ACAF Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12 653864158 PGCLUISHINNHMT-UHFFFAOYSA-N 195.153 0.059 0 1 ACAF COC(=O)[C@@H]1C[C@@H]2CN[C@@H]1C2 100238667 BQCQFRLCYCZHOD-RRKCRQDMSA-N 155.197 0.157 0 1 ACAF CC(C)(C)OC(=O)NC[C@@H](N)N=O 957675217 YIRGHPJGBHMAHV-YFKPBYRVSA-N 189.215 0.562 0 1 ACAF CC=CC=C[C@@H](O)C[C@H](O)CCO 2356382212 RDEMBVWNDISGTG-NXEZZACHSA-N 186.251 0.613 0 1 ACAF C[C@@H](O)COC[C@@H](C)OC[C@@H](C)O 2560498 LEQCJROTXBYLEU-IWSPIJDZSA-N 192.255 0.170 0 1 ACAF CNC(=O)O[C@@H]1CN2CC[C@@H]1C2 3951771 RMGQCZQEHAVQDV-RNFRBKRXSA-N 170.212 0.047 0 1 ACAF CNC(=O)[C@@]1(C)C=CCN1C(=O)OC 7992756 IPIMKXLTINLBGF-SECBINFHSA-N 198.222 0.129 0 1 ACAF N=C(N)Nc1ccc(CO)cc1 15555321 JAFHTIHHRCEJDS-UHFFFAOYSA-N 165.196 0.484 0 1 ACAF in-vivo CN1CN2CCCN3CCCC(=N1)[C@@H]32 19331800 VQYIJHJVYPQOST-JTQLQIEISA-N 194.282 0.373 0 1 ACAF CN1C=CC=C/C1=C/NO 103541787 YDWKOUCMHAMECR-SREVYHEPSA-N 138.170 0.822 0 1 ACAF in-vitro C=C1C=C(C)N2NC(=N)NC2=N1 958004496 FRJKANYXNIYLBQ-UHFFFAOYSA-N 163.184 0.118 0 1 ACAF N=c1cnc2c[nH]oc-2c1 2356283733 ZJGQQWMUVUJDEG-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF O=C(O)[C@@H]1C=C(c2cccnc2)NO1 201888019 BBSHUPJFGKFTSR-QMMMGPOBSA-N 192.174 0.411 0 1 ACAF OC[C@]1(O)OCC[C@H]2CCC=C21 211006727 QJCCWFCDQUIYBS-APPZFPTMSA-N 170.208 0.424 0 1 ACAF CC(C)C1=C2NC(N)=N[C@H]2C=CC=N1 45337376 LRLOXBPLQAPNIF-ZETCQYMHSA-N 190.250 0.781 0 1 ACAF C[C@]1(O)C=C[C@H]2CC[C@H]1[C@H]2O 263602239 MBCSIIFDOIVMMX-XGEHTFHBSA-N 154.209 0.694 0 1 ACAF Cc1ccc(N2C[C@@H]3C[C@@H]2CN3)cn1 100068327 MDWOWXOFKFFTAB-GXSJLCMTSA-N 189.262 0.941 0 1 ACAF CCCC[n+]1cc(CO)n(CCC)n1 1772581238 RYNNPQZNEYFNQX-UHFFFAOYSA-N 198.290 0.873 0 1 ACAF COC(=O)[C@H]1[C@H]2CCCN2C[C@@]1(C)O 6469367 LADVYSUMGRTFSZ-NQMVMOMDSA-N 199.250 0.005 0 1 ACAF endogenous,in-man CCO[C@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12 29411550 PWPOIJNVVZDGIH-KUIGQIJESA-N 198.218 0.699 0 1 ACAF CC1=C[C@@H]2[C@H]([C@@H](O)C1)[C@]2(C)CO 2356494990 AKYVUVFJKLYXJB-UTINFBMNSA-N 168.236 0.942 0 1 ACAF CCC1=C[C@](CC)(CN)ON1 958575151 XVOFJUWBGALXHG-MRVPVSSYSA-N 156.229 0.923 0 1 ACAF CN1[C@H]2CC[C@H]1[C@H](CO)C(=O)C2 299815706 PPBREZWGIJWQDY-FXQIFTODSA-N 169.224 0.031 0 1 ACAF N[C@@H](N=O)c1ccc[nH]1 957942118 RIOYROYDHOOSEK-YFKPBYRVSA-N 125.131 0.738 0 1 ACAF Cc1cncc2nnoc12 2356438275 YYTUSTMORYNNGT-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF NS(=O)(=O)[C@H](F)c1ccccc1 141045013 IVNPOLZYCDPHNP-ZETCQYMHSA-N 189.211 0.943 0 1 ACAF N[C@H](N=O)C1CCOCC1 957756715 JXURXSNDNVMZEC-ZCFIWIBFSA-N 144.174 0.464 0 1 ACAF CC=CSC[C@@H](N)C(=O)O 2356458221 HYGGRRPFVXHQQW-RXMQYKEDSA-N 161.226 0.665 0 1 ACAF On1nccc2ccnc1-2 2356780095 KVYKMLWXOBPTDT-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF Cc1cn(C2CCCC2)c(=O)[nH]c1=O 28711384 IQUQILIWXZCGRO-UHFFFAOYSA-N 194.234 0.960 0 1 ACAF N=c1cc2ncocc-2[nH]1 2356759623 HENAEFIFWPASMS-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CN1CCc2on(C)c(=O)c2CC1 11258 SQYHUFHKJCFSNM-UHFFFAOYSA-N 182.223 0.009 0 1 ACAF C[C@H](CO)[C@H]1CC[C@@](C)(O)[C@H](O)C1 86034564 JHIDFPUXRICDSW-UTINFBMNSA-N 188.267 0.527 0 1 ACAF in-man N=Cc1cn2ccnc2o1 2356283066 CINRNNBZQKDWIB-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC[C@@H](C)[C@H](N)C(=O)NC=C(O)O 100387046 OHUXEOJFWNAUNA-VDTYLAMSSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro O=[N+]([O-])O[C@H]1C[C@@H]2CC[C@@H]1[C@@H]2O 101340645 WRQQCUWBIYIPGE-ZTYPAOSTSA-N 173.168 0.354 0 1 ACAF Cn1nc(C2CC2)cc1[C@H](O)CO 1857577631 BWALSFRBQBBCHE-SECBINFHSA-N 182.223 0.323 0 1 ACAF O=Cc1c[nH]n2ccnc12 2356283417 PPDVBUAVJFYIQC-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF Nc1cnc2concc1-2 2356284822 RSLACEIDRAQYPX-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF C=Cc1cnc2cnon12 2356364218 QNOZTACENJAJND-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF Cc1cnc2nnocc1-2 2356479752 CHQZZYVCHRRGAB-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC1(C)CC(=O)O[C@@]2(C)C(=O)OC[C@@H]12 13410817 ZMZOWXXWRCOMBJ-QUBYGPBYSA-N 198.218 0.891 0 1 ACAF COc1nn(C(C)C)c(=O)o1 103287229 CKEJYGZDWCOCGQ-UHFFFAOYSA-N 158.157 0.426 0 1 ACAF N[C@@H](N=O)c1cnn2cccnc12 958004425 AFOCRBKVZYWAEW-LURJTMIESA-N 177.167 0.453 0 1 ACAF Cc1oncc2ncnc1-2 2356360882 QSFISMWYUUGIRK-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H]1C=C(CC(=O)[C@@H](C)O)C(=O)O1 2356717787 XFFVATGTKQPOOV-NTSWFWBYSA-N 184.191 0.198 0 1 ACAF c1nsc([C@H]2CN3CC[C@H]2C3)n1 26174021 DMEVOZWUDRGXOT-BQBZGAKWSA-N 181.264 0.957 0 1 ACAF C[C@@H]1O[C@H]1c1nc2cc(N)ncc2[nH]1 586917900 YDBLEMSOPOAGCE-RNHFCUEFSA-N 190.206 1.000 0 1 ACAF NNN1CCc2ccccc21 1857596983 ZHTPHABQHVVCKR-UHFFFAOYSA-N 149.197 0.427 0 1 ACAF N=c1ccoc2ccnn12 2356283094 DDBPPILTLUDWGW-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Nc1oncc2nccc1-2 2356284633 NSIHDLNKXSLUCS-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CCC12CN3CCN(CC(C3)[C@@H]1O)C2 19369043 NPDDLKZIGVJINF-YVNMAJEFSA-N 196.294 0.005 0 3 ACAF Cc1noc([C@H]2CN3CC[C@@H]2C3)n1 3775324 JRYHRRQEXVCFPV-SFYZADRCSA-N 179.223 0.797 0 1 ACAF C[C@H](O)[C@H]1C=C[C@@H]([C@@H]2CCC(=O)O2)O1 35904685 SJSGYYGIRSKXTM-KZVJFYERSA-N 198.218 0.396 0 1 ACAF C[P@@](=O)(O)[C@H]1C[C@@H](N)C1 101167870 RZAAKJPCLAJRDZ-URHBZAFASA-N 149.130 0.376 0 1 ACAF On1ccc2cncc-2n1 2356283147 GIXYAHHZMNDVDU-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF CN1[CH]C=CC(C(=O)O)=C1 2356815234 LGYASGAEVNLZSO-UHFFFAOYSA-N 138.146 0.618 0 1 ACAF CC=CC=C[C@H]1OC(=O)C=C[C@@H]1O 2356334859 OOQUCJPSNWQKFG-DTWKUNHWSA-N 180.203 0.961 0 1 ACAF C[C@H](O)[C@@H]1C=C[C@H]([C@H]2C=CC(=O)O2)O1 2356375115 QAZLKUZAURTWCN-RBXMUDONSA-N 196.202 0.172 0 1 ACAF CCOC(=O)C=CC[C@H](C)O 2356545778 ZVXVRZZECWGGIC-ZETCQYMHSA-N 158.197 0.877 0 1 ACAF O[C@H]1C=CC(Cl)=C(Cl)[C@H]1O 85592043 ZACSPPANHVXEEL-NJGYIYPDSA-N 181.018 0.967 0 1 ACAF in-vitro [18F]c1ncccc1OC[C@@H]1CCN1 100082464 GVOOYVOZPRROMP-GBSHIBCGSA-N 181.201 0.961 0 1 ACAF CN1O[C@@H]2[C@@H]3CNC[C@H](C3)C[C@@H]2C1=O 169344444 LVQNBWDTYYQZFM-RYPBNFRJSA-N 196.250 0.004 0 1 ACAF CC(C)c1cc([C@@H](O)CO)n(C)n1 1857582424 FWXJONXYZIWHBG-VIFPVBQESA-N 184.239 0.569 0 1 ACAF Cc1cnoc2cnnc1-2 2356499515 FUSNNZHZSFEPDU-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC1=C[C@@H]([C@@H]2COC(=O)[C@H]2C)OC1=O 85921330 BABJXHCBFYMVBG-RNJXMRFFSA-N 196.202 0.667 0 1 ACAF CNC(=O)OC[C@H]1C[C@@H]1N(C)C 473115246 QVBXPYTXSYFPBC-RQJHMYQMSA-N 172.228 0.293 0 1 ACAF N=c1ccc2nccn2o1 2356284724 ACBATPLPXFNSAB-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(NC(=O)CCC(=O)O)=C(O)O 69488784 FLJFZFWJKKDRDE-UHFFFAOYSA-N 189.167 0.272 0 1 ACAF endogenous,in-vitro O=COC[C@@H]1CC[C@H](C(=O)O)C1 72284386 ZYZZWEKAGAZCAC-RQJHMYQMSA-N 172.180 0.660 0 1 ACAF N[C@H]1Cc2ccccc2C[C@H](O)C1=O 101705705 FCBGYAWEDJSZGV-UWVGGRQHSA-N 191.230 0.043 0 1 ACAF O=C1CCCC(=O)N1c1ncccn1 221294418 ZVCYSGVBANVJMT-UHFFFAOYSA-N 191.190 0.520 0 1 ACAF C[C@@H]1COCCN1C(=S)S 299844595 JCRJWRXBHMKBDQ-RXMQYKEDSA-N 177.294 0.922 0 1 ACAF O=C(O)/C=C/C1(O)CCC1 1772651275 XBNPECZOCWCLLH-GORDUTHDSA-N 142.154 0.542 0 1 ACAF O=Cc1ccc2n[nH][nH]c1-2 2356283783 BCCKERYTCRLXNP-UHFFFAOYSA-N 135.126 0.655 0 1 ACAF O=C1C[C@@H]2C=C[C@@H](O)[C@@H](C1)C2 102938480 PEVQSKXVVDPQIT-ZXFLCMHBSA-N 152.193 0.903 0 1 ACAF C[C@]1(O)OCc2c(O)cccc2C1=O 2356539480 PKYBFGVAQQQADR-JTQLQIEISA-N 194.186 0.814 0 1 ACAF CC1=CC(N)=C2CCCN(C)[C]2N1 2356840842 QUBALPKHVUAKLI-UHFFFAOYSA-N 178.259 0.921 0 1 ACAF N[C@@H]1CC(c2ccncc2)=CNC1=O 29569827 MCWIKHLQIMKCPN-SECBINFHSA-N 189.218 0.270 0 1 ACAF C[C@@H]1[C@H]2OC[C@@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2 103071935 BYWPUNIXQZJWRS-RSMBCMNPSA-N 184.235 0.765 0 1 ACAF C[C@@H]1CC[C@H]2C(N)=NC(N)=N[C@H]2C1 253632726 AUPBKMAUDTWWPQ-QYNIQEEDSA-N 180.255 0.477 0 1 ACAF N[C@@H](N=O)C1CCNCC1 957719802 LKNINSSPPCSMQT-LURJTMIESA-N 143.190 0.037 0 1 ACAF Oc1ccnc2cncn12 2356503263 BJYHWVXJZWQYCK-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF CC(=O)OCCCC(=O)CCO 2356722339 DMZIZFTYGQIAMJ-UHFFFAOYSA-N 174.196 0.281 0 1 ACAF N=C(Cc1cnc[nH]1)C(=O)O 58627024 KOGKMQJSUUSGFN-UHFFFAOYSA-N 153.141 0.057 0 1 ACAF in-vitro NCCSC(=O)c1c[nH]cn1 98208180 DDMHSHFYEMTOPL-UHFFFAOYSA-N 171.225 0.242 0 1 ACAF in-vitro CC(C)CN1NC(C(=O)O)=CCC1=O 958527458 UNVLVPWIVABPTG-UHFFFAOYSA-N 198.222 0.348 0 1 ACAF c1cc(-c2nnc3n2CCC3)n[nH]1 4015234 ZNCPXDALMBIDGT-UHFFFAOYSA-N 175.195 0.614 0 3 ACAF O=C1Oc2cc(O)cc(O)c2C1=O 653799566 FZUFSVQWQCPKOI-UHFFFAOYSA-N 180.115 0.200 0 1 ACAF Oc1cc2ccnc-2n[nH]1 2356283249 JRXJWZHLHVCEET-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CO[C@@H]1C=C[C@H]2CC(=O)O[C@H]2O1 2356829673 JAZGQWJNJDFLTE-GEVIPFJHSA-N 170.164 0.435 0 1 ACAF CC(C)=CN[C@H](N)C=N 238756158 PIQOJRYKDAUYSO-LURJTMIESA-N 127.191 0.434 0 1 ACAF N[C@H](N=O)C1CCNCC1 957719803 LKNINSSPPCSMQT-ZCFIWIBFSA-N 143.190 0.037 0 1 ACAF O=C(O)[C@@H]1[C@H]2CCC[C@@H]1NCC2 1857627332 PMNGHOKWUMBSLB-BIIVOSGPSA-N 169.224 0.849 0 1 ACAF N=Cc1cnn2ccoc12 2356283075 CNVZBHCWKFFOTK-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF O=C1c2cc[nH]c2CC[C@@H]1O 2356700567 AYOUZDIFZXTTQH-ZETCQYMHSA-N 151.165 0.505 0 1 ACAF COC1=C(C)C(=O)OC[C@H]1[C@@H](C)O 2356796455 NGFFCPDPQMXUHC-RQJHMYQMSA-N 186.207 0.461 0 1 ACAF Cc1nnc2cncoc1-2 2356439980 JGOBDPMUOUWXPH-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC1=CC(N)=C[C](N(C)C)N1 2356842437 ZZHSPMBATCWLHW-UHFFFAOYSA-N 152.221 0.387 0 1 ACAF CC(C)C[C@@H](N)C(=O)NC=C(O)O 69487306 SBGOADGGRFXHHV-ZCFIWIBFSA-N 188.227 0.391 0 1 ACAF endogenous,in-vitro O=C1O[C@H]2C[C@@H]3C[C@H]1C[C@](O)(C3)C2 141951337 IYOCRSOAYQUGEF-AZQAYCESSA-N 182.219 0.853 0 1 ACAF N=c1ccc2cncn2o1 2356289606 HECWKNHJHCAUEU-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C/C(NO)=C(\CN(C)C)N=O 104029945 GBSOYLOMPSWMOJ-WAYWQWQTSA-N 159.189 0.525 0 3 ACAF O=C1O[C@@H]2C=C[C@H]1[C@@]1(CCOC1=O)C2 5600045 VGVLMHYNQBMKKH-BRDIYROLSA-N 194.186 0.421 0 1 ACAF Cc1ccoc1C(=O)[C@@H](O)C(C)(C)O 95910869 HUFFZUKDVXAGIW-SECBINFHSA-N 198.218 0.903 0 1 ACAF biogenic,in-vitro N=Cc1cnc2ccon12 2356283528 QJRNCRNIMZHENH-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF Nc1cnnc2ccoc12 2356761034 CIZXVXIEYOIGRQ-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF CCN1C(=O)N(CC)C1=O 29412147 BYVVCQVQZLFQOJ-UHFFFAOYSA-N 142.158 0.884 0 1 ACAF N[C@H]1Cc2ccccc2CC(=O)[C@H]1O 96286134 NMNJIGORYYMVHT-ONGXEEELSA-N 191.230 0.043 0 1 ACAF C=[S@](C)(=O)Nc1cccc(N)c1 168341804 TZIOVIIBDYQDLT-GFCCVEGCSA-N 184.264 0.942 0 1 ACAF N=c1cc2nc[nH]oc-2c1 2356318543 ACFLTZNLJZDPLS-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@]1(O)OCc2c(O)cccc2C1=O 2356539481 PKYBFGVAQQQADR-SNVBAGLBSA-N 194.186 0.814 0 1 ACAF C[C@@H](O)[C@H]1COC(=O)[C@@H]1C 139285659 WZGGLCJULKAURB-PBXRRBTRSA-N 144.170 0.176 0 1 ACAF C[C@H](C(=O)O)[C@@H]1C[C@H]1N 1857652635 MCWYKGGJUASALA-VAYJURFESA-N 129.159 0.054 0 1 ACAF N=c1occn2ccnc12 2356284437 ARNWIZOZNWMZAX-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CN(C)CCN1C=CN(C)/C1=C\N=O 209140331 FNVJSFQOBMVCRD-CMDGGOBGSA-N 196.254 0.832 0 1 ACAF N=c1o[nH]c2cnccc12 2356714949 NWXUXBLZXKTMOF-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF NC(=O)/C=C/c1c[nH]c2nccnc12 17041926 YSOUJGPFYLDVIC-OWOJBTEDSA-N 188.190 0.456 0 1 ACAF CC1(C)[C@@H]2CC[C@](O)(C2)[C@@H]1N 102966706 DQCUIXDKMKSSNT-BHNWBGBOSA-N 155.241 0.885 0 1 ACAF COC(=O)[C@@H]1C[C@@H]2C[C@@H]1N(C)C2 169329069 JJISWFXKBUVDJO-PRJMDXOYSA-N 169.224 0.500 0 1 ACAF CC1(C)[C@H]2CC[C@](N)(C2)[C@@H]1O 5963980 FJYZKZLDKQFDMZ-OOZYFLPDSA-N 155.241 0.885 0 1 ACAF C1OC[C@@]2(CN3CCC2CC3)O1 13454528 UFKMZGGTOQBHQL-SECBINFHSA-N 169.224 0.455 0 1 ACAF Cc1cc(O)c2nc[nH]c(=O)c2c1 96142449 KJCCFCHMPDHAQH-UHFFFAOYSA-N 176.175 0.937 0 1 ACAF CC(=O)C[C@@H]1C=C(C)C(=O)O1 653705349 WBKBGAAXKWHLHJ-ZETCQYMHSA-N 154.165 0.837 0 1 ACAF C[C@H](O)C(=O)c1ccc(CO)o1 2356846174 OKWLGXIQWNSQJM-YFKPBYRVSA-N 170.164 0.335 0 1 ACAF C[n+]1ccsc1 1726982 PIDRHKDECUFWTG-UHFFFAOYSA-N 100.166 0.573 0 1 ACAF in-vitro [O-][n+]1ccc(-c2ncon2)cc1 28240428 LYVIYPMCKPKXTQ-UHFFFAOYSA-N 163.136 0.370 0 1 ACAF CC1(C)O[C@H]2CCC(=O)[C@H]1O2 100842541 ULRXTALEWHTCCR-NKWVEPMBSA-N 156.181 0.869 0 1 ACAF Cc1nocc2ncnc1-2 2356284912 XEWBSMFSKKCGNQ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=O)[C@H]1[C@H](C)OC=C[C@H]1O 40709523 AUCAJUVKIIVQTO-RNJXMRFFSA-N 156.181 0.485 0 1 ACAF CC(=O)OCc1cc(=O)occ1O 144715945 ABVVAMNPGZCMOL-UHFFFAOYSA-N 184.147 0.409 0 1 ACAF C[C@H](O)[C@H](O)C=CC=C1C=CC(=O)O1 2356479231 IPDUSAIGZTXWBL-IONNQARKSA-N 196.202 0.281 0 1 ACAF CC[C@H]1C(=O)N=C2SC=NN2C1=O 100774647 DRNFHFSUKRVEPD-BYPYZUCNSA-N 197.219 0.428 0 1 ACAF C[C@@H]1O[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586916528 AFJWWTUORBWPNP-WVZVXSGGSA-N 191.194 0.177 0 1 ACAF COC(=O)n1cnc2c(N)ncnc21 2356789647 DOBOFKPZBGJXJI-UHFFFAOYSA-N 193.166 0.023 0 1 ACAF O[C@H]1O[C@@H]2O[C@@H]3C[C@H]4C[C@@H]3[C@@H]2[C@@H]14 197250932 HZSPPNGQCJIGRP-BGLKIOTKSA-N 168.192 0.332 0 1 ACAF O=[N+](NO)N1CCCCC1 377803795 FLKXHSXOHCBCOH-UHFFFAOYSA-N 146.170 0.060 0 1 ACAF CC(=O)N1CCO[C@]12N=NC(C)(C)O2 5855380 LFUUFLXYLWLFAW-QMMMGPOBSA-N 199.210 0.695 0 1 ACAF Cc1noc([C@@H]2C[C@@H]3CC[C@@H]2N3)n1 103589376 DCXSASGOFIVZCG-RNJXMRFFSA-N 179.223 0.986 0 1 ACAF in-vivo c1cncc(N2C[C@@H]3CN[C@H](C3)C2)c1 141684117 XVIQZJBHPINOMT-VHSXEESVSA-N 189.262 0.880 0 1 ACAF C=Cc1ncc2cnon12 2356398250 WUTVONLSQUMSKG-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF CCc1c(C)nc2[nH]ncn2c1=O 104289314 QRBROGWYHHYPMJ-UHFFFAOYSA-N 178.195 0.288 0 3 ACAF CS[C@H]1[C@H](C)O[C@@H](O)C[C@H]1O 6932852 PUECVJLJBFVUMI-WNJXEPBRSA-N 178.253 0.206 0 1 ACAF N[C@H]1[C@H]2[C@H]3[C@@H]4C[C@H]5[C@@H]3[C@@H]2[C@@H](O)[C@H]5[C@H]41 169290549 IMOPCBRWEUPLGQ-ZVDWIPETSA-N 177.247 0.062 0 1 ACAF O=[N+]([O-])C1=C[C@H]2CNCC[C@@H]2S1 29039142 IBFYOXPVWQVTQK-WDSKDSINSA-N 186.236 0.829 0 1 ACAF NC(=O)n1nc(-c2ccco2)nc1N 263620780 NBDYCQJTOKDLCM-UHFFFAOYSA-N 193.166 0.047 0 1 ACAF in-vitro O=c1cc[nH]c2cncn12 2356462487 TZZOICGKFJGWEP-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF N=c1cnc2coccn1-2 2356587157 AQCUUWZFPNCFGC-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF N[C@H](N=O)c1ccc(CO)c(CO)c1 957756904 ZRCBZQIKAJDWLR-SECBINFHSA-N 196.206 0.395 0 1 ACAF C[C@H]1OC(=O)/C=C/[C@H](O)/C=C/[C@H]2O[C@@H]12 169291978 LTZSTGONUVZIKC-CFRRSQIPSA-N 196.202 0.172 0 1 ACAF N=c1ccn2ncoc2c1 2356284488 DJEAVCSEZZCRPT-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C[C@H](O)[C@@H]1C=C[C@H]([C@@H]2C=CC(=O)O2)O1 2356375114 QAZLKUZAURTWCN-MAUMQABQSA-N 196.202 0.172 0 1 ACAF N[C@@H]1C=C(C(=O)O)CCC1 6761007 ZCGFCFMGAXXBTD-LURJTMIESA-N 141.170 0.509 0 1 ACAF in-vitro C[C@@H](O)Cc1nc2cnncc2[nH]1 586892580 RWKURHVQWKQRBN-RXMQYKEDSA-N 178.195 0.276 0 1 ACAF O=c1cnc2c[nH][nH]c-2c1 2356310753 IKSIMEBVOXLBBR-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF c1cc(-n2cnnc2)co1 2356283151 GSTKVADFNZYNCO-UHFFFAOYSA-N 135.126 0.860 0 1 ACAF Cc1ncoc2ncnc1-2 2356574832 PAGVMGZTFPPELF-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H](O)[C@H]1CN=C(N)N1CC(C)(C)C 12726834 WYTMTWPKDVLGSK-HTQZYQBOSA-N 199.298 0.412 0 3 ACAF CCc1cc(C(=O)O)cnc1N 299824017 FKBFOZVCECJZFJ-UHFFFAOYSA-N 166.180 0.924 0 1 ACAF CC[C@@H](O)OC[C@H](C)O[C@@H](O)CC 113779406 SNAJJYBUNRAGEF-XHNCKOQMSA-N 192.255 0.865 0 1 ACAF c1nsc([C@H]2CN3CC[C@@H]2C3)n1 26174018 DMEVOZWUDRGXOT-RQJHMYQMSA-N 181.264 0.957 0 1 ACAF CNCO[C@H](O)c1ccc(O)cc1 2356286273 GBBBJHCSNNEWLH-VIFPVBQESA-N 183.207 0.577 0 1 ACAF O=Cc1ccc2nc[nH]n12 2356313555 IZAFADHWYDRZDI-UHFFFAOYSA-N 135.126 0.475 0 1 ACAF CC=C[C@@H]1OC(=O)C[C@H](O)[C@H]1C 2356726727 UHQLZADFLWDALF-CSMHCCOUSA-N 170.208 0.875 0 1 ACAF COC(=O)[C@@H]1C[C@@H]2CCC[C@@H]1N2 100805485 UQNMBYYNYGZWBK-RNJXMRFFSA-N 169.224 0.690 0 1 ACAF CN1O[C@@H]2C[C@@H]3CNC[C@@H](C3)[C@@H]2C1=O 169301819 AUAFGPAFUSEDMV-BGZDPUMWSA-N 196.250 0.004 0 1 ACAF O[C@@]12C=C[C@H]3CCO[C@H](OC1)[C@H]32 238784890 DUIFRYBBRGMHII-MAUMQABQSA-N 168.192 0.296 0 1 ACAF C[C@]1(O)C=C[C@H]2CC[C@H]1[C@@H]2O 263602238 MBCSIIFDOIVMMX-XAVMHZPKSA-N 154.209 0.694 0 1 ACAF C/C=C\c1cc(=O)[nH]c(=O)[nH]1 27525683 NTVFCBKTBCRVOB-IHWYPQMZSA-N 152.153 0.096 0 1 ACAF CCCCc1cc(-c2nnn[nH]2)[nH]n1 28824290 QNAMAHPSRMVTQM-UHFFFAOYSA-N 192.226 0.932 0 1 ACAF CCCCN1C(=O)[C@@H]2COC[C@@H]2C1=O 49053267 NSWMKHWRMAENCV-OCAPTIKFSA-N 197.234 0.418 0 1 ACAF Cc1conc2ncnc1-2 2356767161 RIQFHOWNOPYRDA-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC[C@@H](C)[C@H](C)[C@@H](O)CN 28222947 ZGBXENYCJBQTCS-CSMHCCOUSA-N 145.246 0.988 0 1 ACAF N#CN1[C@@H]2CC[C@@H]1CC(=O)C2 102940604 ABNFNHUEWPDNCU-RNFRBKRXSA-N 150.181 0.663 0 1 ACAF Nc1ccc2[nH]cc[n+]2c1 206488858 FBEUDMIHYYXAJG-UHFFFAOYSA-O 134.162 0.336 0 1 ACAF Cc1cc2oncnc-2n1 2356283116 DOYTZZNJDMLGAT-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC=CC1=C(Cl)[C@H](O)[C@@H](O)[C@H]1O 2356794640 LHSOEXGWGBGIQD-FXQIFTODSA-N 190.626 0.152 0 1 ACAF Nc1nccc2cnoc12 2356604553 ZMZFQCMZBLGATQ-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF N[C@H]1C=C(C(=O)O)CCC1 6761019 ZCGFCFMGAXXBTD-ZCFIWIBFSA-N 141.170 0.509 0 1 ACAF in-vitro CN1O[C@@]2(CC1=O)C[C@@H]1CC[C@H](C2)N1 101551379 UXKQUHLBCZAYPR-DIYOJNKTSA-N 196.250 0.433 0 1 ACAF Cc1nc2cnocc-2n1 2356284591 LBWSABFCWJNRBZ-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CC(=O)CC1=C[C@@H]([C@@H](C)O)OC1=O 2356691098 XMQWHCLRSSKUPV-SVRRBLITSA-N 184.191 0.198 0 1 ACAF C=CC=C[C@H](O)[C@@H](C)O 2356791296 GNWBKRGDJREVRW-RQJHMYQMSA-N 128.171 0.470 0 1 ACAF COc1ccn2c1[C@@H](O)CC2 6019361 UXZVEQHBBVIUCC-LURJTMIESA-N 153.181 0.934 0 1 ACAF biogenic,in-vitro C=C(/C=C(/O)C(=O)O)C(=O)O 13539559 IPWNMCXZUUQQTP-DUXPYHPUSA-N 158.109 0.154 0 1 ACAF in-vitro O=C1O[C@H](CO)Cc2cccc(O)c21 2356691942 BVWCZKFEARXFOE-ZETCQYMHSA-N 194.186 0.466 0 1 ACAF Cc1ccoc1C(=O)[C@H](O)C(C)(C)O 2356775089 HUFFZUKDVXAGIW-VIFPVBQESA-N 198.218 0.903 0 1 ACAF CNC(=O)[C@]1(C)C=CCN1C(=O)OC 7992757 IPIMKXLTINLBGF-VIFPVBQESA-N 198.222 0.129 0 1 ACAF O=C(O)/C(O)=C/C=C/CO 263621304 YRYDCWGBHNTXLE-WFTYEQLWSA-N 144.126 0.061 0 1 ACAF in-vitro CC(=O)OCC=C(C)CO 2356575674 WSBIBTVBOUYRGA-UHFFFAOYSA-N 144.170 0.488 0 1 ACAF C[n+]1ccnn1-c1ccccc1 79553016 XWNIIYGLPZMHMS-UHFFFAOYSA-N 160.200 0.697 0 1 ACAF O=c1cccc2n1C[C@]13CNC[C@]21C3 101445926 BCKYGOTUAXRCJM-WDEREUQCSA-N 188.230 0.093 0 1 ACAF N=c1o[nH]c2cccnc12 2356316719 KLWOLAOZLRYYKV-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF C[C@H]1C(=O)OC[C@H]2[C@@H]1CC[C@@]2(C)O 95573509 KCIYXMDQXNFJBA-BDNRQGISSA-N 184.235 0.957 0 1 ACAF N=c1ccc2nc[nH]oc1=2 2356283613 VLKZQCDBINGLTA-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF N=c1ccn2nccc2o1 2356287024 BVOGNUFIAIYHIO-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C[C@@H]1[C@H](O)OC[C@@H]2[C@H]1CC[C@]2(C)O 2356841366 NHQQVUQIBNRSHE-OEZYJKACSA-N 186.251 0.748 0 1 ACAF Nc1ccc([C@H](N)N=O)cn1 957756763 NRJACMMVZZNVDN-ZCFIWIBFSA-N 152.157 0.388 0 1 ACAF Nc1ccc([C@@H](N)N=O)cc1 957756796 QAQOMSCGYBCHLI-ZETCQYMHSA-N 151.169 0.993 0 1 ACAF C/C=C1\NNC(=O)C(C(=O)O)=C1CC 958574811 LZLJWHGHZAGZMW-XQRVVYSFSA-N 196.206 0.316 0 1 ACAF CC(C)Nc1nc2nonc2[nH]c1=O 1911581508 DUTRHEZXSHSXHC-UHFFFAOYSA-N 195.182 0.126 0 1 ACAF O=S(=O)(O)CCN1[CH]C=CC=C1 2356851546 YBZHOECRANRIQI-UHFFFAOYSA-N 188.228 0.421 0 1 ACAF C[C@H](N)CCCNCCCN 95578775 WBPWRRKPNVCJJL-QMMMGPOBSA-N 159.277 0.052 0 1 ACAF NC1=CC[C@H](C(=O)O)C=C1 100818390 KPIGAUGIHGRSAF-RXMQYKEDSA-N 139.154 0.490 0 1 ACAF C=[S@](C)(O)=NCC(N)=S 957902456 CLPPQEPOPACXIV-SECBINFHSA-N 166.271 0.145 0 1 ACAF Cc1ccc(NC(=N)NCCO)nc1 299853030 DJSJGNSOMVFVLJ-UHFFFAOYSA-N 194.238 0.319 0 1 ACAF Oc1c[nH]cc2ncnc1-2 2356765373 NPTNBRMDCCOECY-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF Cc1c(O)c(C(=O)O)cc[n+]1C 95588656 LWFUPAYHCIQYRM-UHFFFAOYSA-O 168.172 0.223 0 1 ACAF CCCC[PH](O)(O)C(=O)CCN 169713860 GAQCBBLDWZIVPR-UHFFFAOYSA-N 195.199 0.226 0 1 ACAF O=NC1=C(N=O)C2=C(CC1)NON2 104031473 GBLMQFUFYUZNHH-UHFFFAOYSA-N 182.139 0.776 0 3 ACAF C[C@@H]1O[C@@]2(CC1=O)CN1CCC2CC1 13741209 ZDLFRSLLLNNFMI-KWQFWETISA-N 195.262 0.829 0 1 ACAF NCCS[C@@H]1C[C@H]2CC(=O)N2C1 263614893 XUDBEWBIFKREBQ-NKWVEPMBSA-N 186.280 0.052 0 1 ACAF in-vitro C[C@@H]1OCC2=C(CCOC2=O)[C@@H]1CO 1857590679 UTAJBEXGCXWGOE-POYBYMJQSA-N 198.218 0.257 0 1 ACAF Oc1cnc2cncc-2[nH]1 2356283395 NYCKGYAGFVNMRZ-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CCC[C@H](O)[C@H]1C(=O)OC[C@H]1C 5839289 LGIWBHBXTVSVNT-CSMHCCOUSA-N 172.224 0.957 0 1 ACAF in-vitro CC1(C)O[C@@H]2CCC(=O)[C@@H]1O2 100842543 ULRXTALEWHTCCR-RQJHMYQMSA-N 156.181 0.869 0 1 ACAF CC1(C)O[C@@H]2C[C@@H]1C[C@@H](O)[C@@]2(C)O 104085030 FYDMJMQODKAZAD-OKJYPTKPSA-N 186.251 0.686 0 1 ACAF O=C1[C@H]2CC[C@H]3[C@@H]2C[C@@H](C(=O)O)[C@@H]13 195524511 DJXDALFGIUAWMQ-ZXVYDBTHSA-N 180.203 0.932 0 1 ACAF Cc1cc2nncnc2o1 2356746290 KKJJFOHUEFUNMV-UHFFFAOYSA-N 135.126 0.926 0 1 ACAF NCCC[N+]1=CCCC1 59065673 IWGWVCORJJKREY-UHFFFAOYSA-N 127.211 0.212 0 1 ACAF in-vitro Nc1ccc([C@@H](N)N=O)cc1N 957756609 CZXIKEUOFQWWID-ZETCQYMHSA-N 166.184 0.575 0 1 ACAF COC1=NO[C@H]2[C@@H]3CC[C@@H](C[C@@H]12)N3 100755109 TWPWKSHRHVIBOH-FKSUSPILSA-N 182.223 0.486 0 1 ACAF CC(=O)C[C@@H]1OC(=O)C=C1C 653762991 VETUPDBWDZGXTQ-ZETCQYMHSA-N 154.165 0.837 0 1 ACAF Oc1cncc2c[nH]nc12 2356777217 PKVYQNUDOZIPLC-UHFFFAOYSA-N 135.126 0.664 0 1 ACAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1N(C)C2 100647412 RUJWXIZWLKRTGN-XHNCKOQMSA-N 169.224 0.642 0 1 ACAF CC[C@@H](O)C[Sn] 195797799 AZRQSBMWRRFOAT-WCCKRBBISA-N 191.826 0.344 0 1 ACAF in-vitro Oc1ccc2nncc-2[nH]1 2356292834 JKKJDNFLMRLCBR-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF COC(=O)C=C(C)NC(C)=O 2356310795 LZHSHKSQRPIMMV-UHFFFAOYSA-N 157.169 0.199 0 1 ACAF CC(=O)N[C@@H]1C(=O)C[C@@H](C)[C@H]1C 2356362429 FTIHWRSCXOUYHV-KCRUCZTKSA-N 169.224 0.736 0 1 ACAF NC(=S)NC/C=C/Cl 5500579 NUMFQAGXOMNDNB-OWOJBTEDSA-N 150.634 0.572 0 1 ACAF CCc1nn(O)cc1CN 95595853 ARQMDSGPKJNMDQ-UHFFFAOYSA-N 141.174 0.142 0 1 ACAF c1conn1 96330899 WCPAKWJPBJAGKN-UHFFFAOYSA-N 70.051 0.070 0 1 ACAF CCC(=S)[PH](O)(O)O 169723810 SJAHWBMFNPYFHU-UHFFFAOYSA-N 156.143 0.196 0 1 ACAF OCC1=CC[C@H]2CCO[C@@]12CO 2356333133 NRDLACVHWVNTTO-IONNQARKSA-N 170.208 0.076 0 1 ACAF N=c1cccc2[nH]onc1-2 2356311793 QDCYYTXYTITFLQ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(=O)NC(Cc1cnc[nH]1)=C(O)O 69488599 XDRNOONALRPQTA-UHFFFAOYSA-N 197.194 0.373 0 1 ACAF endogenous,in-vitro N=Cc1non2cccc12 2356664163 KTUQLUYETFCSHU-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC=C[C@H](O)[C@@H]1CCC(=O)O1 2356620882 HSLUVDZLTGWSDM-BQBZGAKWSA-N 156.181 0.629 0 1 ACAF C[C@@H]1CSC(=O)[C@@H]2CCCN2C1=O 27886707 JVPVQBQELZYSHH-RQJHMYQMSA-N 199.275 0.887 0 1 ACAF CC(=O)OCCC(C)=CC(=O)O 2356737499 WRWUZZKIEIMUGX-UHFFFAOYSA-N 172.180 0.971 0 1 ACAF CCN(N=O)[C@H](C)OC 5650359 DCUKVUVLSDGDEZ-YFKPBYRVSA-N 132.163 0.982 0 1 ACAF in-vitro C[C@]1(O)CC[C@@H]2CC(=O)OC[C@@H]21 13372540 QYXMXBCIBKZHQR-FJXKBIBVSA-N 170.208 0.711 0 1 ACAF C[C@@H]1CCc2c1n[nH]c2-c1nnn[nH]1 40380060 IDGNMJJLWFSPRS-SCSAIBSYSA-N 190.210 0.640 0 1 ACAF CCC1=C[C@@](C)(CN)ON1 958574797 HTKLQCQGYXLRMK-ZETCQYMHSA-N 142.202 0.533 0 1 ACAF OCC[C@H](F)C(F)F 79475579 LRLQYFOGHIKNNZ-VKHMYHEASA-N 128.093 0.972 0 1 ACAF COC1=NO[C@H]2[C@@H]3CC[C@@H](C[C@H]12)N3 100755106 TWPWKSHRHVIBOH-DKXJUACHSA-N 182.223 0.486 0 1 ACAF Oc1n[nH]c2cccc-2n1 2356283414 PIUHVYNWDVAIIV-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF N[C]1C(N)=CNc2ccccc21 2356858650 DEMUACJNJZXSES-UHFFFAOYSA-N 160.200 0.751 0 1 ACAF OC[C@H]1CN1Cc1ccccc1 33852035 DPBAAKVXOTVUJT-NFJWQWPMSA-N 163.220 0.863 0 1 ACAF O=c1cn[nH]c2cccn12 2356283129 DVLYYONHRFLKMW-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF Cc1coc2nnnc-2c1 2356283399 OIMVZHBEIONIEP-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H](O)C(=O)c1cc(O)cc(O)c1 2356323134 ITMHWYKSFAXVLQ-YFKPBYRVSA-N 182.175 0.661 0 1 ACAF N=c1nc2ccccn2o1 2356770212 AJNTXQCUGNTRLZ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC1(C)O[C@@H]2C[C@H]1C[C@H](O)[C@@]2(C)O 193428 FYDMJMQODKAZAD-IBCQBUCCSA-N 186.251 0.686 0 1 ACAF Cn1cc(-c2c[nH]c(=O)c(N)c2)cn1 230838197 ZGGRJKLRPVNTDT-UHFFFAOYSA-N 190.206 0.358 0 1 ACAF in-vitro CC1=C(CO)C(C)(C)C[C@H](O)[C@@H]1O 1911573184 FUSJEGYEGSAXPZ-DTWKUNHWSA-N 186.251 0.447 0 1 ACAF CC(=O)Nc1nonc1-c1ncon1 32117066 GBSCZQBITNJGNF-UHFFFAOYSA-N 195.138 0.078 0 1 ACAF CC(=O)O[C@@H]1OC[C@@H](C(C)=O)[C@H]1C 103200605 GHQKPYDTGPURDU-CGMLFGJQSA-N 186.207 0.747 0 1 ACAF CN1O[C@H]2[C@@H]3CNC[C@@H](C3)C[C@@H]2C1=O 195236947 LVQNBWDTYYQZFM-JBDRJPRFSA-N 196.250 0.004 0 1 ACAF C[C@@H]1C(=O)C=COC1=O 204632878 AOBLALGUEDLPGS-SCSAIBSYSA-N 126.111 0.262 0 1 ACAF CN(C)C(=O)Oc1cnsn1 6426119 LZORIPHTVQJJHN-UHFFFAOYSA-N 173.197 0.599 0 1 ACAF C[C@H](O)[C@H]1C=C[C@@H]([C@H]2CCC(=O)O2)O1 40424423 SJSGYYGIRSKXTM-UYXSQOIJSA-N 198.218 0.396 0 1 ACAF CC(C)CC(=N)[PH](O)(O)CN 169719862 QSSBMLFGPZBAAV-UHFFFAOYSA-N 180.188 0.490 0 1 ACAF N=c1ccnc2occn12 2356306647 PDDFOYMMLDSWDW-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC=C1C(=O)OCC[C@H]1CCO 2356515470 QAFOMHKCGGXHGV-SSDOTTSWSA-N 170.208 0.878 0 1 ACAF Cc1cc2c(ccc[n+]2[O-])[n+]([O-])c1 1634815 NAUKDRRGJZDVFL-UHFFFAOYSA-N 176.175 0.415 0 1 ACAF c1ncc2c(n1)[C@@H]1CC[C@H](C2)N1 26181360 BCUBVIUYBHOZBQ-SFYZADRCSA-N 161.208 0.826 0 1 ACAF C/C=C/C(=O)N1CCC=CC1=O 1772644461 SORFPAJBOYAWGH-GORDUTHDSA-N 165.192 0.878 0 1 ACAF NCCCNC(F)(F)CCCN 13650023 RPHHNYXCKNETDM-UHFFFAOYSA-N 181.230 0.257 0 1 ACAF C1=NN=NC1 38190842 AEJARLYXNFRVLK-UHFFFAOYSA-N 69.067 0.438 0 1 ACAF in-vitro C[C@@H]1C[C@@H](O)/C=C/CC(=O)CC(=O)O1 34076434 MVKKKYNXENCTKJ-TZIBCRCASA-N 198.218 0.588 0 1 ACAF C[C@@H]1[C@H]2COC[C@@H]2C[C@H](N(C)C)[C@@H]1O 5356307 GIVAORVDGOGQSN-NZHYYXIDSA-N 199.294 0.580 0 1 ACAF CC[C@@H](C)[C@H](C)[C@H](O)CN 40506286 ZGBXENYCJBQTCS-GJMOJQLCSA-N 145.246 0.988 0 1 ACAF CC(=N)[P@@](=O)(O)C[C@@H](C)C(=O)O 169719025 ODTYGMPNIJNFMM-SCSAIBSYSA-N 193.139 0.975 0 1 ACAF CN1CCC[C@H]1COC(N)=O 96939009 JWNZFAVZLHKVEZ-LURJTMIESA-N 158.201 0.176 0 1 ACAF Cc1cc2nnonc-2c1 2356283557 RKQJWNZDGBRRDP-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF O=[N+]([O-])O[C@H]1C[C@@H]2CC[C@H]1[C@@H]2O 42922250 WRQQCUWBIYIPGE-BNHYGAARSA-N 173.168 0.354 0 1 ACAF C[C@H](N)C(=O)N1CCCC1=C(O)O 69486247 AIGYIMGDPQWIKT-YFKPBYRVSA-N 186.211 0.241 0 1 ACAF endogenous,in-vitro CC=C(CC)C(=O)NC(N)=O 1857743032 QCUPYFTWJOZAOB-UHFFFAOYSA-N 156.185 0.538 0 1 ACAF O=P(O)(O)CCc1cccnc1 29051009 VHGPDNZJZXWUDY-UHFFFAOYSA-N 187.135 0.802 0 1 ACAF Cn1cnc([C@@H]2CN3CCC2CC3)n1 13453025 AWGDLJRTHWLHLC-SECBINFHSA-N 192.266 0.624 0 1 ACAF CC[C@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1 27420788 UCBMMZUQOWFFKQ-IEBDPFPHSA-N 195.262 0.829 0 1 ACAF C[C@H]1C=CN2C(=O)C[C@@H]12 64624513 YKMONJZIUAOVEM-WDSKDSINSA-N 123.155 0.751 0 1 ACAF in-vitro O[C@H]1C=CC(Cl)=C(Cl)[C@@H]1O 85592041 ZACSPPANHVXEEL-UJURSFKZSA-N 181.018 0.967 0 1 ACAF in-vitro N=c1[nH]cc2ccnc-2o1 2356284568 KDUAETJLEQDZBY-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF On1nncc2cccc1-2 2356628670 AXVHEICMIRQAHL-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF Nc1cc2ccnoc-2n1 2356284671 QEKOZFQNDMRYGN-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF NC(=O)C1=CN/C(=C\N=O)C=C1 104026691 HMQFRXGCOPQROE-XQRVVYSFSA-N 165.152 0.123 0 3 ACAF O=C1CCC=CO1 5133424 VEFDLKXOSOFUIN-UHFFFAOYSA-N 98.101 0.837 0 1 ACAF endogenous,in-man CC1=CC(Cl)=C[C@@H](O)[C@H]1O 59064701 NNJPFUSOJVYIKX-RQJHMYQMSA-N 160.600 0.791 0 1 ACAF in-vitro CSN1CCC1=O 95593819 XFRZJXHENYWIEC-UHFFFAOYSA-N 117.173 0.497 0 1 ACAF COCC(=O)n1oc(C)cc1=O 103291126 ALLSUIGJFCPBGU-UHFFFAOYSA-N 171.152 0.036 0 1 ACAF O=C1CCC(=O)N1c1ncccn1 221294337 YEEVOZHRRAHGLD-UHFFFAOYSA-N 177.163 0.130 0 1 ACAF CC=C[C@@H](O)[C@]1(C)C=CC(=O)O1 2356732976 MLJLIEUWBDRXLT-APPZFPTMSA-N 168.192 0.795 0 1 ACAF C1CN2N3CCCC23C1 19167227 SEKBAPQAQRVRTA-UHFFFAOYSA-N 124.187 0.803 0 1 ACAF Cc1ccn[n+](CCCC(=O)O)c1N 26499605 BUIYMRMRGSTZJC-UHFFFAOYSA-O 196.230 0.125 0 1 ACAF O=C1C[C@H]2CC[C@H](C1)S2=O 102979332 TUZQVRKEROXVIJ-RNFRBKRXSA-N 158.222 0.629 0 1 ACAF OCC[C@H](F)CF 116409595 MKPLEYDGHWZKOS-BYPYZUCNSA-N 110.103 0.676 0 1 ACAF CC[C@H](C(=O)O)[C@H]1CCCN1 166367764 AARMZQVQIDCFDD-NKWVEPMBSA-N 157.213 0.849 0 1 ACAF CC(=O)OCCC(C)=CC(N)=O 2356388839 UBRLOVCOJLAYPQ-UHFFFAOYSA-N 171.196 0.371 0 1 ACAF CN1[CH]N(C)C(CC(=O)O)=C1 2356846504 RCYBJSRMMFJRHZ-UHFFFAOYSA-N 155.177 0.299 0 1 ACAF N=c1nc2cc[nH]c2co1 2356283088 DANMHPKKVKXHEB-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CCN1CCCC[C@@H](NC(C)=O)C1=O 199718189 SJANZJAMQKAABY-SECBINFHSA-N 198.266 0.524 0 3 ACAF CCC(=O)[P@@](=O)(O)OC 34333968 IZPDTRWIAGOLEW-UHFFFAOYSA-N 152.086 0.755 0 1 ACAF O=C1O[C@@H]2C[C@@H]3C[C@@H]1C[C@@](O)(C3)C2 104872673 IYOCRSOAYQUGEF-WHQQTDPMSA-N 182.219 0.853 0 1 ACAF Cn1cc([C@H]2CN3CCC2CC3)nn1 13453015 JPHGBTYFXLVZTG-VIFPVBQESA-N 192.266 0.624 0 1 ACAF N=c1[nH]cnc2cocc12 2356284520 GELJKODOEQQQIB-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF CC=CC[C@H](C)[C@@H](O)[C@@H](N)C(=O)O 2356321478 RPALEGQGCGCFCX-XLPZGREQSA-N 187.239 0.362 0 1 ACAF N=c1cc2[nH]occc-2n1 2356707304 QFRFWCNBDXDLAX-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@H](O)[C@H](O)[C@H](O)c1ccccc1O 2356796335 NCZWUXBDJSMXCR-JMOVZRAMSA-N 198.218 0.167 0 1 ACAF Nc1cc2nccc-2no1 2356622586 IYIHXDZTYDBOSQ-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF COC(OC)[C@@H](C)CC(=O)N(C)C 6437001 NWWIWLQBFGQPLT-ZETCQYMHSA-N 189.255 0.720 0 1 ACAF C1[C@H]2[C@@H]3[C@H]4N[C@H]5[C@H]3[C@@H]2C[C@@H]5[C@@H]14 195378768 AWGULFDHHFSTLO-KHANRBQJSA-N 147.221 0.859 0 1 ACAF CC(C)C1=C[C@@H](C(=O)O)ON1 958574840 OJKHYEWXFGNMND-LURJTMIESA-N 157.169 0.514 0 1 ACAF Oc1cn[nH]c2cncc1-2 2356506674 NHCJLFDOPQWNRP-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF COC(=O)[C@H]1C[C@H]2C[C@@H]1N(C)C2 27553725 JJISWFXKBUVDJO-FXQIFTODSA-N 169.224 0.500 0 1 ACAF c1nsc([C@@H]2CN3CC[C@@H]2C3)n1 34361514 DMEVOZWUDRGXOT-RNFRBKRXSA-N 181.264 0.957 0 1 ACAF CC(C)[C@@]1(O)C(=O)O[C@H]1C 13329088 KHKLGIPKSSNKPU-FSPLSTOPSA-N 144.170 0.319 0 1 ACAF N=C[C@@H]1CCC[C@H](C=N)N1 26390318 VFQABHNGAURLKE-KNVOCYPGSA-N 139.202 0.796 0 1 ACAF O=c1cncc2cc[nH]n12 2356283045 BEAJWHYYMSZRIR-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF Cc1cnc2onncc1-2 2356283704 XQZJPIIOYRXBRR-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@@H]1[C@@H]2C(=O)O[C@H]2C[C@@]1(C)O 2356498358 SRAALVPFSJSJTL-FZGKIIIMSA-N 156.181 0.319 0 1 ACAF CO/C=C1\OC(=O)C=C1OC 1614297 LHAPRBUQPZAPFV-XQRVVYSFSA-N 156.137 0.561 0 1 ACAF C[C@H](C(=O)O)[C@H]1OC(=O)C=C1Cl 59065015 RSNVEDJYENMOPT-BBIVZNJYSA-N 190.582 0.755 0 1 ACAF in-vitro C[C@H]1N=C2CCCC(=O)[C@@H]2C1=O 169329828 JUNCGVNVKPUQIX-SVGQVSJJSA-N 165.192 0.768 0 1 ACAF Cc1cc(=N)sn1C 169331762 ZLEFGZRMMRINET-UHFFFAOYSA-N 128.200 0.874 0 1 ACAF COC(=O)C1=CC(=O)OCC1 2356806403 VSRXHGKQEMTQEA-UHFFFAOYSA-N 156.137 0.033 0 1 ACAF COC(=O)C[C@@H]1CCC(=O)O1 82047638 LTQVBQQLMBTOIF-YFKPBYRVSA-N 158.153 0.255 0 1 ACAF CC1(C)[C@@H]2C[C@@]1(O)CC(=O)[C@@]2(C)O 238767414 XBUWUYIGNZJLMR-JMOVZRAMSA-N 184.235 0.487 0 1 ACAF Oc1cnc2c[nH]ncc1-2 2356284911 XEMVYOIJNDBMCR-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF COC(=O)[C@@H]1[C@H]2CCCC[C@H]1C(=O)O2 105185859 QNGYNLNQBVPUBQ-PRJMDXOYSA-N 198.218 0.891 0 3 ACAF C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C 12502823 KAXFPJKKGITBPU-RQJHMYQMSA-N 186.251 0.939 0 1 ACAF in-vivo CN(C)c1ncc2c(=O)[nH]ccc2n1 21368400 CGHHLAJOAIQXIE-UHFFFAOYSA-N 190.206 0.384 0 1 ACAF COc1ccc2c(c1)CNC(N)=N2 29131276 HRSCDVXLUUGASI-UHFFFAOYSA-N 177.207 0.745 0 1 ACAF C[C@H]1[C@H]2OC[C@@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2 103072601 BYWPUNIXQZJWRS-AIGBEWNKSA-N 184.235 0.765 0 1 ACAF N=Cc1noc2cccn12 2356283050 BJHGGJIBQQKFJV-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF CC(=O)O[C@H]1OC[C@@H](C(C)=O)[C@@H]1C 33805928 GHQKPYDTGPURDU-LQQYEPNUSA-N 186.207 0.747 0 1 ACAF N[C@@H](O)Cc1c[nH]c2ccccc12 53683275 WNWJSYYPDDQIQV-JTQLQIEISA-N 176.219 0.988 0 1 ACAF in-vivo N=c1ccn2cconc1-2 2356284908 WRTGOJWTMFJCBP-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF COC(=O)[C@H]1C[C@H]2CN[C@@H]1C2 27556672 BQCQFRLCYCZHOD-DSYKOEDSSA-N 155.197 0.157 0 1 ACAF CCCN1C(=O)[C@@H]2COC[C@@H]2C1=O 49053263 OIKQWNRXLNNLHR-KNVOCYPGSA-N 183.207 0.028 0 1 ACAF CC(=O)O[C@@H]1C[C@H]2C[C@H]1CN2C 101430428 QDLIBTCSVUNEMX-DJLDLDEBSA-N 169.224 0.642 0 1 ACAF N[C@@H]1C[C@H]2[C@@H]3CC[C@@H]2[C@H]1C3=O 195508916 HUAAGURWVZVVBH-TVNFTVLESA-N 151.209 0.559 0 1 ACAF CCCO[C@H]1CN(C)CCO1 2356399507 XQMGSOFIAWOJFO-MRVPVSSYSA-N 159.229 0.701 0 1 ACAF Oc1cc2[nH]ccnc-2n1 2356433242 CJXNRLPLPHNIMU-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[S@@](=O)C[C@@H]1CCC(=S)N1 2356452457 QNEGQLWSWFSSBH-XUOSJQGZSA-N 177.294 0.444 0 1 ACAF CCN1C(=O)O[C@]2(CCN(C)C2)C1=O 13832505 LUQZBZMWGAGZAU-VIFPVBQESA-N 198.222 0.059 0 1 ACAF N=C(N)c1cccc2c1CCOC2=O 299858343 QUUWSZCDEYXTCY-UHFFFAOYSA-N 190.202 0.684 0 1 ACAF Cc1cc2nnocc-2n1 2356284711 RGQJIUIHHIKTLY-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N=c1cc2ccnc-2o[nH]1 2356678182 VVYMNEGGNXRARZ-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF c1nncc2c1C[C@H]1CC[C@@H]2N1 26173543 GKQBHVOWVYJYEA-APPZFPTMSA-N 161.208 0.826 0 1 ACAF C[C@@H]1N=C2CCCC(=O)[C@H]2C1=O 169329829 JUNCGVNVKPUQIX-XNCJUZBTSA-N 165.192 0.768 0 1 ACAF O=C(O)c1cccc2c1OB(O)CC2 1911581028 CDKSGILZHBQLRD-UHFFFAOYSA-N 191.979 0.800 0 1 ACAF O=c1cc2nc[nH][nH]c-2c1 2356286324 JMQUVRPFNZQDBN-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF Cc1nocc2nncc1-2 2356298084 SKAJESKECMLOGE-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF Oc1n[n+](C2CCCCC2)no1 1587626 UBCRHMYSLBOJIR-UHFFFAOYSA-O 170.192 0.568 0 1 ACAF NCCCCC(NC=O)=C(O)O 69488760 WTDHFMVOHCYGET-UHFFFAOYSA-N 174.200 0.147 0 1 ACAF endogenous,in-vitro N=CNC=C(O)O 100389306 WBDQZQROPLEOKC-UHFFFAOYSA-N 102.093 0.098 0 1 ACAF endogenous,in-vitro CC(=N)P(O)O 169716019 JIMKERQURQBVPW-UHFFFAOYSA-N 107.049 0.280 0 1 ACAF N[C@H](N=O)c1cnccn1 957756787 PTIZLYVVZVMYFG-RXMQYKEDSA-N 138.130 0.200 0 1 ACAF On1cc2ccnc-2cn1 2356629159 SJFMYVRNBPIESV-UHFFFAOYSA-N 135.126 0.620 0 1 ACAF C/C(=C\CCOP(=O)(O)O)CO 29133231 XLZJJEISIZAARO-ZZXKWVIFSA-N 196.139 0.424 0 1 ACAF CN1O[C@H]2[C@@H]3CNC[C@H](C3)C[C@@H]2C1=O 169344442 LVQNBWDTYYQZFM-XGEHTFHBSA-N 196.250 0.004 0 1 ACAF CN(C)C[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1O 195429018 FTOJIFOWSQQBMX-ZYUZMQFOSA-N 169.268 0.955 0 1 ACAF CC(=O)O[C@@H]1C[C@H]2C[C@H]1N(C)C2 253706428 RUJWXIZWLKRTGN-IWSPIJDZSA-N 169.224 0.642 0 1 ACAF C[C@H](O[C@H]1CCCCO1)[C@H](N)N=O 957756801 QGDJRWGJOYYUGY-BIIVOSGPSA-N 188.227 0.969 0 1 ACAF O=C(O)/C=C/C1(O)CCCC1 1772579289 KDALKYPBCYDMMR-ZZXKWVIFSA-N 156.181 0.932 0 1 ACAF Nc1ncoc2cncc1-2 2356571880 HHDUVAWCHGITEX-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF Cc1cnoc2nncc1-2 2356283559 RPMPPDIACMVQSK-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF N[C@@]12CC[C@@H](C(=O)O)[C@@H]1C2 299836052 YFGNHEYEOLSERH-JCGDXUMPSA-N 141.170 0.198 0 1 ACAF CC(C)OC[C@@H](N)N=O 957756709 JOQSIKLBONANKL-YFKPBYRVSA-N 132.163 0.463 0 1 ACAF c1ncn([C@H]2CN3CCC2CC3)n1 13453088 SJBAFKCLBDHRQN-VIFPVBQESA-N 178.239 0.545 0 1 ACAF Cc1nnc2cocnc1-2 2356301186 XCSKNBYUPHQMCX-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF CCN1C[C@@H]2C[C@H](C1)CN(C(C)=O)C2 103243615 UPMLHDQEUSGTQG-PHIMTYICSA-N 196.294 0.807 0 1 ACAF N=c1ncc2cco[nH]c1=2 2356284571 KFOPLGSDCDHEAS-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF N=c1ccc2[nH]ocnc1=2 2356656630 LRIKOQIWVHYVIG-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF CN1CC[C@H]1COc1cncnc1 26660724 WDBVHKDVTRQPLN-QMMMGPOBSA-N 179.223 0.560 0 1 ACAF CCC(=O)N1CC(OC)=CC1=O 95560037 HUJUWMZPTBRNDO-UHFFFAOYSA-N 169.180 0.296 0 1 ACAF N[C@H]1[C@@H]2[C@H]3[C@H](O)[C@H]4[C@H]5C[C@H]([C@H]2[C@@H]53)[C@H]41 195351985 IMOPCBRWEUPLGQ-MIPYGQLPSA-N 177.247 0.062 0 1 ACAF C[C@H]1C[C@@H](O)[C@@H]2CC(=O)OC[C@H]12 299828590 RTQIMIXLYBUGKG-LXGUWJNJSA-N 170.208 0.566 0 1 ACAF O=C(N1CCCCC1)n1cncn1 653736112 MEABOVRAOKSYQQ-UHFFFAOYSA-N 180.211 0.732 0 1 ACAF Nc1cccc(COC=O)c1 6392132 HQSVUDJPQLTFFW-UHFFFAOYSA-N 151.165 0.942 0 1 ACAF in-vitro CC[C@@H](O)O[C@@H](C)CO[C@@H](O)CC 36387832 SNAJJYBUNRAGEF-YIZRAAEISA-N 192.255 0.865 0 1 ACAF O[C@@H]1[C@@H]2C=CC=CC2=N[C@@H]2CCCN21 2356360763 NQHAFBYFZXVNIZ-DVVUODLYSA-N 190.246 0.924 0 1 ACAF CC=C(C(=O)O)N1C(=O)C=C(C)C1=O 2356443464 NFDKQFGUQFNACT-UHFFFAOYSA-N 195.174 0.290 0 1 ACAF CC(=O)O[C@@H]1C[C@H]2[C@@H](O)CC[C@H]1N2C 2356579540 AWNIWHJFGMITKE-XFWSIPNHSA-N 199.250 0.146 0 1 ACAF CC=C[C@@H](O)[C@H]1C=CC(=O)O1 2356683375 SMKPKIFBQCUYGS-RNFRBKRXSA-N 154.165 0.405 0 1 ACAF C[C@H]1OC[C@@H](CN(C)C)O1 2015671 KHUCQBZVGWVHNJ-NKWVEPMBSA-N 145.202 0.309 0 1 ACAF Nc1ccc(N2C[C@@H]3C[C@@H]2CN3)cn1 100068335 QASONRSLKVKRRW-IONNQARKSA-N 190.250 0.214 0 1 ACAF Cc1nncc([C@H]2CN3CC[C@H]2C3)n1 29211005 OVEOYVODAWBPAY-IUCAKERBSA-N 190.250 0.599 0 1 ACAF N=c1cc2cnccn2o1 2356284422 AEMWEFWNZCLRII-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C[C@@H]1C(=O)[C@H]2[C@@H]1CCN2C 2356705262 CPTSUAXATJUOHI-RRKCRQDMSA-N 139.198 0.526 0 1 ACAF C[C@H]1NC(=S)N2CCCCN12 96921411 HSFBOUVNTYTRTA-LURJTMIESA-N 171.269 0.533 0 1 ACAF O=c1cc2cc[nH]n2cn1 2356751254 XVNNUINGVPJRLL-UHFFFAOYSA-N 135.126 0.023 0 1 ACAF CC1=CN2C(=O)CC(=O)N=C2C=C1 226780 QAHXORYWYOXFNJ-UHFFFAOYSA-N 176.175 0.617 0 1 ACAF O=c1ccc([C@H]2C[C@H]3CC[C@@H]2N3)c[nH]1 27547207 DFBQWJREWVWEKO-BBBLOLIVSA-N 190.246 0.983 0 1 ACAF O=C1O[C@H]2C[C@@H]3C[C@@H]1C[C@](O)(C3)C2 100072744 IYOCRSOAYQUGEF-PYHGXSLLSA-N 182.219 0.853 0 1 ACAF in-vitro C[C@@H]1CC[C@]2(C[C@@H]3OC(=O)C[C@@H]3O2)O1 14922252 XNJDUGALSDZUTA-VEVYYDQMSA-N 198.218 0.986 0 1 ACAF biogenic,in-vitro O[C@H]1C=CO[C@@H](c2ccccc2)[C@@H]1O 27179569 IIOPZIYONSVLDL-AXFHLTTASA-N 192.214 0.993 0 1 ACAF O=[N+]([O-])C1=C[C@H]2CNCC[C@H]2S1 29039145 IBFYOXPVWQVTQK-NTSWFWBYSA-N 186.236 0.829 0 1 ACAF NC1=NC(=C2CCC(N)CC2)C=N1 3870983 IOFGATAJWGLVLA-UHFFFAOYSA-N 178.239 0.541 0 1 ACAF in-vitro c1cnc2c(c1)Cc1n[nH]nc1C2 45285617 OKOFWKCIVUPRPW-UHFFFAOYSA-N 172.191 0.695 0 1 ACAF O=C1OC=C2CCCNC[C@@H]12 100640697 RRLDDRHSHCPJQR-SSDOTTSWSA-N 153.181 0.427 0 1 ACAF C[C@H](CO)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 14588534 JHIDFPUXRICDSW-XFWSIPNHSA-N 188.267 0.527 0 1 ACAF endogenous,in-man Oc1cc2c[nH]nnc-2c1 2356747751 VCHGXVWJEUUVFT-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC1=NCC2(CCN(C)CC2)O1 5468 QWOUYGSZYVGPNZ-UHFFFAOYSA-N 168.240 0.899 0 1 ACAF N/C=C\S 100451700 JLZMZFJVTNYDOT-UPHRSURJSA-N 75.136 0.346 0 1 ACAF in-vivo COC(=O)C[C@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23 263613296 ZCPMHACPPFBFPN-QYHOXRSDSA-N 180.203 0.631 0 1 ACAF N=c1oncc2cccn12 2356313737 VXODCFWCNYLXDE-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF Cc1cc(=O)c(O)c(C(=O)O)n1C 36456053 NNUJOPNUBFAARP-UHFFFAOYSA-N 183.163 0.098 0 1 ACAF CN[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 95583036 ICXUHHKHSVYMOB-YWIQKCBGSA-N 167.208 0.481 0 1 ACAF C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2CC1=O 14967286 QIUGNFXVXQJKQR-UIISKDMLSA-N 186.207 0.842 0 1 ACAF N[C@@H](N=O)[C@H]1CCCCN1 957719083 UOCNJTNBANCUML-RITPCOANSA-N 143.190 0.180 0 1 ACAF O=c1cnc2c[nH][nH]cc1-2 2356284483 CYYHKONVGBWDBQ-UHFFFAOYSA-N 135.126 0.203 0 1 ACAF O=c1cc2c(n[nH]1)CCCO2 299862913 OALGJRFKRSTPTN-UHFFFAOYSA-N 152.153 0.095 0 1 ACAF N=c1ncon2cccc12 2356283725 YRGKDJLUXPMGIW-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(C)c1cc(-c2nnn[nH]2)[nH]n1 28824288 HEPHDXKADNILNS-UHFFFAOYSA-N 178.199 0.713 0 1 ACAF Cc1noc(-c2ccc[n+](C)c2)n1 103193788 GQIOLGOAAJNEMW-UHFFFAOYSA-N 176.199 0.870 0 1 ACAF CC(C)(N)C1=CCON1 958574804 IYJJTCZFUUDMRQ-UHFFFAOYSA-N 128.175 0.142 0 1 ACAF Cc1cc[n+](C)cc1CCC(=O)O 13383401 GOOKIFCKRCPTIL-UHFFFAOYSA-O 180.227 0.837 0 1 ACAF CC(=O)O[C@@H]1OC=C[C@@H]2[C@H](O)CC[C@@H]12 299811687 PZGGRTJDKHZEGP-JLIMGVALSA-N 198.218 0.807 0 1 ACAF C=C1Nn2cc(CC(=O)O)nc2S1 957877301 VTVXYGXMTJRFHR-UHFFFAOYSA-N 197.219 0.631 0 1 ACAF O=C1CC[C@@H]2[C@H](O)C=C(CO)[C@H]2C1 2356328618 CRBSAZLIQYMCMG-IVZWLZJFSA-N 182.219 0.265 0 1 ACAF CNc1c(OC)ccc(C(N)=O)c1O 2356341065 FRESVRQONWYDRN-UHFFFAOYSA-N 196.206 0.541 0 1 ACAF O=c1ccc(F)cc(=O)o1 221478670 MARYQJLDFKFFCO-UHFFFAOYSA-N 142.085 0.139 0 1 ACAF in-vitro Cc1nc2cncoc-2n1 2356438630 NHDUNQVQTLKFOV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF c1ncn([C@]23CCCN(CC2)C3)n1 3791741 FWCOTSXBFYUCMQ-SECBINFHSA-N 178.239 0.473 0 1 ACAF COC(=O)NC(=O)c1ccc[nH]1 2356798422 PGQMMTZCZHYFGW-UHFFFAOYSA-N 168.152 0.511 0 1 ACAF N[C]1C=CNC=C1 2356821927 YHAYYQLLODNMDD-UHFFFAOYSA-N 95.125 0.108 0 1 ACAF CC1(C)CC[C@H](O)N1[O] 137635795 CZKWVFPVOOTCDG-YFKPBYRVSA-N 130.167 0.525 0 1 ACAF N[C@H]1[C@H]2[C@H]3C[C@H]4[C@H]5[C@H]3[C@@H]1[C@H]5[C@@H](O)[C@H]42 169290550 IMOPCBRWEUPLGQ-NFSHLXARSA-N 177.247 0.062 0 1 ACAF N=c1cnc2cc[nH]oc1=2 2356436514 OOKMNXZFAUHCBJ-UHFFFAOYSA-N 135.126 0.207 0 1 ACAF C=C1C=C(Br)C(=O)NN1 957560882 AVNYZCADPOWKPE-UHFFFAOYSA-N 189.012 0.413 0 1 ACAF Nc1cnoc2cncc1-2 2356527949 MCSPHTOQFDNWIE-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF CN1C=CN[C@H]1F 101282951 YKTBXROANPXPTJ-SCSAIBSYSA-N 102.112 0.246 0 1 ACAF CCCCCCn1cc(CO)[n+](C)n1 1772606585 RHOCCPOYXFLHNA-UHFFFAOYSA-N 198.290 0.780 0 1 ACAF Oc1cnc2cc[nH]nc1-2 2356476099 ASPWYPWXEDLQNX-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF CC(=O)O[C@H]1OC=C[C@H]2[C@@H]1CC[C@H]2O 169340062 PZGGRTJDKHZEGP-AXTSPUMRSA-N 198.218 0.807 0 1 ACAF N=c1ccoc2[nH]cnc12 2356284980 YEBCHYBPAWRXPR-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF N=CN[C@H](Cc1ccccc1)C(=O)O 69488517 GKAJHMJOABRCBW-SECBINFHSA-N 192.218 0.879 0 1 ACAF endogenous,in-vitro CN1C[C@H]2C[C@H]1C[C@H](N)C2 100990116 QDJJELSIFVZRIM-PRJMDXOYSA-N 140.230 0.428 0 1 ACAF Oc1cc2ncncn2c1 2356309811 POJFTIRUNDXOQZ-UHFFFAOYSA-N 135.126 0.435 0 1 ACAF C[C@H]1CCO[C@@H](O)CC(=O)C1 2356471482 QCDUTCAAYHTHQO-POYBYMJQSA-N 158.197 0.711 0 1 ACAF Cc1cnc2noncc1-2 2356595368 DTIZSQNATQUPFV-UHFFFAOYSA-N 135.126 0.878 0 1 ACAF C[C@H]1OC(=O)/C=C\[C@@H](O)/C=C\[C@H]2O[C@@H]12 195166515 LTZSTGONUVZIKC-KPZLPUAMSA-N 196.202 0.172 0 1 ACAF CC[C@H](O)C[Sn] 195797797 AZRQSBMWRRFOAT-PGMHMLKASA-N 191.826 0.344 0 1 ACAF in-vitro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l)C=C(Cl)[C@@H]1O 59066828 BZVRFLQGRRHJBO-RITPCOANSA-N 181.018 0.967 0 1 ACAF in-vitro CCOc1cccc(=N)n1C 169331761 VAKWAMDUQUTWED-UHFFFAOYSA-N 152.197 0.903 0 1 ACAF C[C@@H](O)Cc1nc2cc(N)ncc2[nH]1 586893389 VWYQSSQRVMLEMR-RXMQYKEDSA-N 192.222 0.463 0 1 ACAF C[C@@]12CC(=O)[C@H]3C[C@H](O[C@@]1(O)C3)O2 2356330633 NGYMGVJOUWPPJW-DBNIFQIXSA-N 184.191 0.189 0 1 ACAF N=c1ccc2n[nH]occ1-2 2356477900 LYOIICVBKRYSHR-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF C[C@@H]1OC[C@]2(CN3CC[C@@H]2C3)O1 13889517 BKWTWVOXJHEHBQ-HLTSFMKQSA-N 169.224 0.454 0 1 ACAF CO[C@@H]1CCN(N(C)C)O1 73331108 LBTHWSGMPQTSGM-LURJTMIESA-N 146.190 0.073 0 1 ACAF FCc1cc(OC[C@@H]2CCN2)on1 95555697 DTIFFHAURKBXJT-LURJTMIESA-N 186.186 0.885 0 1 ACAF O=c1ccc(NC2=NCCS2)n[nH]1 103211290 LGEWKFBAVZUIEQ-UHFFFAOYSA-N 196.235 0.285 0 1 ACAF CN1O[C@H]2[C@@H]3CNC[C@H](C3)C[C@H]2C1=O 169344439 LVQNBWDTYYQZFM-XAVMHZPKSA-N 196.250 0.004 0 1 ACAF N[C@@H](CC(=O)N1CCCC1)N=O 957695257 OCMDFVIQZFSZTK-ZCFIWIBFSA-N 171.200 0.050 0 1 ACAF CC(=O)N[C@@H]1C(=O)C[C@H](C)[C@@H]1C 2356362434 FTIHWRSCXOUYHV-WATHFIQWSA-N 169.224 0.736 0 1 ACAF N=c1ncc2c[nH]cc2o1 2356607883 VJZBRFYHVHMCKI-UHFFFAOYSA-N 135.126 0.635 0 1 ACAF Cn1ncc([C@H]2CN3CC[C@H]2C3)n1 3785351 BPFXQVPDQWEYFA-YUMQZZPRSA-N 178.239 0.234 0 1 ACAF C[C@@H](CO)[C@H]1CC[C@@](C)(O)[C@H](O)C1 86034559 JHIDFPUXRICDSW-AXTSPUMRSA-N 188.267 0.527 0 1 ACAF in-man CC1(C)OC(C)(C)c2c1nnc[n+]2[O-] 27554025 MARFXNDZUCRVEO-UHFFFAOYSA-N 195.222 0.610 0 1 ACAF CN1C=NC2=C(C1)CN(C)C(=O)N2C 2356306437 MDYZWFJQZDQESZ-UHFFFAOYSA-N 194.238 0.169 0 1 ACAF CC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@@H]1N2 100815797 OPPJXHRIIJKDFH-XVYDVKMFSA-N 183.207 0.012 0 1 ACAF CN1[C@@H]2CCC[C@]1(O)CC2 100900426 BKWVNPXVPQOROM-SFYZADRCSA-N 141.214 0.953 0 1 ACAF in-vitro N=c1ccc2nccon1-2 2356297366 SCFCGNNQDPJHQH-UHFFFAOYSA-N 135.126 0.383 0 1 ACAF NC(N)=[N+]1CC[C@@H]2CCCC[C@H]2C1 6850797 LIGWAVZTJJAMHI-IUCAKERBSA-O 182.291 0.482 0 1 ACAF Cn1nncc1[C@@H]1CN2CCC1CC2 13453019 DVJDVAAMNXVEST-SECBINFHSA-N 192.266 0.624 0 1 ACAF COC(=O)[C@@H]1C[C@@H]2C[C@H]1N(C)C2 27553728 JJISWFXKBUVDJO-BWZBUEFSSA-N 169.224 0.500 0 1 ACAF C[C@@H]1C[C@@H]2C(=C(O)C=C[C@@H]2O)C(=O)O1 2356705969 LILRKZYCRFCTHF-VQVTYTSYSA-N 196.202 0.681 0 1 ACAF COCN(C)N=O 5699107 CCHADYHJZUNBLT-UHFFFAOYSA-N 104.109 0.204 0 1 ACAF O=c1cn[nH]c2c[nH]cc12 2356283609 VGCYMONSRFOPTB-UHFFFAOYSA-N 135.126 0.251 0 1 ACAF CC1=C2N=c3ccccc3=C2[C@@H](C)CN1 104006109 FUIZVRLHLKHANA-QMMMGPOBSA-N 198.269 0.941 0 3 ACAF CC1=C(Cl)[C@H](CC(=O)O)OC1=O 85601729 KAKDQIHSFKUVOK-BYPYZUCNSA-N 190.582 0.899 0 1 ACAF in-vitro O=Cc1ccc2c(O)nc(O)nc2n1 587562048 XJUSPRAIFOYCMN-UHFFFAOYSA-N 191.146 0.249 0 1 ACAF N=c1ccon2nccc12 2356284539 GZPLWKTWXOYIFO-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF NC(=O)C=CI 2356514933 SARNVGDLQWJMJH-UHFFFAOYSA-N 196.975 0.420 0 1 ACAF CC(=CCC=C(C)[C@@H](O)CO)CO 2356626400 WQHFKOVFPJSJFK-JTQLQIEISA-N 186.251 0.615 0 1 ACAF CC(C)=C1NC=C(CC(=O)O)C(=O)N1 957723665 LFFMLJKQSYDQBL-UHFFFAOYSA-N 196.206 0.316 0 1 ACAF Oc1cc2c[nH]ncc-2n1 2356284519 FVMLFEGQJDETJK-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF C[C@H]1[C@H]2O[C@@]3(C)CC(=O)[C@@H]1C[C@@]3(O)O2 14635919 WXMARWINOVVAEN-QWABEJFVSA-N 198.218 0.435 0 1 ACAF N#[N+]c1cc[n+]([O-])cc1 26292732 UYWSTXBXHSDARE-UHFFFAOYSA-N 122.107 0.805 0 1 ACAF C[C@H]1CCc2c1n[nH]c2-c1nnn[nH]1 40380061 IDGNMJJLWFSPRS-BYPYZUCNSA-N 190.210 0.640 0 1 ACAF C[P@@](=O)(O)[C@H]1C[C@H](N)C1 101167872 RZAAKJPCLAJRDZ-SYDPRGILSA-N 149.130 0.376 0 1 ACAF CC(=O)n1oc(C)cc1=O 103291118 UYFIPFNVNDJPIJ-UHFFFAOYSA-N 141.126 0.410 0 1 ACAF COCc1c(C(=O)O)c[nH]c1O 14488352 MMJIQOMJRAKUQR-UHFFFAOYSA-N 171.152 0.565 0 1 ACAF CN1CC[C@H](Oc2cncnc2)C1 26664851 DIHFLFNEOOHLIQ-QMMMGPOBSA-N 179.223 0.560 0 1 ACAF COC(=O)c1cc(CCO)ccc1N 72284509 YECPDEAWGXHDGS-UHFFFAOYSA-N 195.218 0.590 0 1 ACAF CN1C[N+](C)=C(Cl)[C-]1Cl 96923718 KMOCCRPFSUXKJA-UHFFFAOYSA-N 167.039 0.897 0 1 ACAF C[C@@H]1O[C@@]2(CC1=O)CN1CC[C@H]2C1 13781541 PSVOJYHAKALMGA-NRPADANISA-N 181.235 0.439 0 1 ACAF C[C@H](O)[C@H]1C=C[C@H]([C@@H]2CCC(=O)O2)O1 15122036 SJSGYYGIRSKXTM-KDXUFGMBSA-N 198.218 0.396 0 1 ACAF c1cncc(CN2C[C@@H]3C[C@@H]2CN3)c1 100068386 PFYCHDZKRMJBFY-WDEREUQCSA-N 189.262 0.628 0 1 ACAF O=C1C=C[C@]2(CCOCO2)O1 299823854 BOGBSHMYJMZOFS-SSDOTTSWSA-N 156.137 0.190 0 1 ACAF N=c1occc2ccnn12 2356353066 HIBXZFFYWHKNGE-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF CC(=O)OCC(C)=CC(=O)O 2356476364 CHRAOTZDMAXDKI-UHFFFAOYSA-N 158.153 0.580 0 1 ACAF Cc1ccccc1[C@H](O)CC(N)=O 14491229 LKTRKUPEDMMAQL-SECBINFHSA-N 179.219 0.904 0 1 ACAF in-vitro C[C@H]1Cc2c(N)ccc(C(N)=O)c2O1 169348794 CDRFUMTWVMQNON-YFKPBYRVSA-N 192.218 0.691 0 1 ACAF N=Cc1ncn2ccoc12 2356283364 MCUBSOPZWRZYBG-UHFFFAOYSA-N 135.126 0.925 0 1 ACAF N=C(N)NC1=Nc2ccccc2NC1 169693650 XUDBVRUFELARLA-UHFFFAOYSA-N 189.222 0.625 0 1 ACAF CC(C)C1=C[C@H](CN)ON1 958575137 VHCHPTSNGREDRM-ZCFIWIBFSA-N 142.202 0.388 0 1 ACAF C[S@@](=O)C[C@H]1CCC(=S)N1 2356452456 QNEGQLWSWFSSBH-GPXNAGAYSA-N 177.294 0.444 0 1 ACAF CN1[CH]C=CC=C1C(=O)O 2356847398 INNVLOJZGRVXOC-UHFFFAOYSA-N 138.146 0.618 0 1 ACAF COC(=O)CC(=O)C[C@H]1CCN(C)C1 59065034 WSIQDXJPYUPREA-MRVPVSSYSA-N 199.250 0.460 0 1 ACAF in-vitro CC(=O)[C@H](N=O)[C@@H](C)N=O 957671186 SGMPZEKVPRUPNS-NQXXGFSBSA-N 144.130 0.865 0 1 ACAF CCCCc1[nH]c(N)c(C(N)=O)c1O 957942109 KACHHKUQYDIXBZ-UHFFFAOYSA-N 197.238 0.744 0 1 ACAF CC(=O)O[C@@H]1OCC=C2OC(=O)C=C21 5857980 UUHUDZPFTKBABY-VIFPVBQESA-N 196.158 0.273 0 1 ACAF CO[C@H]1CCN(N(C)C)O1 73331103 LBTHWSGMPQTSGM-ZCFIWIBFSA-N 146.190 0.073 0 1 ACAF C=C1Nc2sccc2C(=O)N1N 958059109 CGXHJZWRZZQHEM-UHFFFAOYSA-N 181.220 0.961 0 1 ACAF Nc1cncc2cnoc12 2356318670 LHKPRKMJIYIFJD-UHFFFAOYSA-N 135.126 0.805 0 1 ACAF N=c1cc2nccc-2[nH]o1 2356368960 UOOYFSHFKQWSOP-UHFFFAOYSA-N 135.126 0.587 0 1 ACAF CC(=CC[C@@H](O)C(C)=CCO)CO 2356385599 RJRARMGNKNPLOJ-SNVBAGLBSA-N 186.251 0.615 0 1 ACAF CC[C@H](CC(=O)O)OC(C)=O 95535360 GZLMMLCXYUHEDU-ZCFIWIBFSA-N 160.169 0.803 0 1 ACAF CN1CN2CCCN3CCCC(=N1)[C@H]32 238770215 VQYIJHJVYPQOST-SNVBAGLBSA-N 194.282 0.373 0 1 ACAF O[C@@H]1O[C@@H]2O[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@H]41 2356386418 HZSPPNGQCJIGRP-GEITUDGOSA-N 168.192 0.332 0 1 ACAF CCCc1noc([C@H]2CN=CNC2)n1 13826324 RSPRZSSEGPNFEQ-UHFFFAOYSA-N 194.238 0.737 0 1 ACAF CSCC[C@H](NC(=O)O)C(=O)O 35264110 LWQBAQJPCYBWJQ-BYPYZUCNSA-N 193.224 0.460 0 1 ACAF in-vivo [O]c1cc2c(cc1O)NC[C@@H]2O 100770556 OHRTXTGCGQYCMB-QMMMGPOBSA-N 166.156 0.995 0 1 ACAF endogenous,in-man OCCc1nc2cc(F)cnc2[nH]1 586894500 ITKLOXNLIQTNCX-UHFFFAOYSA-N 181.170 0.632 0 1 ACAF O=C(O)c1nccc2c1OB(O)CC2 1911578711 CYYSSTRYOWAEPD-UHFFFAOYSA-N 192.967 0.195 0 1 ACAF Oc1cc2ncnc-2c[nH]1 2356291026 ITTHOJCXDKGODT-UHFFFAOYSA-N 135.126 0.615 0 1 ACAF COn1oc(=O)c2ccccc21 1650081 MWTHSJYITBKGDZ-UHFFFAOYSA-N 165.148 0.653 0 1 ACAF c1ncn([C@@H]2CN3CCC2CC3)n1 13453092 SJBAFKCLBDHRQN-SECBINFHSA-N 178.239 0.545 0 1 ACAF N=c1cncc2ccon12 2356283415 PIZPQNWLGBLFBJ-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF C=Cc1ccc2nnon12 2356284187 RLKCEOZGBIQNOL-UHFFFAOYSA-N 135.126 0.965 0 1 ACAF Nc1ncoc2ccnc1-2 2356424817 WDLSYIIGNNXWDD-UHFFFAOYSA-N 135.126 0.757 0 1 ACAF N=c1ncoc2cccn12 2356737209 CODBWZLYHQATPE-UHFFFAOYSA-N 135.126 0.407 0 1 ACAF N[C@H]1C[C@H]2[C@@H]3CC[C@@H]2[C@H]1C3=O 195508919 HUAAGURWVZVVBH-YOWKYNACSA-N 151.209 0.559 0 1 ACAF CC(=N)SCCNC(=N)N 653882359 NNODRXXATJOAOG-UHFFFAOYSA-N 160.246 0.200 0 1 ACAF