smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(C(C)=O)c(O)c1O 1678785 VCONERRCKOKCHE-UHFFFAOYSA-N 182.175 1.309 10 50 ADCA biogenic,in-vitro [N-]=[N+]=NC(F)F 238523435 QPTUUTFPCXREEJ-UHFFFAOYSA-N 93.036 1.519 10 50 ADCA CN(C)CCOc1ccc(N)cc1 6678076 CCCVQPGAXZNTIL-UHFFFAOYSA-N 180.251 1.209 10 50 ADCA in-vitro CN1C(=O)/C(=C\O)c2ccccc21 100260070 AEABZVDSHJESPI-VURMDHGXSA-N 175.187 1.562 10 50 ADCA O=c1ccc2cc(O)c(O)cc2o1 57908 ILEDWLMCKZNDJK-UHFFFAOYSA-N 178.143 1.204 10 50 ADCA endogenous,in-man CN(C)Cc1cc(F)cc(F)c1O 137749471 ZNCGGZCJSXXNDY-UHFFFAOYSA-N 187.189 1.732 10 50 ADCA CC(=O)c1ccc(O)c(O)c1O 156821 XIROXSOOOAZHLL-UHFFFAOYSA-N 168.148 1.006 10 50 ADCA biogenic,in-vitro COc1ccc(O)c(C[N+](C)(C)C)c1 34925592 CMVJJQUYCUTKEV-UHFFFAOYSA-O 196.270 1.607 10 50 ADCA COC(=O)c1sc(C)c(C)c1O 51943298 UKXGHKYPVCZEIW-UHFFFAOYSA-N 186.232 1.857 10 50 ADCA C[C@@]12O[C@@H]1C(=O)c1ccccc1C2=O 1692515 NNUKDUBCRRYXDC-MNOVXSKESA-N 188.182 1.223 10 50 ADCA CNCc1cc(Cl)ccc1O 19776789 YABHGYPDBKOQOO-UHFFFAOYSA-N 171.627 1.765 10 50 ADCA in-vitro Oc1cc(Cl)cc(F)c1O 39127921 VOKZKKQJYZTNAN-UHFFFAOYSA-N 162.547 1.890 10 50 ADCA in-vitro Cc1cccc(CN)c1O 78100683 ADVAECBMTXWMNM-UHFFFAOYSA-N 137.182 1.159 10 50 ADCA Oc1cc2c(cc1O)COC2 211876389 DDSAPKDGZIVAEH-UHFFFAOYSA-N 152.149 1.128 10 50 ADCA CC(C)[C@H](N=[N+]=[N-])C(=O)O 94781582 PEEUITQAXNZZPU-BYPYZUCNSA-N 143.146 1.406 10 50 ADCA in-vitro CC1C(=O)c2ccccc2C1=O 100065739 VBTBCNRVYWGDPP-UHFFFAOYSA-N 160.172 1.702 10 50 ADCA CCOc1ccc(N)cc1 391847 IMPPGHMHELILKG-UHFFFAOYSA-N 137.182 1.668 10 50 ADCA in-vitro COC(=O)/C=C/c1ccc(O)c(O)c1 58222 OCNYGKNIVPVPPX-HWKANZROSA-N 194.186 1.284 10 50 ADCA biogenic,in-vitro CC(C)=CC[C@H]1C(=O)CC(=O)C1=O 2172768 LEEAJWFMWVPGJN-ZETCQYMHSA-N 180.203 1.070 10 50 ADCA CC(=O)SCCCN=[N+]=[N-] 86012770 UHSOFTIGNARKFK-UHFFFAOYSA-N 159.214 1.967 10 50 ADCA CN(C)c1ccc2c(c1)CNCCC2 1772715712 YLKMWPCKMOPWDJ-UHFFFAOYSA-N 190.290 1.788 10 50 ADCA CNCc1ccc(N(C)C)cc1 576153 DUIPUNLJRBPNMK-UHFFFAOYSA-N 164.252 1.472 10 50 ADCA in-vitro O=C1NC(=S)SC1=C1CCCC1 4021308 GVQMNRSQVSQAKK-UHFFFAOYSA-N 199.300 1.962 10 50 ADCA CCOC(=O)c1ccc(O)c(O)c1 403548 KBPUBCVJHFXPOC-UHFFFAOYSA-N 182.175 1.275 10 50 ADCA biogenic,in-vitro CNCc1ccc2c(c1)CCCN2C 12359627 OHBYUIJYWIIRTE-UHFFFAOYSA-N 190.290 1.788 10 50 ADCA in-vitro O=C(C(=O)C1CC1)c1ccccc1F 77286226 FLCZRRMMACTIMB-UHFFFAOYSA-N 192.189 1.988 10 50 ADCA in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)CN=[N+]=[N-])C1 104702098 WCVDNAGBSVHJEU-HTQZYQBOSA-N 196.254 1.801 10 50 ADCA Oc1ccc(F)cc1O 2244021 NFWGQJUHSAGJBE-UHFFFAOYSA-N 128.102 1.237 10 50 ADCA in-vitro COC(=O)c1cc(O)cs1 39471571 FWHWSIDEKGSJBP-UHFFFAOYSA-N 158.178 1.240 10 50 ADCA O=Cc1cc(O)cs1 160609662 JZFPEXPXSLSWQW-UHFFFAOYSA-N 128.152 1.266 10 50 ADCA CC[C@@H]1CCC(=O)C(=O)C1 101368410 CJRJFSXOCHIINX-ZCFIWIBFSA-N 140.182 1.335 10 50 ADCA CC(C)=CC[C@@H]1C(=O)CC(=O)C1=O 101019320 LEEAJWFMWVPGJN-SSDOTTSWSA-N 180.203 1.070 10 50 ADCA CNCCc1ccc(N)cc1 38415810 NNIPOYNUFNLQMO-UHFFFAOYSA-N 150.225 1.031 10 50 ADCA in-vitro CN(C)Cc1c(N)cccc1O 254626 NRAASMVLNXWEEF-UHFFFAOYSA-N 166.224 1.036 10 50 ADCA Nc1ccc(C[C@@H](F)CO)cc1 1857783377 JERGLCYTFBZIKD-MRVPVSSYSA-N 169.199 1.142 10 50 ADCA Cc1ccc(C)n1-c1ccn(C)n1 37471995 RXHSFTMENSSYLC-UHFFFAOYSA-N 175.235 1.828 10 50 ADCA in-vitro CCOC(=O)/N=N/C(=O)OCC 97056137 FAMRKDQNMBBFBR-BQYQJAHWSA-N 174.156 1.752 10 50 ADCA in-vitro [O-][n+]1onc2ccc(Cl)cc21 155039 CVHOKJCSOAHYAJ-UHFFFAOYSA-N 170.555 1.115 10 50 ADCA CN[C@H](C)Cc1ccc(O)c(O)c1 6036803 NTCPGTZTPGFNOM-SSDOTTSWSA-N 181.235 1.248 10 50 ADCA in-vitro Nc1ccc(CCN2CCCC2)cc1 2599300 WAOKZNBDXFOXSA-UHFFFAOYSA-N 190.290 1.907 10 50 ADCA in-vitro [N-]=[N+]=NCc1cccnc1 40457271 PPHVFMDULQHSTJ-UHFFFAOYSA-N 134.142 1.892 10 50 ADCA in-vitro Nc1ccc([N+](=O)[O-])cc1 3860644 TYMLOMAKGOJONV-UHFFFAOYSA-N 138.126 1.177 10 50 ADCA in-vitro Nc1sccc1C(=O)NC1CC1 2522259 INQNQYOYQKKZQT-UHFFFAOYSA-N 182.248 1.223 10 50 ADCA in-vitro CCN1CCCc2cc(CN)ccc21 3882748 NFTYECIALPNPKY-UHFFFAOYSA-N 190.290 1.918 10 50 ADCA in-vitro Oc1ccccc1[C@@H]1CCCN1 40442613 LIRAHXXJLSDRSO-VIFPVBQESA-N 163.220 1.817 10 50 ADCA in-vitro CC(=O)CSc1nccs1 40677196 CZSCYAJBYUGOPI-UHFFFAOYSA-N 173.262 1.824 10 50 ADCA CN(C)/N=N/c1ccc(C(=O)O)cc1 1103 GUAZPUYTLMUTMA-ZHACJKMWSA-N 193.206 1.945 10 50 ADCA O=C(O)/C=C/c1ccc(O)c(O)c1 58172 QAIPRVGONGVQAS-DUXPYHPUSA-N 180.159 1.196 10 50 ADCA endogenous,investigational CC(=O)C(=O)c1ccc([N+](=O)[O-])cc1 1529071 WCQBWJSIZYUMDJ-UHFFFAOYSA-N 193.158 1.367 10 50 ADCA in-vitro Nc1ccc(N2CCC2=O)cc1 216711536 DZYOSBHMMCZFBG-UHFFFAOYSA-N 162.192 1.006 10 50 ADCA in-vitro O=c1oc2cc(O)c(O)cc2s1 238725445 IFEMIQVVCZRAKE-UHFFFAOYSA-N 184.172 1.266 10 50 ADCA CN(C)Cc1cc(C=O)ccc1O 19735582 RONWGSMHSGHRJS-UHFFFAOYSA-N 179.219 1.266 10 50 ADCA in-vitro CC(C)N1C(=O)CSC1=S 2302695 RDTCWIVFHBFWAI-UHFFFAOYSA-N 175.278 1.255 10 50 ADCA CCc1ccc(O)c(O)c1 2501 HFLGBNBLMBSXEM-UHFFFAOYSA-N 138.166 1.660 10 50 ADCA endogenous,in-man Oc1cccc(Br)c1O 2019194 JPBDMIWPTFDFEU-UHFFFAOYSA-N 189.008 1.860 10 50 ADCA in-vitro CCOC(=O)c1cc(O)cs1 146108372 PJYRWPIPMSMUFE-UHFFFAOYSA-N 172.205 1.630 10 50 ADCA O=C(O)c1cc(O)cs1 13518020 FFIUBSLJPHJUCZ-UHFFFAOYSA-N 144.151 1.152 10 50 ADCA in-vitro CC(C)NCc1ccc(N)cc1 40398208 JFKOYUSYMNIQQA-UHFFFAOYSA-N 164.252 1.767 10 50 ADCA in-vitro COC(=O)c1ccc(CN=[N+]=[N-])nc1 87223971 UDAQXROOFWMMQD-UHFFFAOYSA-N 192.178 1.679 10 50 ADCA Nc1ccc(CC(=O)NC2CC2)cc1 19092559 BCIWCNHOPDDPPK-UHFFFAOYSA-N 190.246 1.090 10 50 ADCA in-vitro Oc1ccc(OC(F)(F)F)cc1O 220406760 FKLFKJZWLIDCGY-UHFFFAOYSA-N 194.108 1.996 10 50 ADCA Oc1cccc2c1CNCC2 14724196 UHEOSCFYXMSUPR-UHFFFAOYSA-N 149.193 1.038 10 50 ADCA in-vitro CC(=O)c1cccc(O)c1O 2573891 HEJLFBLJYFSKCE-UHFFFAOYSA-N 152.149 1.300 10 50 ADCA endogenous,in-man [N-]=[N+]=NCCCCCN 72267058 NESRXKQZCRBRDL-UHFFFAOYSA-N 128.179 1.426 10 50 ADCA in-vitro [N-]=[N+]=NCCOCCN=[N+]=[N-] 22056810 NQEPBRYUGPSVPU-UHFFFAOYSA-N 156.149 1.624 10 50 ADCA in-vitro CCCN1C(=O)CSC1=S 5833685 KKDLWQFJOGDMBI-UHFFFAOYSA-N 175.278 1.257 10 50 ADCA Nc1ccc(OCCNC2CC2)cc1 41205995 JAMQGRVALBLSGM-UHFFFAOYSA-N 192.262 1.400 10 50 ADCA C[N+](C)(C)c1ccc(N)cc1 3832488 MSHIGWWCLPELSB-UHFFFAOYSA-N 151.233 1.466 10 50 ADCA Nc1ccc(-n2ccnc2)cc1 77202 LVOASPZGXNAHJI-UHFFFAOYSA-N 159.192 1.455 10 50 ADCA in-vitro C=CC(=O)Nc1ccc(N)cc1 63063538 WNVPACYPJUPHON-UHFFFAOYSA-N 162.192 1.393 10 50 ADCA [N-]=[N+]=NCCN1CCCCC1 15443135 DIWJLIGHIIHUGP-UHFFFAOYSA-N 154.217 1.783 10 50 ADCA CC(=O)Nc1ccc(O)c(O)c1 1557001 IPFBMHOMTSBTSU-UHFFFAOYSA-N 167.164 1.056 10 50 ADCA in-vitro O=C1CC(=O)c2ccccc21 100012329 UHKAJLSKXBADFT-UHFFFAOYSA-N 146.145 1.456 10 50 ADCA in-vitro [N-]=[N+]=CC(=O)OCc1ccccc1 86012710 JBBKWIFIXPBQGZ-UHFFFAOYSA-N 176.175 1.030 10 50 ADCA C[C@H](Cc1ccc(N)cc1)C(=O)O 44127028 VRWJTABCZGMWOS-SSDOTTSWSA-N 179.219 1.532 10 50 ADCA in-vitro COC(=O)c1cc(O)c(O)cc1C 215582949 QRFAVMFWVGJELZ-UHFFFAOYSA-N 182.175 1.193 10 50 ADCA C[C@H]1COCCN1c1ccc(N)cc1 35774374 WGBSCVXEQLYCGH-VIFPVBQESA-N 192.262 1.494 10 50 ADCA in-vitro COC(=O)CCOc1ccc(N)cc1 38055854 BUXRTYMRNUWARN-UHFFFAOYSA-N 195.218 1.211 10 50 ADCA in-vitro CC[C@H]1SC(=S)N(C)C1=O 1469671 MQVIISRCYKKYBH-SCSAIBSYSA-N 175.278 1.255 10 50 ADCA CN1CCN(c2ccc(N)cc2)C1=O 19093505 KJWAFEWCKMCUMR-UHFFFAOYSA-N 191.234 1.141 10 50 ADCA in-vitro [N-]=[N+]=NC[C@@H]1COC(=O)C1(F)F 169725988 YSKGSJVMCSLFSI-GSVOUGTGSA-N 177.110 1.105 10 50 ADCA CC(C)(Oc1ccc(N)cc1)C(=O)O 2575155 JTARICLTMYASES-UHFFFAOYSA-N 195.218 1.511 10 50 ADCA COc1ccc(N)cc1 4556034 BHAAPTBBJKJZER-UHFFFAOYSA-N 123.155 1.277 10 50 ADCA endogenous,in-man C[C@@H]1CC(C)(C)CC(=O)C1=O 2577992 WEUZZYGESXCTCU-ZCFIWIBFSA-N 154.209 1.581 10 50 ADCA CN(N=O)c1ccc(O)c(O)c1 3870870 XAKAQCMEMMZUEO-UHFFFAOYSA-N 168.152 1.215 10 50 ADCA in-vitro CN1CCN(c2ccc(N)cc2)CC1 166196 MOZNZNKHRXRLLF-UHFFFAOYSA-N 191.278 1.021 10 50 ADCA Nc1ccc(OC[C@H]2CCCO2)cc1 4384329 BDTTYRMUFWQXNJ-LLVKDONJSA-N 193.246 1.827 10 50 ADCA in-vitro CN1CCCc2cc(CN)ccc21 4992594 YWWOJPNCKNCDOR-UHFFFAOYSA-N 176.263 1.528 10 50 ADCA in-vitro O=C(O)c1ccc(O)c(O)c1Cl 59230234 IEKVQMDBVWMVMB-UHFFFAOYSA-N 188.566 1.449 10 50 ADCA in-vitro CCCC(=O)[C@@H]1CCCC(=O)C1=O 122643513 LQGQBGCDAAPEEZ-ZETCQYMHSA-N 182.219 1.294 10 50 ADCA CCc1ccc(N)cc1 12359032 HRXZRAXKKNUKRF-UHFFFAOYSA-N 121.183 1.831 10 50 ADCA in-vitro Oc1ccc(Br)cc1O 2018046 AQVKHRQMAUJBBP-UHFFFAOYSA-N 189.008 1.860 10 50 ADCA in-vitro Nc1nc2cc(Cl)ccc2oc1=O 196593887 GLBMVQYBFMVRLZ-UHFFFAOYSA-N 196.593 1.424 10 50 ADCA C=CO/N=[N+](/[O-])N1CCCC1 1895355 RJWXCQACZTVGIN-VQHVLOKHSA-N 157.173 1.035 10 50 ADCA CC(=O)C(=O)CC(=O)C1CCCCC1 721129217 CLAYDSKJBFXPGB-UHFFFAOYSA-N 196.246 1.684 10 50 ADCA Nc1ccc(N2CCOCC2)cc1 80614 PHNDZBFLOPIMSM-UHFFFAOYSA-N 178.235 1.105 10 50 ADCA in-vitro [N-]=[N+]=NCn1nnc2ccccc21 5520679 LBIHVMNYWHGPBC-UHFFFAOYSA-N 174.167 1.699 10 50 ADCA CN(C)c1ccc(CN)cc1 154092 PDJZOFLRRJQYBF-UHFFFAOYSA-N 150.225 1.211 10 50 ADCA in-vitro CC(=O)c1cc(O)c(O)cc1O 1460500 WCJLAYDOJJYRHF-UHFFFAOYSA-N 168.148 1.006 10 50 ADCA Nc1ccc(OC(CF)CF)cc1 2540322 AKVABIOHSJGFAU-UHFFFAOYSA-N 187.189 1.955 10 50 ADCA Nc1ccc(Cn2cccn2)cc1 170354 ISRYTHBRUSOVAB-UHFFFAOYSA-N 173.219 1.514 10 50 ADCA in-vitro c1ccc2c(c1)NCCN2 332473 HORKYAIEVBUXGM-UHFFFAOYSA-N 134.182 1.524 10 50 ADCA O=c1ccc2ccc(O)c(O)c2o1 57753 ATEFPOUAMCWAQS-UHFFFAOYSA-N 178.143 1.204 10 50 ADCA biogenic,in-vitro O=[N+]([O-])c1cccc(O)c1O 35377344 YHKWFDPEASWKFQ-UHFFFAOYSA-N 155.109 1.006 10 50 ADCA in-vitro NCc1cc(Cl)ccc1O 1628244 PTZMBOCHADEFMC-UHFFFAOYSA-N 157.600 1.504 10 50 ADCA in-vitro CCCCN1C(=O)CSC1=S 1732235 UTUUGODMVOQPEQ-UHFFFAOYSA-N 189.305 1.647 10 50 ADCA COC(=O)/C(=C\O)c1ccc(F)cc1 140661050 TXTDVRNCZMFXTP-TWGQIWQCSA-N 196.177 1.898 10 50 ADCA CN[C@@H](C)Cc1ccc(O)c(O)c1 6020984 NTCPGTZTPGFNOM-ZETCQYMHSA-N 181.235 1.248 10 50 ADCA in-vitro Nc1ccc(N2CCCC2)cc1 319800 URAARCWOADCWLA-UHFFFAOYSA-N 162.236 1.869 10 50 ADCA in-vitro CC(C)C(=O)[C@@H]1CCCC(=O)C1=O 132640105 DQSPCRPWRINOIF-ZETCQYMHSA-N 182.219 1.150 10 50 ADCA CC(C)N=[N+]=[N-] 39221831 OZLTWYYNOLDSIP-UHFFFAOYSA-N 85.110 1.705 10 50 ADCA in-vitro CN1[C@H]2CC(=O)C[C@H]1CC(=S)C2 101094040 DJTUNFKHKJRMDK-BQBZGAKWSA-N 183.276 1.182 10 50 ADCA C[C@H](N)c1ccc(N(C)C)cc1 6733646 VDOKYXHLVQGSJQ-QMMMGPOBSA-N 164.252 1.772 10 50 ADCA in-vitro C[N+](C)(C)CCOc1ccc(N)cc1 95642070 PJNAEOXIFAOLGE-UHFFFAOYSA-N 195.286 1.354 10 50 ADCA O=[N+]([O-])c1c(Cl)ccc2nonc12 1315397 JJXNKZYCHQVCND-UHFFFAOYSA-N 199.553 1.784 10 50 ADCA in-vitro CC1=NN(c2ccc(N)cc2)C(=O)C1 100021821 VNXUPEPDMYVBQY-UHFFFAOYSA-N 189.218 1.381 10 50 ADCA in-vitro CC[C@@H]1SC(=S)N(C)C1=O 1469670 MQVIISRCYKKYBH-BYPYZUCNSA-N 175.278 1.255 10 50 ADCA Nc1ccc(CN2CCOCC2)cc1 19701980 WNYFVEFUHMDIRQ-UHFFFAOYSA-N 192.262 1.101 10 50 ADCA in-vitro CC(=O)c1ccc(O)c(O)c1 900177 UCQUAMAQHHEXGD-UHFFFAOYSA-N 152.149 1.300 10 50 ADCA endogenous,in-man CN(C)Cc1cc(C(=O)O)ccc1O 1671172 HOOAJZWFCABKPZ-UHFFFAOYSA-N 195.218 1.152 10 50 ADCA CC(C)C(=O)Nc1ccc(N)cc1 157653 YZENEPXJSXLINE-UHFFFAOYSA-N 178.235 1.863 10 50 ADCA in-vitro C[C@@H](N)c1ccc(N(C)C)cc1 6733648 VDOKYXHLVQGSJQ-MRVPVSSYSA-N 164.252 1.772 10 50 ADCA in-vitro O=Cc1cc(O)c(O)c(Cl)c1 3351112 RNNPYEYJHJEDLU-UHFFFAOYSA-N 172.567 1.564 10 50 ADCA Nc1ccc(Cn2ccnc2)cc1 1077916 DGHAOTHIDTUSJY-UHFFFAOYSA-N 173.219 1.514 10 50 ADCA in-vivo CCOC(=O)Cc1ccc(N)cc1 157293 CFNDVXUTYPXOPG-UHFFFAOYSA-N 179.219 1.374 10 50 ADCA in-vitro CO/N=[N+](\C)C(C)(C)C 3070189 DRPFNVIPLHKXEG-BQYQJAHWSA-N 131.199 1.441 10 50 ADCA Oc1cc2c(c(O)n1)CCCC2 100026143 KIBWBJZQFURZIF-UHFFFAOYSA-N 165.192 1.372 10 50 ADCA in-vitro CN(C)/N=N/c1ccccc1C(=O)O 156188 IUQFGMCLWBGIIA-ZHACJKMWSA-N 193.206 1.945 10 50 ADCA in-vitro CC(=O)C(=O)CC(=O)c1ccccc1 122641600 YGHJJBLPGDRCEJ-UHFFFAOYSA-N 190.198 1.418 10 50 ADCA [N-]=[N+]=NCCCCC(=O)O 38265336 SBZDIRMBQJDCLB-UHFFFAOYSA-N 143.146 1.552 10 50 ADCA in-vitro COC(=O)/C(=C\O)c1ccccc1F 601008695 SGTXCUWCLPCMBB-VURMDHGXSA-N 196.177 1.898 10 50 ADCA Oc1c(O)c(F)c(F)c(F)c1F 2572594 AQSZAISVBFUJQG-UHFFFAOYSA-N 182.072 1.654 10 50 ADCA in-vitro Oc1cc2ncnc(Cl)c2cc1O 66055145 UNQTWJOLTBKYPZ-UHFFFAOYSA-N 196.593 1.694 10 50 ADCA in-vitro Oc1cc2c(cc1O)NCC2 5161652 VGSVNUGKHOVSPK-UHFFFAOYSA-N 151.165 1.066 10 50 ADCA endogenous,in-man CN[C@@H](C)c1cc(F)ccc1O 34845440 XTPRSPJRKOQDKF-LURJTMIESA-N 169.199 1.812 10 50 ADCA CC(=O)Cc1ccc(O)c(O)c1 2598081 JQXBETDGCMQLMK-UHFFFAOYSA-N 166.176 1.229 10 50 ADCA endogenous,world CCOC(=O)N=NC(=O)OCC 253475994 FAMRKDQNMBBFBR-UHFFFAOYSA-N 174.156 1.752 10 50 ADCA Nc1ccc(OC2COC2)cc1 71791882 MEEYTJFWCZEPMN-UHFFFAOYSA-N 165.192 1.046 10 50 ADCA in-vitro O=C1c2ccccc2-c2c1ccc[n+]2[O-] 188638 GKBLGXGQNWRIKI-UHFFFAOYSA-N 197.193 1.531 10 50 ADCA C[C@H]1C[C@@H](C)CN(C(=O)CN=[N+]=[N-])C1 104702089 WCVDNAGBSVHJEU-OCAPTIKFSA-N 196.254 1.801 10 50 ADCA CC(C)(C)C(=O)[C@H]1CCCC(=O)C1=O 122642334 YLZMSEWKGDUKRY-ZETCQYMHSA-N 196.246 1.540 10 50 ADCA Nc1ccc(-n2cccn2)cc1 158887 CSFIQHZIFKIQNO-UHFFFAOYSA-N 159.192 1.455 10 50 ADCA in-vitro CNC(=O)N(C)c1ccc(N)cc1 125105991 PRAHGOUTCFJSEM-UHFFFAOYSA-N 179.223 1.044 10 50 ADCA Cc1nccn1Cc1ccc(N)cc1 4244872 KWSBIEFIWQOXTF-UHFFFAOYSA-N 187.246 1.822 10 50 ADCA in-vitro CC[C@H]1CCC(=O)C(=O)C1 101368413 CJRJFSXOCHIINX-LURJTMIESA-N 140.182 1.335 10 50 ADCA O=C1CC(=O)c2cc(O)ccc21 147400404 BKBGCIJINOXJAF-UHFFFAOYSA-N 162.144 1.161 10 50 ADCA [N-]=[N+]=N[C@H]1C=CC[C@H](C(=O)O)C1 196664837 LTUSSIYFBSMQDT-WDSKDSINSA-N 167.168 1.716 10 50 ADCA CN(C)CCc1ccc(O)c(O)c1 3635667 XJTVXBWTYZCUJX-UHFFFAOYSA-N 181.235 1.202 10 50 ADCA COCc1ccc(N)cc1 22204322 URSADVDNUKPSIK-UHFFFAOYSA-N 137.182 1.415 10 50 ADCA in-vitro CCOC(=O)c1cccc(O)c1O 161959 RHMQSXRCGOZYND-UHFFFAOYSA-N 182.175 1.275 10 50 ADCA CC(=O)C(=O)CC(=O)c1ccco1 122637087 RPXMMJMTVLTGOL-UHFFFAOYSA-N 180.159 1.011 10 50 ADCA CC(C)OC(=O)c1ccsc1N 2558534 XDZGFDGFDORWCN-UHFFFAOYSA-N 185.248 1.896 10 50 ADCA in-vitro C[C@]12O[C@H]1C(=O)c1ccccc1C2=O 1692518 NNUKDUBCRRYXDC-WDEREUQCSA-N 188.182 1.223 10 50 ADCA CC(=O)C(=O)CC(=O)c1ccoc1C 122640652 TYBMSNPWUSHGDI-UHFFFAOYSA-N 194.186 1.319 10 50 ADCA Cc1ccc(S(=O)(=O)N=[N+]=[N-])cc1 4984589 NDLIRBZKZSDGSO-UHFFFAOYSA-N 197.219 1.994 10 50 ADCA CCN(CC)c1ccc(CN)cc1 2524615 LBSZDWUTQGRQKH-UHFFFAOYSA-N 178.279 1.992 10 50 ADCA in-vitro CC(=O)NCc1ccccc1O 14443921 CLTHXCBZMXABDP-UHFFFAOYSA-N 165.192 1.028 10 50 ADCA Nc1ccc(CCC(=O)O)cc1 283596 WXOHKMNWMKZMND-UHFFFAOYSA-N 165.192 1.286 10 50 ADCA in-vivo CN[C@H](C)c1cc(F)ccc1O 34845443 XTPRSPJRKOQDKF-ZCFIWIBFSA-N 169.199 1.812 10 50 ADCA CCOC(=O)/C(Cl)=C/O 117819303 OQIYGSPEMWMAFA-ARJAWSKDSA-N 150.561 1.188 10 50 ADCA Cc1n[nH]c(Cc2ccc(N)cc2)n1 15635704 VAIGNZQZVNFCIC-UHFFFAOYSA-N 188.234 1.286 10 50 ADCA in-vitro C[C@H](NCCO)c1ccccc1O 4454477 NLCVPEJPVQMCRW-QMMMGPOBSA-N 181.235 1.035 10 50 ADCA CCNCc1cc(F)ccc1O 82724524 DJQOHANZBIQNAC-UHFFFAOYSA-N 169.199 1.641 10 50 ADCA CC(C)C(=O)[C@H]1CCCC(=O)C1=O 132640305 DQSPCRPWRINOIF-SSDOTTSWSA-N 182.219 1.150 10 50 ADCA COc1ccc(N2CCOCC2)cc1 297059 FAAUAMNUAFGPAR-UHFFFAOYSA-N 193.246 1.532 10 50 ADCA in-vitro C[C@H](N)c1ccccc1O 1681067 ZWKWKJWRIYGQFD-LURJTMIESA-N 137.182 1.412 10 50 ADCA in-vitro Clc1ccc2nonc2c1 161280 DGGUUSPCQWWLRM-UHFFFAOYSA-N 154.556 1.876 10 50 ADCA in-vitro COC(=O)c1ccc(O)c(O)c1C 98179755 ONNFZKHTMFVKNY-UHFFFAOYSA-N 182.175 1.193 10 50 ADCA in-vitro O=Cc1cc(Cl)cc(O)c1O 113870206 NIQHATXAPFWWKO-UHFFFAOYSA-N 172.567 1.564 10 50 ADCA Nc1ccc(Oc2ncccn2)cc1 1398397 OYPOTUTZLSXURN-UHFFFAOYSA-N 187.202 1.851 10 50 ADCA in-vitro CN(C)CCCOc1ccc(N)cc1 14630113 MOXSUJYRRRCATL-UHFFFAOYSA-N 194.278 1.599 10 50 ADCA in-vitro CCNCc1ccc(O)c(O)c1 19481611 YZFDMQLPGMVPEH-UHFFFAOYSA-N 167.208 1.207 10 50 ADCA in-vitro C[C@H]1CN(c2ccc(N)cc2)CCO1 22141431 QCCWJOTYPKCPHH-VIFPVBQESA-N 192.262 1.494 10 50 ADCA in-vitro c1ccc2c(c1)NCCCN2 6732196 WFDUOXJKEHADRT-UHFFFAOYSA-N 148.209 1.914 10 50 ADCA in-vitro Oc1ccc(F)c2c1CNCC2 212274404 OSRPLIJUNVHSCR-UHFFFAOYSA-N 167.183 1.177 10 50 ADCA N=C1C=CC(=[N+]2CCCCC2)C=C1 4826546 ABKWGVGUGOOTOS-UHFFFAOYSA-N 175.255 1.770 10 50 ADCA [N-]=[N+]=NC(F)(F)F 106404647 VTWUWWKZOBMMPO-UHFFFAOYSA-N 111.026 1.817 10 50 ADCA CC(=O)OCCc1ccc(O)c(O)c1 5161433 FGJGLFPNIZXRLV-UHFFFAOYSA-N 196.202 1.203 10 50 ADCA biogenic,in-vitro O=C1C(=O)[C@H]2CC[C@H]1c1ccccc12 101047643 DSDLMLZIMHBXQJ-UWVGGRQHSA-N 186.210 1.799 10 50 ADCA Cc1c(/N=N/N(C)C)cnn1C 4952365 YMCXXMCIZHOIGH-MDZDMXLPSA-N 167.216 1.289 10 50 ADCA CCOC(=O)c1ccsc1N 2380484 MKJQYFVTEPGXIE-UHFFFAOYSA-N 171.221 1.507 10 50 ADCA in-vitro [N-]=[N+]=NCC(F)(F)F 42390349 CPPWZBSZQKPQGJ-UHFFFAOYSA-N 125.053 1.859 10 50 ADCA CC(=O)N(C)c1ccc(N)cc1 158151 QFELUFGHFLYZEZ-UHFFFAOYSA-N 164.208 1.252 10 50 ADCA in-vitro Nc1ccc(C[C@H](F)CO)cc1 1857783378 JERGLCYTFBZIKD-QMMMGPOBSA-N 169.199 1.142 10 50 ADCA COc1ccc(N(C)C)cc1 281666 ZTKDMNHEQMILPE-UHFFFAOYSA-N 151.209 1.761 10 50 ADCA in-vitro CN(C)Cc1ccc(N)cc1 1743172 NNCCQALFJIMRKB-UHFFFAOYSA-N 150.225 1.330 10 50 ADCA in-vitro Oc1cccc(Cl)c1O 895820 GQKDZDYQXPOXEM-UHFFFAOYSA-N 144.557 1.751 10 50 ADCA in-vitro COc1ccc(N2CCNCC2)cc1 157604 MRDGZSKYFPGAKP-UHFFFAOYSA-N 192.262 1.105 10 50 ADCA in-vitro CCOCCOc1ccc(N)cc1 5657096 SCFTZBNMULUNNP-UHFFFAOYSA-N 181.235 1.684 10 50 ADCA in-vitro CC(C)(C)C(=O)[C@@H]1CCCC(=O)C1=O 122642125 YLZMSEWKGDUKRY-SSDOTTSWSA-N 196.246 1.540 10 50 ADCA O=C(C(=O)c1ccco1)c1ccco1 1687010 SXPUVBFQXJHYNS-UHFFFAOYSA-N 190.154 1.938 10 50 ADCA in-vitro Cc1ccc(C)c(O)c1O 71129833 RGUZWBOJHNWZOK-UHFFFAOYSA-N 138.166 1.715 10 50 ADCA CSc1nccs1 2570798 VQNOAXZUEKPSJC-UHFFFAOYSA-N 131.225 1.865 10 50 ADCA in-vitro CC(=O)Nc1ccc(N)cc1 152946 CHMBIJAOCISYEW-UHFFFAOYSA-N 150.181 1.227 10 50 ADCA in-vitro CCCOC(=O)c1ccsc1N 2558535 JGOBCSPWYIXHRX-UHFFFAOYSA-N 185.248 1.897 10 50 ADCA C[C@@H](Cc1ccc(N)cc1)[N+](=O)[O-] 34925587 CYYZJAMRNSIRSN-ZETCQYMHSA-N 180.207 1.477 10 50 ADCA in-vitro COC(=O)c1sccc1O 105318 SEMVRXMFCHXUMD-UHFFFAOYSA-N 158.178 1.240 10 50 ADCA NC(=O)N=Nc1ccc(C(=O)O)cc1 256172867 XYVLKKQXBCNPIH-UHFFFAOYSA-N 193.162 1.547 10 50 ADCA COC(=O)c1ccsc1N 115816 DGGJQLCAYQCPDD-UHFFFAOYSA-N 157.194 1.117 10 50 ADCA in-vitro CCNCc1ccc(N(C)C)cc1 2023248 JPQUAUQJXYRDKM-UHFFFAOYSA-N 178.279 1.862 10 50 ADCA in-vitro C[C@H]1NCCc2cc(O)c(O)cc21 4262577 IBRKLUSXDYATLG-ZCFIWIBFSA-N 179.219 1.305 10 50 ADCA endogenous,in-man CN(C)Cc1cc(F)ccc1O 2529907 NEGVGBPSCVOSAI-UHFFFAOYSA-N 169.199 1.593 10 50 ADCA in-vitro [N-]=[N+]=N[C@@H]1C=CC[C@@H](C(=O)O)C1 196664828 LTUSSIYFBSMQDT-PHDIDXHHSA-N 167.168 1.716 10 50 ADCA Nc1ccc(N2CCC(O)CC2)cc1 20267234 BJXPIIDUCADEKU-UHFFFAOYSA-N 192.262 1.230 10 50 ADCA in-vitro Nc1ccc(CN2CCOC2=O)cc1 19841030 WOIBIOHIFPYFSO-UHFFFAOYSA-N 192.218 1.221 10 50 ADCA in-vitro CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)O 100008676 QRVNRYQHRHOJFD-WHFBIAKZSA-N 157.173 1.796 10 50 ADCA C[C@H]1CCC(=O)N1c1ccc(N)cc1 1605289 WVPDRVCSLZCQAW-QMMMGPOBSA-N 190.246 1.784 10 50 ADCA in-vitro Cc1cc(=O)oc2cc(O)c(O)cc12 58125 KVOJTUXGYQVLAJ-UHFFFAOYSA-N 192.170 1.513 10 50 ADCA aggregator,biogenic,in-vitro [N-]=[N+]=N[C@@H]1C=CC[C@H](C(=O)O)C1 196664844 LTUSSIYFBSMQDT-NTSWFWBYSA-N 167.168 1.716 10 50 ADCA Nc1ccc(N2CCCC2=O)cc1 39083 IOMOVAPYJQVJDK-UHFFFAOYSA-N 176.219 1.396 10 50 ADCA in-vitro Nc1ccc(CCCC(=O)O)cc1 389578 RBHLFWNKEWLHBP-UHFFFAOYSA-N 179.219 1.676 10 50 ADCA in-vitro C[C@H](Cc1ccc(N)cc1)[N+](=O)[O-] 34925588 CYYZJAMRNSIRSN-SSDOTTSWSA-N 180.207 1.477 10 50 ADCA in-vitro COc1cccc(O)c1O 391919 LPYUENQFPVNPHY-UHFFFAOYSA-N 140.138 1.106 10 50 ADCA in-vitro CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O 1555410 VNQXSTWCDUXYEZ-LDWIPMOCSA-N 166.220 1.581 10 50 ADCA in-vitro CCCCC(=O)C(C)=O 1663926 FJPGAMCQJNLTJC-UHFFFAOYSA-N 128.171 1.335 10 50 ADCA endogenous,in-man NCc1ccc(N2CCCC2)cc1 2538846 OCVQUKOCFUOCBM-UHFFFAOYSA-N 176.263 1.746 10 50 ADCA in-vitro COC(=O)CCCc1ccc(N)cc1 5318933 CLKHQWJXESOLCJ-UHFFFAOYSA-N 193.246 1.765 10 50 ADCA in-vitro CNc1ccc(N)cc1 4262606 VVYWUQOTMZEJRJ-UHFFFAOYSA-N 122.171 1.311 10 50 ADCA in-vitro O=C1Nc2ccccc2/C1=C\O 101934568 ZRKPUQFDPAIVPD-FNORWQNLSA-N 161.160 1.538 10 50 ADCA O=C1CCc2cc(O)c(O)cc21 35881892 WMDAUVLSCBKCBO-UHFFFAOYSA-N 164.160 1.227 10 50 ADCA in-vitro CNc1ccccc1NC 71773610 UMAPFAAAQBMYNJ-UHFFFAOYSA-N 136.198 1.770 10 50 ADCA O=C(O)c1sccc1O 20357767 RVDUJCGAAPQDBO-UHFFFAOYSA-N 144.151 1.152 10 50 ADCA in-vitro CC[N+]1=C(C)c2ccc(C)n2CC1 245877 RIFOXITWLYQVSB-UHFFFAOYSA-N 177.271 1.652 10 50 ADCA Nc1ccc(NC(=O)C2CC2)cc1 8780031 QKOLSDDMVFYWJC-UHFFFAOYSA-N 176.219 1.617 10 50 ADCA in-vitro O=[N+]([O-])c1ccc(O)c(O)c1 34800312 XJNPNXSISMKQEX-UHFFFAOYSA-N 155.109 1.006 10 50 ADCA endogenous,in-man COc1cc(C(C)=O)cc(O)c1O 2038228 APWNPKIBUXZTOW-UHFFFAOYSA-N 182.175 1.309 10 50 ADCA O=C(O)c1cc(O)c(O)c(Cl)c1 1577483 GGUNECQLDCNDDY-UHFFFAOYSA-N 188.566 1.449 10 50 ADCA in-vitro [N-]=[N+]=NC[C@@H]1CC(F)(F)C(=O)O1 72267069 DZMHURFSQZAGKK-VKHMYHEASA-N 177.110 1.248 10 50 ADCA [N-]=[N+]=NC[C@H]1COC(=O)C1(F)F 169725987 YSKGSJVMCSLFSI-VKHMYHEASA-N 177.110 1.105 10 50 ADCA CCNCc1ccccc1O 19426232 HYQSZSSNBPVQMW-UHFFFAOYSA-N 151.209 1.502 10 50 ADCA in-vitro COC(=O)c1sc(C)cc1O 4039359 PLTCMJBEOCSRII-UHFFFAOYSA-N 172.205 1.549 10 50 ADCA in-vitro CC(C)/C=C1/SC(=S)NC1=O 4775374 ZQDWNNZEZHHLNA-HWKANZROSA-N 187.289 1.674 10 50 ADCA C=CO/N=[N+](\[O-])N1CCCC1 22067490 RJWXCQACZTVGIN-CLFYSBASSA-N 157.173 1.035 10 50 ADCA in-vitro COCCCCN=[N+]=[N-] 158735872 OEKVEERGEZEGRI-UHFFFAOYSA-N 129.163 1.723 10 50 ADCA CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O 1555409 VNQXSTWCDUXYEZ-QUBYGPBYSA-N 166.220 1.581 10 50 ADCA biogenic,in-vitro C[C@@H](NCCO)c1ccccc1O 4454478 NLCVPEJPVQMCRW-MRVPVSSYSA-N 181.235 1.035 10 50 ADCA [N-]=[N+]=NCc1ccc(C(=N)NO)cc1 96032228 QGWFSUCIQWFXEA-UHFFFAOYSA-N 191.194 1.801 10 50 ADCA CC(C)C(=O)c1ccc(O)c(O)c1 1641376 VDQLKIBLTMPAHI-UHFFFAOYSA-N 180.203 1.937 10 50 ADCA in-vitro [N-]=[N+]=NC1CCNCC1 60042148 PKSJRBYCXQPZHB-UHFFFAOYSA-N 126.163 1.049 10 50 ADCA in-vitro Cc1ncn(-c2ccc(N)cc2)n1 66054533 HBAFPUYFVWSDCO-UHFFFAOYSA-N 174.207 1.158 10 50 ADCA in-vitro Cc1cc(CN)c(O)c([N+](=O)[O-])c1 165613909 WHMGPPOUFABNMF-UHFFFAOYSA-N 182.179 1.068 10 50 ADCA [N-]=[N+]=NCCCCCC(=O)O 72267055 JCORXJUUSVCJEP-UHFFFAOYSA-N 157.173 1.942 10 50 ADCA in-vitro C[C@@H]1CCC(=O)N1c1ccc(N)cc1 5550810 WVPDRVCSLZCQAW-MRVPVSSYSA-N 190.246 1.784 10 50 ADCA in-vitro Oc1cccc(F)c1O 164683 DXOSJQLIRGXWCF-UHFFFAOYSA-N 128.102 1.237 10 50 ADCA in-vitro Cn1ccc2cc(N)ccc21 2512959 PGTSGPCXPIFQEL-UHFFFAOYSA-N 146.193 1.761 10 50 ADCA in-vitro COC(=O)c1ccc(CN=[N+]=[N-])o1 42391039 XXNALIJSJJPTEM-UHFFFAOYSA-N 181.151 1.877 10 50 ADCA CNCc1cc(F)ccc1O 82724523 NFRQMEOKZASTGF-UHFFFAOYSA-N 155.172 1.251 10 50 ADCA in-vitro [O-][n+]1onc2cc(Cl)ccc21 161245 DHPQXIQZZCNOLI-UHFFFAOYSA-N 170.555 1.115 10 50 ADCA in-vitro CN(C)Cc1ccccc1O 402558 FUIQBJHUESBZNU-UHFFFAOYSA-N 151.209 1.454 10 50 ADCA Cc1ccc(O)c(O)c1 13512210 ZBCATMYQYDCTIZ-UHFFFAOYSA-N 124.139 1.406 10 50 ADCA endogenous,in-man CC(C)=C1[C@H]2C=C[C@H]1C(=O)C2=O 100940165 UMKWEVHCLDVTPY-RNFRBKRXSA-N 162.188 1.277 10 50 ADCA C[C@H]1CC(C)(C)CC(=O)C1=O 100023844 WEUZZYGESXCTCU-LURJTMIESA-N 154.209 1.581 10 50 ADCA COC(=O)c1sc(Cl)cc1O 34594965 SOMWGXAXPBZMDC-UHFFFAOYSA-N 192.623 1.894 10 50 ADCA CC(=O)C(=O)c1ccccc1 1683675 BVQVLAIMHVDZEL-UHFFFAOYSA-N 148.161 1.458 10 50 ADCA endogenous,in-man Oc1ccc(Cl)cc1O 388291 WWOBYPKUYODHDG-UHFFFAOYSA-N 144.557 1.751 10 50 ADCA endogenous,in-man CCc1cccc(O)c1O 896380 UUCQGNWZASKXNN-UHFFFAOYSA-N 138.166 1.660 10 50 ADCA endogenous,in-man CC(=O)C(=O)CC(=O)C(C)(C)C 122636650 OXFWNEAMLJBSMM-UHFFFAOYSA-N 170.208 1.150 10 50 ADCA CCOC(=O)Nc1ccc(N)cc1 2504750 SABZQUOBNXDLDV-UHFFFAOYSA-N 180.207 1.837 10 50 ADCA in-vitro O=C(O)C(=S)Cc1ccco1 389929 JWGRZUZKIVHWMX-UHFFFAOYSA-N 170.189 1.277 10 50 ADCA CN(C)CCCc1ccc(N)cc1 154060 NEGCVQDVCZWFGK-UHFFFAOYSA-N 178.279 1.763 10 50 ADCA in-vitro Cc1cscc1O 202050616 UCMCVVBYKNQCED-UHFFFAOYSA-N 114.169 1.762 10 50 ADCA Nc1ccc(CN2CCCC2=O)cc1 4245359 RWFPMCRAKVAYMJ-UHFFFAOYSA-N 190.246 1.391 10 50 ADCA in-vitro O=C1CCCCCC1=O 2508021 SLOCIJOTBVAMAJ-UHFFFAOYSA-N 126.155 1.089 10 50 ADCA C[C@H]1C[C@H](C)CN(C(=O)CN=[N+]=[N-])C1 104702095 WCVDNAGBSVHJEU-YUMQZZPRSA-N 196.254 1.801 10 50 ADCA CCC(=O)Nc1ccc(N)cc1 123135 MOUFEEIQCXUUMY-UHFFFAOYSA-N 164.208 1.617 10 50 ADCA in-vitro [N-]=[N+]=NCc1ccccn1 40457270 CETSXNCIBVRWEC-UHFFFAOYSA-N 134.142 1.892 10 50 ADCA in-vitro O=C(O)c1cc2cc(O)c(O)cc2[nH]1 901972 YFTGOBNOJKXZJC-UHFFFAOYSA-N 193.158 1.277 10 50 ADCA endogenous,in-man Nc1c(C(=O)O)sc2ncccc12 161955 HGKGNTBBCCWIRD-UHFFFAOYSA-N 194.215 1.577 10 50 ADCA CCN(N=O)c1ccc(O)c(O)c1 3981827 ZTXUSFPBLYQDDN-UHFFFAOYSA-N 182.179 1.606 10 50 ADCA CN1CCc2c(F)ccc(O)c2C1 212921122 OZSPPBMBJLTKBV-UHFFFAOYSA-N 181.210 1.519 10 50 ADCA C[C@@H]1CN(c2ccc(N)cc2)CCO1 22141429 QCCWJOTYPKCPHH-SECBINFHSA-N 192.262 1.494 10 50 ADCA in-vitro C[C@H]1CNc2ccccc2N1 1681132 PFGRBAYSEQEFQN-ZETCQYMHSA-N 148.209 1.913 10 50 ADCA in-vitro Nc1ccc(OC(F)F)cc1 167204 NDEZTSHWEPQVBX-UHFFFAOYSA-N 159.135 1.870 10 50 ADCA in-vitro Nc1ccc(OCCCC(=O)O)cc1 19797301 ZJXDBOFLMIGAAM-UHFFFAOYSA-N 195.218 1.512 10 50 ADCA in-vitro CCCC(=O)[C@H]1CCCC(=O)C1=O 122643761 LQGQBGCDAAPEEZ-SSDOTTSWSA-N 182.219 1.294 10 50 ADCA O=C(O)C(=S)Cc1cccc(O)c1 408473 CAGDWKIQKRSMCW-UHFFFAOYSA-N 196.227 1.389 10 50 ADCA COC(=O)/C(=C\O)c1cccc(F)c1 169254903 FVDAKYMGTKUXFM-TWGQIWQCSA-N 196.177 1.898 10 50 ADCA CC(C)(CN=[N+]=[N-])C(=O)O 86595096 MCLASWCMAUDQAF-UHFFFAOYSA-N 143.146 1.408 10 50 ADCA CCOC(=O)c1ccc(O)c(O)c1C 238264727 CKLPOQWRVMCOMX-UHFFFAOYSA-N 196.202 1.583 10 50 ADCA C[C@@]12O[C@H]1C(=O)c1ccccc1C2=O 1692517 NNUKDUBCRRYXDC-QWRGUYRKSA-N 188.182 1.223 10 50 ADCA CC1(C)CCC(=O)C(=O)C1 101367532 UADOHFTZVBKURX-UHFFFAOYSA-N 140.182 1.335 10 50 ADCA COc1ncnc2cc(O)c(O)cc12 117706563 WJRJMGINHRAKFU-UHFFFAOYSA-N 192.174 1.050 10 50 ADCA Cc1nccn1-c1ccc(N)cc1 4244867 IEZCMVRWKNEHJB-UHFFFAOYSA-N 173.219 1.763 10 50 ADCA in-vitro [N-]=[N+]=N[C@@H](Cc1ccccc1)C(=O)O 98207967 DIFYSVZHVRAXAV-QMMMGPOBSA-N 191.190 1.993 10 50 ADCA in-vitro CC1(C)CN(c2ccc(N)cc2)C1=O 115506809 JAVORSDDGKMCPH-UHFFFAOYSA-N 190.246 1.642 10 50 ADCA Cc1c[nH]c(CN=[N+]=[N-])c(C)c1=O 58827182 HIJVRYKZCORPCL-UHFFFAOYSA-N 178.195 1.802 10 50 ADCA Cc1cc(=O)oc2c(O)c(O)ccc12 58124 NWQBYMPNIJXFNQ-UHFFFAOYSA-N 192.170 1.513 10 50 ADCA biogenic,in-vitro Oc1ccccc1CN1CCCC1 2897658 XXWYYQVGCPWDHR-UHFFFAOYSA-N 177.247 1.988 10 50 ADCA Oc1cc2cc[nH]c2cc1O 895800 SGNZYJXNUURYCH-UHFFFAOYSA-N 149.149 1.579 10 50 ADCA endogenous,in-man Oc1ccccc1[C@H]1CCCN1 60118197 LIRAHXXJLSDRSO-SECBINFHSA-N 163.220 1.817 10 50 ADCA in-vitro CC1=[N+](C)CCn2c(C)ccc21 270644 FLLFLUQBZFBTID-UHFFFAOYSA-N 163.244 1.261 10 50 ADCA CC(C)(CN)CN=[N+]=[N-] 231461572 ZNIQFUBTPMURTN-UHFFFAOYSA-N 128.179 1.282 10 50 ADCA in-vitro COC(=O)CCc1ccc(N)cc1 1575717 LXHNQRGWWMORLQ-UHFFFAOYSA-N 179.219 1.374 10 50 ADCA in-vitro CCN(CC)Cc1cc(N)ccc1O 56448 KRQUHMFZMVSALZ-UHFFFAOYSA-N 194.278 1.816 10 50 ADCA in-vitro Nc1ccc(CNC2CC2)cc1 40408295 ZQSPJDFQWLYSMD-UHFFFAOYSA-N 162.236 1.521 10 50 ADCA CCOC(=O)N1CCC(N=[N+]=[N-])CC1 1775973685 XJLXHGPCSKGYKJ-UHFFFAOYSA-N 198.226 1.918 10 50 ADCA O=C1CC(c2ccccc2)CC1=O 223375305 VTKXYMCDNZRKPS-UHFFFAOYSA-N 174.199 1.702 10 50 ADCA C[C@]12O[C@@H]1C(=O)c1ccccc1C2=O 1692516 NNUKDUBCRRYXDC-GHMZBOCLSA-N 188.182 1.223 10 50 ADCA [N-]=[N+]=NCC(=O)NC1CCCCC1 60045154 VQWVXWLYRATMFA-UHFFFAOYSA-N 182.227 1.746 10 50 ADCA CN(C)CCc1ccc(N)cc1 2599302 XPKKPVBDOPPWJU-UHFFFAOYSA-N 164.252 1.373 10 50 ADCA in-vitro CN(C)C(=O)CCc1ccc(N)cc1 20221042 CPXLIHMIUJEFPO-UHFFFAOYSA-N 192.262 1.290 10 50 ADCA [N-]=[N+]=NCc1ccc(C(N)=O)cc1 34926226 OBDVLXMWHDCBJG-UHFFFAOYSA-N 176.179 1.596 10 50 ADCA in-vitro CC(C)NC(=O)c1ccc(O)c(O)c1 223142952 VZOXUQWQVFVGNX-UHFFFAOYSA-N 195.218 1.236 10 50 ADCA Cc1cc(O)c(O)c(C(=O)O)c1 15442938 NCLKLKFWHLNSPF-UHFFFAOYSA-N 168.148 1.104 10 50 ADCA O=C(O)CCc1ccc(O)c(O)c1 388044 DZAUWHJDUNRCTF-UHFFFAOYSA-N 182.175 1.115 10 50 ADCA in-man,metabolite Nc1ccc(N2CC3(COC3)C2)cc1 224829259 WLUOCPFXVYOGEH-UHFFFAOYSA-N 190.246 1.105 10 50 ADCA CCN(CCO)c1ccc(N)cc1 404661 WFXLRLQSHRNHCE-UHFFFAOYSA-N 180.251 1.087 10 50 ADCA in-vitro CN(C)c1ccc(/C=C/C(=O)O)cc1 1471033 CQNPVMCASGWEHM-VMPITWQZSA-N 191.230 1.850 10 50 ADCA in-vitro CN(C)Cc1cc([N+](=O)[O-])ccc1O 39233636 GPUZZKFPWZXUSX-UHFFFAOYSA-N 196.206 1.362 10 50 ADCA Cc1cccc(O)c1O 13512198 PGSWEKYNAOWQDF-UHFFFAOYSA-N 124.139 1.406 10 50 ADCA biogenic,in-vivo Nc1ccc(-n2ccccc2=O)cc1 21297787 LXFHLDJQBIZFOP-UHFFFAOYSA-N 186.214 1.420 10 50 ADCA CSCC[C@H](N=[N+]=[N-])C(=O)O 100471299 XNMMVZOTPOSVAH-BYPYZUCNSA-N 175.213 1.503 10 50 ADCA CNCc1ccccc1O 1661167 PVFSNBPKQDSTPP-UHFFFAOYSA-N 137.182 1.112 10 50 ADCA in-vitro CCOC(=O)C(F)(F)N=[N+]=[N-] 140210099 BISKRTIGSBFIQH-UHFFFAOYSA-N 165.099 1.453 10 50 ADCA Oc1cc(F)c(F)cc1O 6091087 WSCBUHJBHHOPRI-UHFFFAOYSA-N 146.092 1.376 10 50 ADCA in-vitro NCc1c(O)cccc1Cl 52904631 DDKHIOXWHDMUEL-UHFFFAOYSA-N 157.600 1.504 10 50 ADCA in-vitro CN(C)c1ccc(/C=C\C(N)=O)cc1 118327521 OQIKSHKHQRDGMI-YVMONPNESA-N 190.246 1.251 10 50 ADCA CCC1=[N+](C)CCn2c(C)ccc21 245883 RQFCFFXTMBSPAH-UHFFFAOYSA-N 177.271 1.652 10 50 ADCA COC(=O)c1cc(C)c(O)c(O)c1C 504210167 QAKMMJACUDPNME-UHFFFAOYSA-N 196.202 1.501 10 50 ADCA [N-]=[N+]=NC[C@H]1CC(F)(F)C(=O)O1 72267068 DZMHURFSQZAGKK-GSVOUGTGSA-N 177.110 1.248 10 50 ADCA CCCNCc1ccccc1O 19519526 NUHMTAQXBQRVOI-UHFFFAOYSA-N 165.236 1.892 10 50 ADCA in-vitro O=Cc1c(F)ccc(O)c1O 113867879 WMIMSXVENWNCNJ-UHFFFAOYSA-N 156.112 1.049 10 50 ADCA C[Si](C)(C)C=[N+]=[N-] 169743355 ONDSBJMLAHVLMI-UHFFFAOYSA-N 114.224 1.164 10 50 ADCA in-vitro Cc1cc(O)c(O)c(O)c1 391740 NYUABOGYMWADSF-UHFFFAOYSA-N 140.138 1.112 10 50 ADCA in-vitro COCCCNc1ccc(N)cc1 3075591 WWKWAATYQKRQMJ-UHFFFAOYSA-N 180.251 1.717 10 50 ADCA C[C@@H]1NCCc2cc(O)c(O)cc21 4027288 IBRKLUSXDYATLG-LURJTMIESA-N 179.219 1.305 10 50 ADCA endogenous,in-man Cc1sccc1O 114540602 MELVCTMNNIGRRP-UHFFFAOYSA-N 114.169 1.762 10 50 ADCA CCC(=O)c1ccc(O)c(O)c1 1691674 HNWIHBDMOYWCGX-UHFFFAOYSA-N 166.176 1.691 10 50 ADCA in-vitro CC(C)(C)OC[C@H](N=[N+]=[N-])C(=O)O 100471296 ZRRGVYBPSOHLJT-YFKPBYRVSA-N 187.199 1.565 10 50 ADCA Oc1ccccc1CN1CCOCC1 21953114 OYLIEVIKIUHKTG-UHFFFAOYSA-N 193.246 1.224 10 50 ADCA C[C@@H]1CNc2ccccc2N1 2044823 PFGRBAYSEQEFQN-SSDOTTSWSA-N 148.209 1.913 10 50 ADCA in-vitro C[C@@H]1COCCN1c1ccc(N)cc1 35774372 WGBSCVXEQLYCGH-SECBINFHSA-N 192.262 1.494 10 50 ADCA in-vitro Cc1ccc2c(c1)C(=O)CC2=O 135781766 OOGJCWRSXJSCJR-UHFFFAOYSA-N 160.172 1.764 10 50 ADCA CCOC(=O)CCc1ccc(N)cc1 38866241 NEXFMPAUGJAIHE-UHFFFAOYSA-N 193.246 1.765 10 50 ADCA in-vitro Cc1cn(-c2ccc(N)cc2)cn1 91682331 PJUPTRYCQKQLCI-UHFFFAOYSA-N 173.219 1.763 10 50 ADCA in-vitro C[C@@H](N)c1ccccc1O 2044831 ZWKWKJWRIYGQFD-ZCFIWIBFSA-N 137.182 1.412 10 50 ADCA in-vitro CC(C)(C)C(=O)OCN=[N+]=[N-] 86012862 MEJGIRNNNFPMOX-UHFFFAOYSA-N 157.173 1.844 10 50 ADCA Nc1ccc(CC(O)=S)cc1 406674 PMLCLUSHCIUJMP-UHFFFAOYSA-N 167.233 1.697 10 50 ADCA CNCc1ccc2c(c1)CCN2C 12370605 QPUPWFNEDMKWGL-UHFFFAOYSA-N 176.263 1.398 10 50 ADCA in-vitro CCCC(=O)c1cc(O)c(O)cc1O 156963 SRUQARLMFOLRDN-UHFFFAOYSA-N 196.202 1.786 10 50 ADCA endogenous,in-man Oc1ccccc1CNC1CC1 12396948 CMASOABZZOLEIE-UHFFFAOYSA-N 163.220 1.644 10 50 ADCA Oc1ccccc1O 13512214 YCIMNLLNPGFGHC-UHFFFAOYSA-N 110.112 1.098 10 50 ADCA endogenous,in-man Cc1ccn(-c2ccc(N)cc2)n1 1442073 GNUWZNUHWMLDSN-UHFFFAOYSA-N 173.219 1.763 10 50 ADCA in-vitro Nc1ccc(OC[C@@H]2CCCO2)cc1 4384328 BDTTYRMUFWQXNJ-NSHDSACASA-N 193.246 1.827 10 50 ADCA in-vitro COC(=O)c1sc(C)c(O)c1O 34238057 LQUSCGORGIWDCU-UHFFFAOYSA-N 188.204 1.254 10 50 ADCA Nc1ccc(CN2CCCC2)cc1 266960 SFEAIUCOZWDYMJ-UHFFFAOYSA-N 176.263 1.865 10 50 ADCA in-vitro Cc1ccc(N2N=S=CC2=O)cc1 334139343 NQHKNMTTYKURAT-UHFFFAOYSA-N 192.243 1.325 10 50 ADCA CN(C)c1ccc2c(c1)CNC2 144897766 HFWZIPSAJZMNML-UHFFFAOYSA-N 162.236 1.356 10 50 ADCA C[C@@H]1c2cc(O)c(O)cc2CCN1C 5082283 RKMGOUZXGHZLBJ-SSDOTTSWSA-N 193.246 1.647 10 50 ADCA endogenous,in-man CCOC(=O)c1c(O)csc1C 195153 ZQPCKKGNETVBMN-UHFFFAOYSA-N 186.232 1.939 10 50 ADCA in-vitro CC(=O)C1C(=O)c2ccccc2C1=O 100080353 SGLKFWMIZOJHCL-UHFFFAOYSA-N 188.182 1.271 10 50 ADCA C=COc1ccc(N)cc1 47331 QCTFMVJQPRXEII-UHFFFAOYSA-N 135.166 1.791 10 50 ADCA in-vitro CN(C)c1ccc(N)cc1 56911 BZORFPDSXLZWJF-UHFFFAOYSA-N 136.198 1.335 10 50 ADCA endogenous,in-vitro Nc1ccc(OCC(F)F)cc1 5933315 LJBLGEVQJBDSGH-UHFFFAOYSA-N 173.162 1.913 10 50 ADCA in-vitro CC(C)=CC[n+]1ccc(CCN)cc1 95221236 PFTFFYOXKFOLSX-UHFFFAOYSA-N 191.298 1.442 10 50 ADCA COC(=O)c1scc(Cl)c1O 34594967 ZJAVQZHWDFGPQG-UHFFFAOYSA-N 192.623 1.894 10 50 ADCA in-vitro CCNCc1c(O)cccc1F 238261096 JHWRLTFUGFHIPR-UHFFFAOYSA-N 169.199 1.641 10 50 ADCA COCCOc1ccc(N)cc1 2030300 DIOBEQCFVVJJBU-UHFFFAOYSA-N 167.208 1.294 10 50 ADCA in-vitro