smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=c1ccn2cn[nH]cc1-2 2356283541 QPGQVBQSAGEFME-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF Cc1nccnc1C[C@@H](O)[C@@H](O)CO 14638248 KIUSNPVZHFRLAJ-BDAKNGLRSA-N 198.222 -0.958 0 1 ABAF biogenic,in-vitro NC(=O)NC(Cc1cnc[nH]1)=C(O)O 69488650 FGOKQNIDQFMELO-UHFFFAOYSA-N 198.182 -0.094 0 1 ABAF endogenous,in-vitro CC1=C[C@H](O)[C@H](O)[C@H]2OC(=O)O[C@H]12 2356380128 RYEUJNKDXDLZBY-VWDOSNQTSA-N 186.163 -0.428 0 1 ABAF OC=c1ccn2nncc12 2356284264 UNKXLLHDYQSWCX-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF NCC[C@H]1COCCC(N)=N1 26578204 ZPHRNAHMHZVACD-LURJTMIESA-N 157.217 -0.519 0 1 ABAF in-vivo C[C@]12C(=O)NC(=O)[C@H]1[C@@H]1CC[C@H]2O1 1772636639 MFTAIYCOICTLKW-BKIHBWCSSA-N 181.191 -0.174 0 1 ABAF C=c1cnc2cc(O)nn12 2356284372 YPYIVNXYVUEMMA-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C[C@H]1OC2=C(NC1=O)C(=O)OCC2 103002885 QYMDEMHOFUKUMT-SCSAIBSYSA-N 183.163 -0.320 0 1 ABAF N[C@H](C(=O)O)[C@@H]1CC(Cl)=[N+]([O-])O1 2356445677 JSFQABXWCIUZGF-OKKQSCSOSA-N 194.574 -0.750 0 1 ABAF C[C@H]1CO[C@H](COCCO)CO1 2356796235 MZPZQPYPVYYSAQ-JGVFFNPUSA-N 176.212 -0.201 0 1 ABAF O=C(O)C/C(=C/[P@@H](=O)O)C(=O)O 535385397 UMYBWZRTMKDYRF-IHWYPQMZSA-N 194.079 -0.103 0 1 ABAF in-vitro C[C@@H]1OC[C@@H]2O[C@H](O)[C@H]2O1 2356712037 LTCOSMMQTHFZMS-VANKVMQKSA-N 146.142 -0.535 0 1 ABAF ONc1nc(NO)nc(NO)n1 6090888 FZVSRQPFVSOCAU-UHFFFAOYSA-N 174.120 -0.725 0 1 ABAF in-vitro CC1=CN(C)C2=N[C@H](N)NC(=O)C2=C1 27426017 BVYZVVHRQPDCLG-VIFPVBQESA-N 192.222 -0.467 0 1 ABAF N[C@@H]1C(=O)CC=C[C@@H]1C(=O)O 59207499 AQGCSVBPRRQXIN-NJGYIYPDSA-N 155.153 -0.457 0 1 ABAF in-vitro CNc1ccc2[nH]c(=O)c(=O)[nH]c2n1 28763523 JGYZXEQSWJSKPW-UHFFFAOYSA-N 192.178 -0.347 0 1 ABAF COC1=C(C(=O)O)[C@@H](C)CO[C@@H]1O 2356717501 TXMKZYZATZZMPU-NVNXEXLPSA-N 188.179 -0.044 0 1 ABAF O=C(O)CN(O)C(=O)O 33821350 LJSQPIOQKDFEKE-UHFFFAOYSA-N 135.075 -0.560 0 1 ABAF in-vivo C/C=C\C1=C(CO)[C@H](O)[C@H]2O[C@@H]2[C@@H]1O 103853275 QVUUTMGAHHMHQA-DDYCZJDFSA-N 198.218 -0.646 0 1 ABAF N[C@@H]1CC(O)C[C@H](N)C1 6761031 ORKQZIAHTZABIG-XEAPYIEGSA-N 130.191 -0.814 0 1 ABAF in-vitro NC(=O)c1c[nH]c(-c2ncc[nH]2)n1 26981199 UTJREURBTBMQPY-UHFFFAOYSA-N 177.167 -0.101 0 1 ABAF OC=c1ncc2cncn12 2356283329 LLQHULLZJFMMIZ-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF N=CNCCCC[C@@H](N)C(=O)O 71754175 UHKHOPGNTXXUHC-ZCFIWIBFSA-N 173.216 -0.235 0 1 ABAF endogenous,in-vitro NC[C@H]1CCCN1N 95535637 GZRUVMZHGHQENJ-RXMQYKEDSA-N 115.180 -0.717 0 1 ABAF O=CNC(CC(=O)O)CC(=O)O 64622181 QXAHNKVDGAGBNU-UHFFFAOYSA-N 175.140 -0.950 0 1 ABAF in-vitro CC=C(C[C@@H](N)C(=O)O)C(=O)O 2356413758 AJGXZBAEOZHOEA-RXMQYKEDSA-N 173.168 -0.181 0 1 ABAF Cc1nc(C[C@H](N)N=O)no1 957756597 CHXUUDJLOCMTQD-SCSAIBSYSA-N 156.145 -0.028 0 1 ABAF CC(=O)C[C@@H]1C[C@@H](O)[C@H](O)CO1 2356799915 PLDQRSPZRNAGLA-BWZBUEFSSA-N 174.196 -0.524 0 1 ABAF N[C@@H](N=O)c1nc[nH]n1 957946644 NOXTYORWCVCQJH-REOHCLBHSA-N 127.107 -0.472 0 1 ABAF O=CN(C=O)c1nnc(S)s1 96934145 WGXIBZJERKMRHJ-UHFFFAOYSA-N 189.221 -0.054 0 1 ABAF O=C1C=CC(=CCO)O1 2356467427 QGILFERGBZSEHB-UHFFFAOYSA-N 126.111 -0.024 0 1 ABAF C=c1ncn2nc(O)cc12 2356617578 JTHRRGRDPSXHHN-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C#C[C@H]1CC(=O)N([C@H](CC)C(N)=O)C1 33966262 NLVDSLZEVKVXBN-JGVFFNPUSA-N 194.234 -0.268 0 1 ABAF NCCCCNN 98207735 VZNAZYIHCOSQCQ-UHFFFAOYSA-N 103.169 -0.811 0 1 ABAF in-vitro C[C@@H](O)C(NC=N)=C(O)O 100389350 SXLTVKKLHPMNSR-GSVOUGTGSA-N 146.146 -0.151 0 1 ABAF endogenous,in-vitro CN1C=[N+](C)CC1 59468718 YMVKNTAICWDCJA-UHFFFAOYSA-N 99.157 -0.398 0 1 ABAF O[C@H]1C=C2CCNC2=C[C@H]1O 100204482 INIJHFWSVNHMDI-JGVFFNPUSA-N 153.181 -0.475 0 1 ABAF in-vitro OCCc1nc2cnncc2[nH]1 586894383 BZOZTCAMGDMFTL-UHFFFAOYSA-N 164.168 -0.112 0 1 ABAF CC[C@H](C(=O)O)[C@H](O)CC(=O)O 95617817 WOBKEWPFNDXDDF-CRCLSJGQSA-N 176.168 -0.067 0 1 ABAF in-man C=C1NN=C(SC)N(N)C1=O 957849893 BSDFZHHIKWWJAI-UHFFFAOYSA-N 172.213 -0.560 0 1 ABAF C[C@]12CC(=O)NC[C@]1(C)CNC2=O 26275307 CLWWOUBDWXFUKW-RKDXNWHRSA-N 182.223 -0.351 0 1 ABAF N#[N+][C@H]1N=C(CC(=O)O)CN1 26375884 FIPDVEHRMZTASP-RXMQYKEDSA-O 155.137 -0.358 0 1 ABAF NOC[C@H]1C[C@H](N)C1 147513111 LKNRREDOTQDVTP-SYDPRGILSA-N 116.164 -0.386 0 1 ABAF OC=c1ccn2ncnc12 2356524401 CQEMSWITGMLLBR-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF C=c1nnc2c(O)ccn12 2356700461 NCEPDGXIKKLSRA-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF c1ncnnn1 64624471 ZFXBERJDEUDDMX-UHFFFAOYSA-N 82.066 -0.733 0 1 ABAF in-vitro O=C(O)/C=C/C1=CC=C[C@@H](O)[C@H]1O 64624819 AEUBLTTWYCDTGM-HZMPTLLJSA-N 182.175 -0.155 0 1 ABAF in-vitro C[P@@](=O)(O)[C@]1(O)C[C@@H](N)C1 101514201 HUOKOKUZUHBRQT-SYDPRGILSA-N 165.129 -0.304 0 1 ABAF CCCS(=O)(=O)C[C@@H](N)N=O 958567053 FJEGTGDPEMNCRO-YFKPBYRVSA-N 180.229 -0.138 0 1 ABAF Nc1cc2c3c(c1O)N=CC=3CCN=2 2356427272 UTRVSXOLOJTIAD-UHFFFAOYSA-N 187.202 -0.136 0 1 ABAF C=c1nnn2ccc(O)c12 2356625286 GYKWUDOPIJDVQW-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF N[C@@H](CC(=O)N1CCOCC1)N=O 957697779 UQSOIDHDYPIHHO-ZCFIWIBFSA-N 187.199 -0.714 0 1 ABAF CC/C=C1\NNC(=S)N1N 957883987 FNFZFFWUHWNJSB-ONEGZZNKSA-N 158.230 -0.194 0 1 ABAF O=C1NC(=O)C(=C2CCOC2=O)N1 1857741970 MBAHDQHEBHYEAF-UHFFFAOYSA-N 182.135 -0.973 0 1 ABAF O=c1ccn2[nH]ccnc1-2 2356316722 KVWFVPXFZSTIPK-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF C[C@H](O)C=C[C@]1(O)CO[C@H](C)[C@@H]1O 2356496524 WVNQHQYHHHQGLQ-KZVJFYERSA-N 188.223 -0.566 0 1 ABAF OC=c1ncn2ccnc12 2356752249 UOCQMLUXEPKQTD-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF CC(=CCO)C[C@@H](N)C(=O)O 2356504496 UHJUDIZEJLVXPU-ZCFIWIBFSA-N 159.185 -0.273 0 1 ABAF C=c1ccn2oc(=N)nc12 2356283564 SFJGYDOVYFJUIU-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF CCCN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O 28476055 SGCUBGMIPHDTJO-JQCXWYLXSA-N 187.239 -0.993 0 1 ABAF Oc1n[nH]c(O)c2nnnc1-2 104108062 NYSPSHXXTUNXCU-UHFFFAOYSA-N 153.101 -0.889 0 1 ABAF NC(=O)c1ccc([C@@H](N)N=O)cn1 957756793 QABFHYAVHZSRCR-LURJTMIESA-N 180.167 -0.096 0 1 ABAF CC(=O)CC(=O)CC(=O)C(=O)O 100072778 VAKFRAZWNDUNDE-UHFFFAOYSA-N 172.136 -0.422 0 1 ABAF in-vitro COC1=C(O)C(=O)N(C)C1=O 238782707 VHASVHOWTMVTBC-UHFFFAOYSA-N 157.125 -0.599 0 1 ABAF C=c1ncn2c(O)ncc12 2356354903 AIZFITPRUVJUGV-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=c1cnn2cnc(O)c12 2356283073 CMSHYCQVRDLTOY-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF OC=c1nnn2cccc12 2356283747 AGPHUMDNDYOOQO-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF O=c1cc[nH]c(-c2nn[nH]n2)c1O 1857631746 RSNKFMLWCDXDOX-UHFFFAOYSA-N 179.139 -0.739 0 1 ABAF N=C1SCCN1N 39438830 FUCUARVTTWOPNK-UHFFFAOYSA-N 117.177 -0.156 0 1 ABAF N[C@H]1C(=O)CSC1=S 71789501 BQIMNGXNDOWOBT-VKHMYHEASA-N 147.224 -0.043 0 1 ABAF CCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1CO 87722651 DTUBZWJLYNQNGD-BGZDPUMWSA-N 189.255 -0.911 0 1 ABAF O[C@@H]1C=C2CCNC2=C[C@H]1O 100204477 INIJHFWSVNHMDI-HTQZYQBOSA-N 153.181 -0.475 0 1 ABAF in-vitro O=C(O)[C@@H]1C[C@H]([18F])CN1 100658254 ZIWHMENIDGOELV-YFVVWXJXSA-N 132.125 -0.229 0 1 ABAF NC1=NC(S)=NC2=NC=N[C@@H]12 5838561 NIWFQWFNIQNBFO-REOHCLBHSA-N 167.197 -0.548 0 1 ABAF in-vitro N#CN[N+](=O)[O-] 104594938 ZNPKAOCQMDJBIK-UHFFFAOYSA-N 87.038 -0.751 0 1 ABAF CC(=CCO)C[C@H](N)C(=O)O 2356504495 UHJUDIZEJLVXPU-LURJTMIESA-N 159.185 -0.273 0 1 ABAF NNC=C(O)CCC(O)=CNN 2356823678 GNQJBOBRVLPOKI-UHFFFAOYSA-N 174.204 -0.508 0 1 ABAF C[C@H](CC[C@H](N)C(=O)O)NC(=N)N 6468839 AATIXZODJZMQQA-UHNVWZDZSA-N 188.231 -0.950 0 1 ABAF in-vitro N=c1ccn2ccc(=O)n12 2356607186 CNIQKZFIVFWBPT-UHFFFAOYSA-N 135.126 -0.684 0 1 ABAF CC(C)[C@H](N)C(O)O 33791028 DGPFFTCLBDZSBH-BYPYZUCNSA-N 119.164 -0.720 0 1 ABAF in-vitro O=C(O)C/C=C1\NNC(=O)N1 958574786 FGWSOQIYMRSCSD-IWQZZHSRSA-N 157.129 -0.880 0 1 ABAF O=c1ccn2[nH]cncc1-2 2356778949 HWUVICVYQJVZGN-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF C[P@](N)(=O)O 58649976 XQJNSUNTLIFUSQ-UHFFFAOYSA-N 95.038 -0.240 0 1 ABAF in-vitro C[C@H](O)C(NC=N)=C(O)O 100389353 SXLTVKKLHPMNSR-VKHMYHEASA-N 146.146 -0.151 0 1 ABAF endogenous,in-vitro N=C(N=O)[C@@H]1C(N)=NON1O 169687907 FTKGBMCKJZZCGG-PVQJCKRUSA-N 159.105 -0.993 0 1 ABAF C[C@@H]1C[C@@H](NO)N[C@H]1C(=O)O 58626722 PEFGUPQPFCDBPY-UOWFLXDJSA-N 160.173 -0.626 0 1 ABAF in-vivo COC(=O)[C@@H]1[C@@H](C)N1C 73335124 RQTKQDQOBBACGS-GXFGBBIGSA-N 129.159 -0.138 0 1 ABAF [O][S@@](=O)O 263614881 XPRXJFAFJFZWTC-UHFFFAOYSA-N 81.072 -0.446 0 1 ABAF in-vitro N[C@H](N=O)c1ncon1 957756893 ZJAKHRFMVAXMLT-UWTATZPHSA-N 128.091 -0.207 0 1 ABAF CNC1=C[C@@]2(CC1)OC(=O)C[C@H]2O 2356843442 NLPQFSHUPQWZDP-VXNVDRBHSA-N 183.207 -0.070 0 1 ABAF NC[C@@H](F)CP(=O)(O)O 223148915 RXCPDPLWAQULQX-GSVOUGTGSA-N 157.081 -0.539 0 1 ABAF CCCC[PH](O)(O)CC(=O)CN 169713850 YCKGKHAKDACWFY-UHFFFAOYSA-N 195.199 -0.121 0 1 ABAF C[C@]1(O)C[C@H](O)[C@@]2(O)C=CN=C[C@@H]12 2356330660 NYACVKGWGQHMFG-XSPKLOCKSA-N 183.207 -0.553 0 1 ABAF O=CNC(CCC(=O)O)=C(O)O 69488745 SUICUWAJDMSJFT-UHFFFAOYSA-N 175.140 -0.118 0 1 ABAF endogenous,in-vitro C=c1nc2o[nH]c(=C)c-2n1 2356516246 QEESCIVSLOGCPH-UHFFFAOYSA-N 135.126 -0.677 0 1 ABAF NC(=O)[C@@H](N)Cc1ccc(O)cn1 1645829 YYKSPECTEPGNCJ-ZETCQYMHSA-N 181.195 -0.858 0 1 ABAF C=c1c(=N)oc2nccn12 2356283774 AVQDPNNAYAOHNG-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF CN1C=CN[C@@H]1N 100853334 WROBYCYNMXUQJA-BYPYZUCNSA-N 99.137 -0.765 0 1 ABAF C=C1C=CC(=O)N(CCN)N1 957698216 PTXSHFURMXFKMH-UHFFFAOYSA-N 153.185 -0.638 0 1 ABAF O=CN(O)C[C@@H]1C[C@H]1P(=O)(O)O 13686193 UQUOLLQTLQTTFU-CRCLSJGQSA-N 195.111 -0.600 0 1 ABAF C/C=C\[S@](=O)C[C@@H](N)C(=O)O 14680221 OKYHUOHBRKWCQJ-MEWPCDJXSA-N 177.225 -0.319 0 1 ABAF endogenous,in-man CNC(=O)N(O)C(=O)O 104607867 JYJKPWSLFOBPPG-UHFFFAOYSA-N 134.091 -0.305 0 1 ABAF CC[C@@H](O)N1CC[C@H]1C(=O)O 238776225 WZZMBPRDBKYFMA-NTSWFWBYSA-N 159.185 -0.126 0 1 ABAF CN1CC=CS1(=O)=O 299835656 MGRWDAVEFXSRQB-UHFFFAOYSA-N 133.172 -0.225 0 1 ABAF CO[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26156189 OTKUMPFAUPUORD-CXNFULCWSA-N 194.252 -0.823 0 1 ABAF C=c1ccc2nnc(O)n12 2356488120 ZLVVZPNVVOVPSN-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CSc1n[n+](C)cc(N)c1N 1652373 XWAXPZHSYLLNIH-UHFFFAOYSA-O 171.249 -0.208 0 1 ABAF N[C@@H](Cn1ccccc1=O)N=O 957691078 HFUYWLQXUIFMDJ-ZCFIWIBFSA-N 167.168 -0.101 0 1 ABAF CN1O[C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2C1=O 58548798 VHRVXMYYGOQSQF-YWIQKCBGSA-N 182.223 -0.101 0 1 ABAF CC[C@@H](C)[C@H](N)[C@@H](O)P(=O)(O)O 66074646 RCVDFPHUNFZXIF-SRQIZXRXSA-N 197.171 -0.144 0 1 ABAF C[P@](=O)(O)CC(=O)CC(=O)O 3581252 MZTALSPOBPYJPG-UHFFFAOYSA-N 180.096 -0.070 0 1 ABAF in-vivo CN1C=CN[C@H]1N 100853336 WROBYCYNMXUQJA-SCSAIBSYSA-N 99.137 -0.765 0 1 ABAF N=C(CO)C(=O)O 33754121 MUHXUPVPXJXCGV-UHFFFAOYSA-N 103.077 -0.917 0 1 ABAF in-vitro N[C@H](/C=C/C(=O)O)C[C@@H]1CCNC1=O 146379090 DGQBDXFRBIXHDR-FJZRIBRESA-N 198.222 -0.519 0 1 ABAF in-vitro N[C@]1(C(=O)O)C[C@H]([18F])C1 101525552 NTEDWGYJNHZKQW-DGMDOPGDSA-N 132.125 -0.100 0 1 ABAF C=c1cc(O)c2cnnn12 2356479885 HJQFCECBNJKQTG-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C[C@@H](O)[C@H](O)C=C1C=CC(=O)O1 2356513402 YDQIPYXHPWYUHB-IYSWYEEDSA-N 170.164 -0.275 0 1 ABAF O=c1ccc2cn[nH][nH]c1=2 2356283552 RGSANYOLZWJNGS-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF N=CN[C@H](Cc1c[nH]cn1)C(=O)O 69488493 FCJOZCKZXDHABX-ZCFIWIBFSA-N 182.183 -0.398 0 1 ABAF endogenous,in-vitro O=C1C[C@@H]2OCCC2=NN1 18510111 ZYOZNCVLJZWAJU-YFKPBYRVSA-N 140.142 -0.349 0 1 ABAF COC(=O)[C@H]1C[C@@H]2N[C@H]1CC[C@H]2O 36079880 RBNCUEUQSXNQHU-DKXJUACHSA-N 185.223 -0.339 0 1 ABAF OB1OCCO1 169748486 ZBEDLGKSWBORBS-UHFFFAOYSA-N 87.871 -0.990 0 1 ABAF in-vivo O=c1ccoc(=O)o1 199657111 AHSQQRNJXRQXFN-UHFFFAOYSA-N 114.056 -0.407 0 1 ABAF O=[N+]([O-])O[C@@H]1CO[C@H]2CCO[C@@H]21 27714783 GJDRZSIMCRVZLH-JKUQZMGJSA-N 175.140 -0.249 0 1 ABAF Nc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-] 100804426 JVTREGZZEKECKJ-UHFFFAOYSA-N 196.141 -0.777 0 1 ABAF CN1O[C@@]2(CC1=O)CN1CC[C@H]2C1 13781547 YFTJRDXLHDIWOI-CBAPKCEASA-N 182.223 -0.146 0 1 ABAF CO[PH](O)(O)OCC(=O)O 42988971 PTQJHSSUXHVCKD-UHFFFAOYSA-N 172.073 -0.872 0 1 ABAF C[C@H](O)[C@@H](O)C=C[C@H]1NC=CO1 2356386401 HTZRIYDTCTWCDB-FXQIFTODSA-N 171.196 -0.299 0 1 ABAF COC1=C(C(=O)O)[C@H](C)CO[C@@H]1O 2356717504 TXMKZYZATZZMPU-VHWMUFPASA-N 188.179 -0.044 0 1 ABAF O=P(O)(O)OC[C@@H]1CC[C@@H](O)O1 98208046 DOJAXCJBQVATEM-WHFBIAKZSA-N 198.111 -0.407 0 1 ABAF in-vitro NCC1CC(=O)CC(=O)C1 169713049 MGNRYCZKSOWXIP-UHFFFAOYSA-N 141.170 -0.117 0 1 ABAF NCC[C@@H]1COCCC(N)=N1 26578203 ZPHRNAHMHZVACD-ZCFIWIBFSA-N 157.217 -0.519 0 1 ABAF in-vivo CNC[P@](=O)(O)CN 299865244 TUJNKYIUSPIALN-UHFFFAOYSA-N 138.107 -0.650 0 1 ABAF CCNP(=O)(O)O 29334790 CHKLMRVHXLBIHM-UHFFFAOYSA-N 125.064 -0.311 0 1 ABAF in-vitro CCOc1nonc1S(N)(=O)=O 299839738 SYHZYRDSLPOTDB-UHFFFAOYSA-N 193.184 -0.884 0 1 ABAF CC(C)NC(=O)[C@H]1O[C@@H]1C(=O)O 163773036 TUCJSPWHUNQPEP-WHFBIAKZSA-N 173.168 -0.637 0 1 ABAF C=[S@](C)(O)=NC(=O)CN 957902454 BALNERCUTCEFDR-SECBINFHSA-N 150.203 -0.656 0 1 ABAF CCCN[C@@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O 28476052 SGCUBGMIPHDTJO-FNCVBFRFSA-N 187.239 -0.993 0 1 ABAF N[C@H]1CC[C@@](N)(C(=O)O)CC1 146398962 NXXVAESNIUKCIV-KBTIHESUSA-N 158.201 -0.330 0 1 ABAF CC1(O)C(C)(O)C(C)(O)C1(C)O 1613120 JLNCKMHGDFDWBC-UHFFFAOYSA-N 176.212 -0.996 0 1 ABAF NC=C(F)C(N)=O 2356555236 NGTAFHCGGAKFLR-UHFFFAOYSA-N 104.084 -0.759 0 1 ABAF N[C@H]1C(=O)CC=C[C@H]1C(=O)O 59207504 AQGCSVBPRRQXIN-INEUFUBQSA-N 155.153 -0.457 0 1 ABAF in-vitro CCOC(=O)[C@@H]1C=NC(N)=NC1=O 100995878 ZIOIYRXZVUBLLM-SCSAIBSYSA-N 183.167 -0.909 0 1 ABAF CO[C@H]1C[C@@](C)(N)[C@@H](O)[C@@H](C)O1 14420676 DXQZAKXNQNBYTD-OOJXKGFFSA-N 175.228 -0.154 0 1 ABAF COC(=O)[C@@H]1[C@H](C)N1C 73335130 RQTKQDQOBBACGS-CNGBTNQNSA-N 129.159 -0.138 0 1 ABAF COC[C@H](N)N=O 957756592 CBVPFXNPSNSCJI-GSVOUGTGSA-N 104.109 -0.316 0 1 ABAF C[C@H](O)C(NC(N)=O)=C(O)O 69488671 QHAUVXQZMBCAQD-REOHCLBHSA-N 162.145 -0.679 0 1 ABAF endogenous,in-vitro COC(=O)/C=C/c1cn[nH]c(=O)c1 28825788 CINDKAZSPVFEDB-NSCUHMNNSA-N 180.163 -0.044 0 1 ABAF C=[S@](C)(O)=NCCN 957902463 IASVRDPLACMJRV-MRVPVSSYSA-N 136.220 -0.183 0 1 ABAF C=c1nc2ncon2c1=C 2356616613 ZBLDWGPRMQPKHQ-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF NCOCCC[C@@H](N)C(=O)O 95068051 YITIUQGIIZGJNJ-RXMQYKEDSA-N 162.189 -0.889 0 1 ABAF C[C@@]1(O)C(=O)N2CCC[C@@H]2[C@@H]1O 169352925 MUYUOIAWLFKIEO-CHKWXVPMSA-N 171.196 -0.897 0 1 ABAF N=c1nc(O)c2c([nH]1)NCN2O 2356821841 GFGDTFNBYGMWMI-UHFFFAOYSA-N 169.144 -0.827 0 1 ABAF C[C@H](O)[C@@H](C)NCCN[C@H](C)CO 253673097 PGVOELKTVXJLNQ-HLTSFMKQSA-N 190.287 -0.684 0 1 ABAF C=c1nc(O)n2ccnc12 2356284250 UBEUGHZDNRDNAE-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C[C@H](O)[C@@H](O)C=C1C=CC(=O)O1 2356513401 YDQIPYXHPWYUHB-FSPLSTOPSA-N 170.164 -0.275 0 1 ABAF CCO[C@]12CCN(C)[C@H]1NC(=O)C2 2356794136 HTMVLFZDOAIJQD-BDAKNGLRSA-N 184.239 -0.057 0 1 ABAF COC/C(S)=C(/N)C(=O)O 103533676 JPINPMIDZIQLCC-ARJAWSKDSA-N 163.198 -0.183 0 1 ABAF in-vitro O=C(O)C/C=C1/NNC(=O)N1 958574785 FGWSOQIYMRSCSD-HNQUOIGGSA-N 157.129 -0.880 0 1 ABAF O=C(Cc1cccs1)NB(O)O 299832100 KXAXIUQKCPYNKV-UHFFFAOYSA-N 185.013 -0.624 0 1 ABAF O=C(O)/C=C/C1=CC(=O)C(O)=C[C@@H]1O 62241116 ZDUUJTSRZWILGW-IPWVHJGXSA-N 196.158 -0.061 0 1 ABAF in-vitro C[C@@]12NC=NC(N)=C1N=CN2 584879852 JNOYFTMTEHAEMU-ZCFIWIBFSA-N 151.173 -0.907 0 1 ABAF in-vitro CC(=O)O[C@@H]1C[C@@H]2N[C@@H]1CC[C@@H]2O 101256342 FSXBMHMVOFJROW-RYPBNFRJSA-N 185.223 -0.197 0 1 ABAF C[C@H](O)C(=O)OP(=O)(O)O 84758964 KNQBPJGKNGURCX-REOHCLBHSA-N 170.057 -0.997 0 1 ABAF in-man CCO[C@@]12CCN(C)[C@@H]1NC(=O)C2 2356794137 HTMVLFZDOAIJQD-DTWKUNHWSA-N 184.239 -0.057 0 1 ABAF CC[C@@H](OP(=O)(O)O)C(=O)O 12503329 OETAGSCBSKODFW-GSVOUGTGSA-N 184.084 -0.041 0 1 ABAF in-vivo CN1CCC=C(c2nnnn2C)C1 13739800 INOQPVRNJBTWPG-UHFFFAOYSA-N 179.227 -0.071 0 1 ABAF CN1CCOc2ncnc(N)c2C1=O 96917778 BNGZFZMCFWDCEA-UHFFFAOYSA-N 194.194 -0.477 0 1 ABAF O=C(O)CC[C@@H](O)C=C(O)C(=O)O 2356317250 APNIDHDQYISZAE-SCSAIBSYSA-N 190.151 -0.261 0 1 ABAF O=C(O)CCNC(=O)O 64622589 NSMPFGWDOGVQDR-UHFFFAOYSA-N 133.103 -0.271 0 1 ABAF in-vitro C[C@@H]1OC[C@@H]2O[C@@H](O)[C@H]2O1 2356712035 LTCOSMMQTHFZMS-DPYQTVNSSA-N 146.142 -0.535 0 1 ABAF NC(=O)c1ccc([C@H](N)N=O)cn1 957756794 QABFHYAVHZSRCR-ZCFIWIBFSA-N 180.167 -0.096 0 1 ABAF N[C@@H](CCSCO)C(=O)O 13353753 WAYHNLGKMVZKIA-BYPYZUCNSA-N 165.214 -0.529 0 1 ABAF in-vitro NCCCCCCNCC(N)=O 103217894 IHPHLKZCRSMOLI-UHFFFAOYSA-N 173.260 -0.420 0 1 ABAF O=C(O)C[C@H]1CNC=N1 142296621 XXSINOSGBVIRNZ-BYPYZUCNSA-N 128.131 -0.539 0 1 ABAF NC1=NON/C1=C(/N=O)N1CCCC1 100425838 DAONZYZUICUVJC-ALCCZGGFSA-N 197.198 -0.175 0 3 ABAF COC(=CC(=O)O)C(=O)O 2356490953 AHJCDQGRYVBQQZ-UHFFFAOYSA-N 146.098 -0.314 0 1 ABAF C=c1[nH]c2cncn2c1=O 2356733095 VNPKFDGWOOLEGN-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF COC(=O)CC(=CC(=O)O)C(=O)O 2356537261 MRNZYUAGJLJQAM-UHFFFAOYSA-N 188.135 -0.355 0 1 ABAF C[C@@](N)(CCCN)OP(O)O 28764652 DEFBQAIRHBCFPU-YFKPBYRVSA-N 182.160 -0.372 0 1 ABAF C[C@H]1NO[C@H]([C@H]2CCNC2)N1 100041251 PSTIPACOMKTMDU-DSYKOEDSSA-N 157.217 -0.608 0 1 ABAF C1OC[C@H]2O[C@H]3COC[C@H]3O[C@@H]12 2356610033 SSCNGZRUIGSXRM-SOSBWXJGSA-N 172.180 -0.432 0 1 ABAF CC[C@@]1(CO)CC(=O)NC1=O 220684744 JDNLIMWIEMRHRE-ZETCQYMHSA-N 157.169 -0.578 0 1 ABAF Cn1cc(C2=C[C@@H](C(=O)O)ON2)cn1 957978284 IVFXQNCJBLIDKP-ZETCQYMHSA-N 195.178 -0.251 0 1 ABAF CC(=O)NC(CC(=O)O)=C(O)O 69488591 IPQCXBDSBRGKPG-UHFFFAOYSA-N 175.140 -0.118 0 1 ABAF endogenous,in-vitro C[C@@H]1CC=C(c2nnn(C)n2)CN1 13739791 MPBNGLHQBREKHS-ZCFIWIBFSA-N 179.227 -0.025 0 1 ABAF CCOC(=O)[C@]1(O)CCC(=O)O1 70455318 YAVWYXFHBSENDI-ZETCQYMHSA-N 174.152 -0.425 0 1 ABAF biogenic,in-vitro CCCNC(=N)NC(=O)NC 70463270 FWWNOPUCHFTIHG-UHFFFAOYSA-N 158.205 -0.150 0 1 ABAF O=C1CCC(=O)N1c1ncc(O)cn1 212372429 VQDCTWWIJIFNBA-UHFFFAOYSA-N 193.162 -0.164 0 1 ABAF OCCc1nc2cnnc(O)c2[nH]1 586894364 BAPULIJFYWEJRY-UHFFFAOYSA-N 180.167 -0.407 0 1 ABAF C[C@H](O)CCCC(=O)NCC(=O)O 1561528254 YAFMZZZZHXVTEJ-LURJTMIESA-N 189.211 -0.262 0 1 ABAF C=c1ncn2c(O)cnc12 2356390200 TWANZPMFOPKBCW-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CC(=CCNC(=N)N)CO 2356456959 YEVAUEKXKYEZAL-UHFFFAOYSA-N 143.190 -0.592 0 1 ABAF CC(C)COC(=O)[C@H](N)O 2356485371 DGPQPKIVMNKCLV-RXMQYKEDSA-N 147.174 -0.537 0 1 ABAF CC(=O)O[C@@H]1CN(C)CCO1 2356446019 VZDTVUQVDDMTIV-SSDOTTSWSA-N 159.185 -0.162 0 1 ABAF COC(=O)[C@@H]1[C@H](C)[N@@]1C 1857623613 RQTKQDQOBBACGS-KZLJYQGOSA-N 129.159 -0.138 0 1 ABAF NCC(CN)CF 59064978 MLGYPSMVMFEFLH-UHFFFAOYSA-N 106.144 -0.511 0 1 ABAF in-vitro C=c1[nH]c2ccnn2c1=O 2356319706 ZMOQNJCONMQJKA-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF CCOC(=O)/C=C\n1ncnn1 40845248 JNQFAANOKKVGDE-ARJAWSKDSA-N 168.156 -0.293 0 1 ABAF C[C@@H](O)C(NC(N)=O)=C(O)O 69488669 QHAUVXQZMBCAQD-UWTATZPHSA-N 162.145 -0.679 0 1 ABAF endogenous,in-vitro O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 100445679 ROWKCXLLOLDVIO-BXKVDMCESA-N 184.147 -0.275 0 1 ABAF O=C(O)C/C=C1\NC=CNC1=O 957723669 LMZHSKQRRWXYQW-KTAJNNJTSA-N 168.152 -0.464 0 1 ABAF C=c1ncn2c(=N)occ12 2356429242 PDPVIDWXLXIHON-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF CC1=CN[C@H](C)C(=O)N1 2356813759 BUILUXASNMUODO-RXMQYKEDSA-N 126.159 -0.044 0 1 ABAF O=C1CC[C@H](O)[C@@H](O)CO1 12495559 QFCPIZSGDXQFDK-WHFBIAKZSA-N 146.142 -0.955 0 1 ABAF in-man,metabolite CON(CCCN(C)C)C(=N)N 45324416 UIOCGQXAAFCVQJ-UHFFFAOYSA-N 174.248 -0.305 0 1 ABAF COc1nc2nccnc2c(=O)n1C 1638978 UFYWFIUNQLHSKU-UHFFFAOYSA-N 192.178 -0.268 0 1 ABAF CCC[C@@H]1OC(=O)C(=O)[C@H]1C(=O)O 914431255 AKWJFOMNTDKSRR-WHFBIAKZSA-N 186.163 -0.018 0 1 ABAF C[C@H](CO)NCCN[C@H](C)[C@@H](C)O 40670158 PGVOELKTVXJLNQ-IWSPIJDZSA-N 190.287 -0.684 0 1 ABAF COc1nnc2n(C)ncnc1-2 14589827 DYNVAFGIYQSOJC-UHFFFAOYSA-N 165.156 -0.282 0 1 ABAF C[C@H]1N=C[C@@H](O)[C@H]1O 36351256 QWXULCZCTYGDOT-WDCZJNDASA-N 115.132 -0.819 0 1 ABAF O=N[N]O 263614309 GFYHTGJRIKYNIP-UHFFFAOYSA-N 61.020 -0.339 0 1 ABAF in-vitro C[C@@H](CO)NCCN[C@@H](C)[C@@H](C)O 29223162 PGVOELKTVXJLNQ-XHNCKOQMSA-N 190.287 -0.684 0 1 ABAF C=C1C=CC(=O)N(CC(=O)O)N1 957698203 JWOXIHHIGCPXOX-UHFFFAOYSA-N 168.152 -0.512 0 1 ABAF O=c1ccc2n[nH]ccn1-2 2356463430 ZHTMWSUYRJACAB-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF N[C@H](CCC(N)(F)F)C(=O)O 26570458 ZWPCGKOBZZZLFE-GSVOUGTGSA-N 168.143 -0.270 0 1 ABAF CC(=O)[C@]1(O)OC(=O)C=C1C 2356832683 JWCZXDAZPZMLAE-SSDOTTSWSA-N 156.137 -0.233 0 1 ABAF COC(=O)[C@@H]1CN2C(=O)C[C@H]2O1 14619939 FVUCXMZNEVFTIL-UJURSFKZSA-N 171.152 -0.883 0 1 ABAF CC(C)[C@H](O)[C@@H]1C[C@@H](O)[C@H](O)O1 82047279 RTKQIQOYYOPPRJ-VGRMVHKJSA-N 176.212 -0.529 0 1 ABAF O=C(O)[C@@H]1CCC([PH](O)(O)O)=N1 169721648 XPGYBWRUJBNCLE-VKHMYHEASA-N 195.111 -0.896 0 1 ABAF n1noo1 255202797 CNTUBXZTTNUMDA-UHFFFAOYSA-N 60.012 -0.337 0 1 ABAF O=C1C[C@@H]2OCCN12 3647972 UBIRCWMYTXDXJX-YFKPBYRVSA-N 113.116 -0.425 0 1 ABAF in-vitro Cn1c(=O)[nH]c2c(cnn2C)c1=N 100859106 CJXLBOVYJGFGBN-UHFFFAOYSA-N 179.183 -0.920 0 1 ABAF CN(O)C(=O)OCCP(=O)(O)O 29059129 DSGQZCWJHDUFSI-UHFFFAOYSA-N 199.099 -0.378 0 1 ABAF CC(C)COC(=O)[C@@H](N)O 238759530 DGPQPKIVMNKCLV-YFKPBYRVSA-N 147.174 -0.537 0 1 ABAF CC[C@H](O)C[SnH3] 196266175 RTKWXJCVDAGKJL-RZFWHQLPSA-N 194.850 -0.459 0 1 ABAF in-vitro O=c1ncc2cc[nH][nH]c1=2 2356744755 HJYBVTJREOTXEH-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF CC(=O)N(O)CCOP(=O)(O)O 36475188 FGEJWGQLPHZPDC-UHFFFAOYSA-N 199.099 -0.667 0 1 ABAF CC(=O)NC(=C(O)O)[C@@H](C)O 69488621 JTRXMYYPJROMOX-GSVOUGTGSA-N 161.157 -0.212 0 1 ABAF endogenous,in-vitro C=C1NC(C(=O)O)=CNC1=O 957718953 HEIWUQVXQJURDL-UHFFFAOYSA-N 154.125 -0.855 0 1 ABAF C[C@@H](CO)NCCN[C@@H](C)[C@H](C)O 29223166 PGVOELKTVXJLNQ-CIUDSAMLSA-N 190.287 -0.684 0 1 ABAF CO[C@@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26156207 OTKUMPFAUPUORD-BNWJMWRWSA-N 194.252 -0.823 0 1 ABAF CN1O[C@H]2C[C@H]3CC[C@H](N3)[C@@H]2C1=O 49803840 VHRVXMYYGOQSQF-KVPKETBZSA-N 182.223 -0.101 0 1 ABAF CN1[C@H]2CC[C@H](O)[C@@H]1C[C@@H]2O 85745352 ZKNMCJMDJTZIFN-XAMCCFCMSA-N 157.213 -0.425 0 1 ABAF COn1cccc1C(N)=O 2356793757 KRVPVDQFASDSBF-UHFFFAOYSA-N 140.142 -0.355 0 1 ABAF CO[C@@H]1S[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O 40676382 OTKUMPFAUPUORD-AZEWMMITSA-N 194.252 -0.823 0 1 ABAF C[C@@H]([C@H](N)N=O)N1CCOCC1 957697769 OOWQXNSQHASTGK-NKWVEPMBSA-N 173.216 -0.242 0 1 ABAF CC=C(CO)[C@H](N)C(=O)O 2356428722 VCNVTZWONCZBGQ-YFKPBYRVSA-N 145.158 -0.663 0 1 ABAF CC(C)CNC[C@H](N)P(=O)(O)O 653861650 BMIDTGOWAMFSGD-ZCFIWIBFSA-N 196.187 -0.306 0 1 ABAF C[C@@H](O)C(=O)SC[C@H](N)C(=O)O 98208776 SRTPBDVCLYHKFK-DMTCNVIQSA-N 193.224 -0.961 0 1 ABAF in-vitro O=c1ccn2[nH]nccc1-2 2356325816 QRJKJIHOJQAWJE-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF C=c1cnc2cc(=N)on12 2356283035 AMESFBIPQXJKBE-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF CC1=C[C@H](O)[C@H](O)[C@H]2OC(=O)O[C@@H]12 2356380130 RYEUJNKDXDLZBY-ZTYPAOSTSA-N 186.163 -0.428 0 1 ABAF CCO[C@@]12CCN(C)[C@H]1NC(=O)C2 2356794208 HTMVLFZDOAIJQD-RKDXNWHRSA-N 184.239 -0.057 0 1 ABAF O[C@H]1C=C2NCCC2=C[C@H]1O 100204473 INIJHFWSVNHMDI-SFYZADRCSA-N 153.181 -0.475 0 1 ABAF in-vitro CC/N=c1/c(O)c(O)/c1=N/CC 101734542 PPZBQMZRFIZZSS-NXZHAISVSA-N 168.196 -0.185 0 1 ABAF NCN=O 148785027 KNELKVOQONUEJI-UHFFFAOYSA-N 60.056 -0.331 0 1 ABAF Cc1nc2c(ncn2CCO)c(=O)[nH]1 17254806 HFWZZPMDKGQWEU-UHFFFAOYSA-N 194.194 -0.580 0 1 ABAF Cc1no[n+]([O-])c1-c1nc(S)n[nH]1 101711375 GGPOFOSRYALACG-UHFFFAOYSA-N 199.195 -0.310 0 1 ABAF C=C1C=CN2C(=N)NNC2=N1 958003380 FLQAKDSFKQSXNS-UHFFFAOYSA-N 149.157 -0.272 0 1 ABAF NNCC[C@@H]1CNC[C@H](C(=O)O)C1 1857572911 KVSANWGJWLQNBW-NKWVEPMBSA-N 187.243 -0.850 0 1 ABAF O=c1ncc2[nH]cc[nH]c1=2 2356283086 DALCEPPEJNZNCF-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF N[C@H](CC=C(Cl)CO)C(=O)O 2356376494 TXBJRTSSBSCLII-RXMQYKEDSA-N 179.603 -0.097 0 1 ABAF N=C(CO)C[S@@](=O)CCCCN 40162390 VUEASHHOUFPCLO-GFCCVEGCSA-N 192.284 -0.514 0 1 ABAF in-vitro CNC(=O)c1nc(C)nc(NC)n1 103197350 FWKJCKSTKDVAEV-UHFFFAOYSA-N 181.199 -0.419 0 1 ABAF O=P(O)(O)OC[C@@H]1C=C[C@@H](O)O1 58631944 BSKKIMXBXBXIKI-WHFBIAKZSA-N 196.095 -0.631 0 1 ABAF in-vitro C[C@H](O)[C@@H](O)C=C[C@@H]1NC=CO1 2356386400 HTZRIYDTCTWCDB-BIIVOSGPSA-N 171.196 -0.299 0 1 ABAF Nc1nc(NO)nc(N2CCCC2)n1 29056936 CRQHGAAKTYSZBM-UHFFFAOYSA-N 196.214 -0.145 0 1 ABAF C=C1C=C(C)N2C(CN)=NNC2=N1 958003373 DVVFJOLHOPLINQ-UHFFFAOYSA-N 177.211 -0.049 0 1 ABAF N=C[PH](O)(O)CCCN 169713857 VTZBVYFXTDMUAY-UHFFFAOYSA-N 152.134 -0.493 0 1 ABAF CC[C@H](O)N1CC[C@@H]1C(=O)O 2356458951 WZZMBPRDBKYFMA-RITPCOANSA-N 159.185 -0.126 0 1 ABAF C[C@@H]1C=C(c2nnn(C)n2)CNC1 13739794 VDKYAJOVAIFMAU-ZCFIWIBFSA-N 179.227 -0.167 0 1 ABAF COB(O)[C@@H](N)CCCCN 263620897 POFYNIGXYSRKTM-LURJTMIESA-N 160.026 -0.891 0 1 ABAF in-vitro C[C@H](COCCO)OCO 584905193 DTSSVYVAVAHLGJ-ZCFIWIBFSA-N 150.174 -0.650 0 1 ABAF in-vitro CN1CCN(C[C@H](N)N=O)CC1 957695407 ZLPKCKDKLRYKMQ-SSDOTTSWSA-N 172.232 -0.715 0 1 ABAF O=C(O)C1=CNC(=C2CC2)NC1=O 957723676 WOSGTMHHBDLVJX-UHFFFAOYSA-N 180.163 -0.320 0 1 ABAF CCCNCCCNC1=NCCN1 26393081 AXEFGEZLWJQUMT-UHFFFAOYSA-N 184.287 -0.075 0 1 ABAF OC[C@@H]1[C@@H](O)CC[C@H]1O 299855841 GUCSQZDNSSBJAW-FPFOFBBKSA-N 132.159 -0.890 0 1 ABAF C=c1nc2oncn2c1=C 2356457966 FMCMQNAFUPRYLW-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF C[C@@H]1O[C@H](O)C[C@H](CO)[C@H]1O 2356672909 BNXOUFNLXOGIOT-VZFHVOOUSA-N 162.185 -0.917 0 1 ABAF NC1N=c2ccccc2=N1 34919930 DERVZEOWPBCBHO-UHFFFAOYSA-N 133.154 -0.818 0 1 ABAF in-vivo CO[C@H]1NC(N)=Nc2nc[nH]c21 27524453 YVKSYEXBVVKPNW-RXMQYKEDSA-N 167.172 -0.396 0 1 ABAF CCS(=O)(=O)c1c(C)no[n+]1[O-] 26989560 UHFZPFGHXQYRQV-UHFFFAOYSA-N 192.196 -0.590 0 1 ABAF NC(=O)CCC(NC=O)=C(O)O 69488744 WQNQRLGCNUDXSC-UHFFFAOYSA-N 174.156 -0.717 0 1 ABAF endogenous,in-vitro CN(C)c1nncc2[nH]nnc12 5543316 FCHFKMLZUBBMHA-UHFFFAOYSA-N 164.172 -0.186 0 1 ABAF COC(=O)CN1C[C@@H]1C(=O)OC 28529996 HMYWTXJDSDVOFH-RUQIKYNFSA-N 173.168 -0.983 0 1 ABAF CS(=O)(=O)C[C@@H](N)N=O 957908119 NBTDPNBGQBPTRX-VKHMYHEASA-N 152.175 -0.918 0 1 ABAF CC[C@]1(CO)CC(=O)NC1=O 220684687 JDNLIMWIEMRHRE-SSDOTTSWSA-N 157.169 -0.578 0 1 ABAF C[PH](O)(O)C1=C[C@@H](N)C1 169720465 PLTLBLBWCQDIKR-SCSAIBSYSA-N 149.130 -0.204 0 1 ABAF Oc1nc2nc3[nH]c(O)nc3[nH]c-2n1 82053166 OWFQFSDBMZXIQJ-UHFFFAOYSA-N 192.138 -0.408 0 1 ABAF N[C@H](Cn1cccn1)N=O 957982786 PVJMUEIEZMXNBD-YFKPBYRVSA-N 140.146 -0.066 0 1 ABAF N#[N+][C@H]1N=CCN1 26285656 OXQVUDYTAUBQDI-VKHMYHEASA-N 97.101 -0.203 0 1 ABAF CCC[C@@H]1CNC(=O)[C@@H]1N 27856042 JRFVNQIHALEMHY-PHDIDXHHSA-N 142.202 -0.140 0 1 ABAF CN(C)C(=O)CC[C@H](N)C(=O)CF 58631539 UABSEKWZZVEQPX-LURJTMIESA-N 190.218 -0.279 0 1 ABAF in-vitro C=C1NC[C@H](C(=O)O)N1 957719056 QTHWITNYEJHUDI-SCSAIBSYSA-N 128.131 -0.896 0 1 ABAF C[C@H]1NO[C@@H]([C@H]2CCNC2)N1 100041259 PSTIPACOMKTMDU-VQVTYTSYSA-N 157.217 -0.608 0 1 ABAF O=c1[nH]c2cc(F)cnc2[nH]c1=O 653888061 RLCAOCMLXJPRFV-UHFFFAOYSA-N 181.126 -0.250 0 1 ABAF C=C1C=Cc2nnc(CN)n2N1 958003435 YDHGVYGVHVSNTO-UHFFFAOYSA-N 163.184 -0.179 0 1 ABAF C=c1nnc2ccc(O)n12 2356387425 SSCOVKXTLVVXBY-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CC[C@@H](C)[C@@H](N)[C@@H](O)P(=O)(O)O 66074649 RCVDFPHUNFZXIF-PBXRRBTRSA-N 197.171 -0.144 0 1 ABAF C[S@](=O)(=S)CCN 102149181 MMOBEVMIJDLKKG-ZETCQYMHSA-N 139.245 -0.679 0 1 ABAF CC1=C[C@H](O)[C@H](O)[C@@H]2OC(=O)O[C@H]12 2356380129 RYEUJNKDXDLZBY-YTLHQDLWSA-N 186.163 -0.428 0 1 ABAF CO[C@@H](CO)[C@]1(O)OC(=O)C=C1C 2356870325 XQAIXLUSZOVBMW-POYBYMJQSA-N 188.179 -0.815 0 1 ABAF C[C@@H]1OC[C@@H]2O[C@H](O)[C@@H]2O1 2356712036 LTCOSMMQTHFZMS-MOJAZDJTSA-N 146.142 -0.535 0 1 ABAF Cc1ncc(C=O)c(C(O)O)c1O 59064949 JCKHHAYDDJCHDQ-UHFFFAOYSA-N 183.163 -0.109 0 1 ABAF in-vitro O=c1nc2c3c(ccc2n[nH]1)=CCCC=3 29547839 STZIVELXXMZOFY-UHFFFAOYSA-N 199.213 -0.327 0 1 ABAF NC(=O)[C@H](N)Cc1ccc(O)cn1 5581212 YYKSPECTEPGNCJ-SSDOTTSWSA-N 181.195 -0.858 0 1 ABAF COC(=O)C1(C(=O)OC)N[C@@H]1C 28530168 RSGQUJKNULRIBJ-SCSAIBSYSA-N 173.168 -0.937 0 1 ABAF CO[C@H]1C[C@H](OC)O[C@H](CO)[C@@H]1O 5812272 XHVNRGJOROHFHV-LXGUWJNJSA-N 192.211 -0.884 0 1 ABAF N=CNC(CC(N)=O)=C(O)O 100389291 MHADAJNBVZTCPR-UHFFFAOYSA-N 159.145 -0.656 0 1 ABAF endogenous,in-vitro Cc1cc(O)n2nc(N)c(N)c2n1 103531918 GYEUSUSQCPGMNV-UHFFFAOYSA-N 179.183 -0.092 0 1 ABAF C=c1cnn2ncc(O)c12 2356284123 OQSZSTCLPSTJIF-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CC1(C)Nc2nc(O)nc(=O)n2[C@@H]1O 2356856755 SDFNUIRNRULFGI-GSVOUGTGSA-N 198.182 -0.961 0 1 ABAF Cn1nnc([C@@]23CCCN(CC2)C3)n1 13725021 XPKJXBGBLWRKCI-VIFPVBQESA-N 193.254 -0.053 0 1 ABAF C[C@@H]1C[C@@H](N(C)O)N[C@H]1C(=O)O 58626720 PGYJBAGGGAUHGV-HSUXUTPPSA-N 174.200 -0.284 0 1 ABAF in-vivo C=c1c(O)cn2nncc12 2356527676 GHZXAAQGVONONH-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF N=CN[C@@H](Cc1c[nH]cn1)C(=O)O 69488494 FCJOZCKZXDHABX-LURJTMIESA-N 182.183 -0.398 0 1 ABAF endogenous,in-vitro O=C(O)[C@@H]1C=CC([N+](=O)[O-])=C[C@H]1O 71789576 QMPXKXHGSZCNNS-PHDIDXHHSA-N 185.135 -0.222 0 1 ABAF O=C1OCC[C@@H]2[C@H](O)C=C(CO)[C@@H]12 2356851012 QCYKRAREOWXMKW-BWZBUEFSSA-N 184.191 -0.541 0 1 ABAF CC[C@@]1(O)C[C@@H]2CC(=O)O[C@@H]2[C@@H]1O 6001698 OGRVWFVCTSPZKH-IZJRFANQSA-N 186.207 -0.176 0 1 ABAF C=c1on2cncc2c1=N 2356283850 DJKGYTKFYUHALF-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=c1cnc2[nH][nH]ccc1=2 2356284545 HRAVIBLPSDUNJS-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF C[C@@H](O)[C@@H](O)C=C1C=CC(=O)O1 2356513403 YDQIPYXHPWYUHB-VDTYLAMSSA-N 170.164 -0.275 0 1 ABAF C=c1ccn2nc(O)nc12 2356744299 TXZHZGZKABMKNM-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=c1cc2nnon2c1=C 2356283716 YHIDBIKOJMSQJZ-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF O=C(O)C[C@@H]1CNC=N1 142296406 XXSINOSGBVIRNZ-SCSAIBSYSA-N 128.131 -0.539 0 1 ABAF CNC1=C[C@]2(CC1)OC(=O)C[C@@H]2O 2356843440 NLPQFSHUPQWZDP-CBAPKCEASA-N 183.207 -0.070 0 1 ABAF C[C@@H](O)Cc1nc2cnnc(O)c2[nH]1 586891156 NDWTWODSLOEBOA-SCSAIBSYSA-N 194.194 -0.018 0 1 ABAF N[C@@H](CN1CCC(O)CC1)N=O 957695227 IGHIUQVSMHGAHL-SSDOTTSWSA-N 173.216 -0.506 0 1 ABAF COC(=O)[C@@H]1CCCCNN1 1857543549 LFZOXTJQDHBJSX-LURJTMIESA-N 158.201 -0.194 0 1 ABAF CN1CCN(NC(=O)S)CC1 1857565795 CFCQSZDUNAYELF-UHFFFAOYSA-N 175.257 -0.212 0 1 ABAF Cc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] 1612309 DOZSFZTUKMQMEQ-UHFFFAOYSA-N 192.178 -0.608 0 1 ABAF CC(=O)N[C@H](CC=CCN)C(=O)O 2356759242 VOLMYNNEVGLNMS-SSDOTTSWSA-N 186.211 -0.519 0 1 ABAF CO[C@@H]1C[C@H](O)O[C@@H](C)[C@@H]1N 13357903 BMCCVEDADUBZPW-WNJXEPBRSA-N 161.201 -0.544 0 1 ABAF O[C@H]1C[C@@H]2CC[C@@H](O)[C@H]1N2 238766314 GXCZZQGJZNJSBW-BNHYGAARSA-N 143.186 -0.768 0 1 ABAF C=c1oc(=N)c2nccn12 2356431295 KNUGSDFMUXSXAI-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=C(O)C1=CN(CCO)[CH]C=C1 2356864919 IARUTNQUAKTSAY-UHFFFAOYSA-N 168.172 -0.019 0 1 ABAF C[C@@]12CNC(=O)C[C@]1(C)C(=O)NC2 26275301 CLWWOUBDWXFUKW-DTWKUNHWSA-N 182.223 -0.351 0 1 ABAF Nc1cc2nc(CCO)[nH]c2cn1 586894737 SIFLWBPZRQONFN-UHFFFAOYSA-N 178.195 0.075 0 1 ABAF NC1=CC[C@H](C(=O)O)CN1 957723660 HAOCMQZLRISLHR-BYPYZUCNSA-N 142.158 -0.519 0 1 ABAF N=C(C[C@H](N)C(=O)O)OC(=O)O 64746602 CBFIQFJPESIKON-REOHCLBHSA-N 176.128 -0.540 0 1 ABAF in-vitro Cn1cc(O)c(=O)cn1 653722444 INYOWEWTQQHQQB-UHFFFAOYSA-N 126.115 -0.514 0 1 ABAF OC=c1ncc2ccnn12 2356283509 QDFNZGYZCKJFJL-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF CN1[C@H]2C[C@@H]3C[C@@H]1[C@@H](O)[C@@H]2O3 138762316 MEGPURSNXMUDAE-BZCSJUTBSA-N 155.197 -0.409 0 1 ABAF Cc1cc(=O)c(O)c(C(N)=O)o1 1857632537 HXZUBGYJZLOAIC-UHFFFAOYSA-N 169.136 -0.247 0 1 ABAF CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1 64624508 ALVCNIYMNWSLKX-LXGUWJNJSA-N 176.212 -0.263 0 1 ABAF in-vitro COCCn1cc(O)c(=O)cc1CO 299855950 BHLBAJKDVOYJAB-UHFFFAOYSA-N 199.206 -0.307 0 1 ABAF COc1nc(=N)[nH]c2c1N(C)[CH]N2C 2356818557 BVGHEJCJTADKFB-UHFFFAOYSA-N 194.218 -0.097 0 1 ABAF Cn1nnc([C@H]2CN3CC[C@H]2C3)n1 13724994 BOEPPGXXIWHPAZ-BQBZGAKWSA-N 179.227 -0.371 0 1 ABAF N[C@]1(C(=O)O)C[C@H]2C[C@@H]1[C@@H]2C(=O)O 29333465 JCGJEPFYMOHIDP-AFCXAGJDSA-N 185.179 -0.491 0 1 ABAF CC(=O)NC(CC(N)=O)=C(O)O 69488589 CMYUGTCMNPZCMS-UHFFFAOYSA-N 174.156 -0.717 0 1 ABAF endogenous,in-vitro N=Cc1nccc(CN)n1 98208440 ZZXLXCRSFIBRMR-UHFFFAOYSA-N 136.158 -0.067 0 1 ABAF in-vitro COC(=O)C[N@@]1C[C@H]1C(=O)OC 1857575613 HMYWTXJDSDVOFH-YLWLKBPMSA-N 173.168 -0.983 0 1 ABAF C[C@H](O)[C@H](NC=N)C(=O)O 69488534 QWSBQCOTSFHBBJ-IMJSIDKUSA-N 146.146 -0.983 0 1 ABAF endogenous,in-vitro COc1nc(=N)[nH]c2c1nc(O)n2C 2356793317 HESAJCAMSAGUBE-UHFFFAOYSA-N 195.182 -0.510 0 1 ABAF CC(C(=O)O)=C(CC(=O)O)C(=O)O 2356444184 NUZLRKBHOBPTQV-UHFFFAOYSA-N 188.135 -0.053 0 1 ABAF O=C(O)C=C(CCC(=O)O)C(=O)O 2356812564 BJYPZFUWWJSAKC-UHFFFAOYSA-N 188.135 -0.053 0 1 ABAF C[S@@](=O)(=S)CCN 58591587 MMOBEVMIJDLKKG-SSDOTTSWSA-N 139.245 -0.679 0 1 ABAF C[C@H]1O[C@H](O)C[C@](C)(N)[C@@H]1O 238782137 OIJZDPGKNVKVBL-UCROKIRRSA-N 161.201 -0.808 0 1 ABAF Cn1occ(C(=O)O)c1=O 14980364 NLEKPZNNZCXTNH-UHFFFAOYSA-N 143.098 -0.324 0 1 ABAF O=C1C=CCN(O)C(=O)N1O 38582622 SZHVOIJDFJEGQF-UHFFFAOYSA-N 158.113 -0.415 0 1 ABAF N[C@]1(C(=O)O)C[C@@H]2C[C@@H]1[C@@H]2C(=O)O 145675099 JCGJEPFYMOHIDP-PQCXHMBBSA-N 185.179 -0.491 0 1 ABAF NC(=O)OCCn1ccnc1 34778376 OVSZLTGJLCLHER-UHFFFAOYSA-N 155.157 -0.022 0 1 ABAF O=C(O)C[C@@H]1C(=O)O[C@@H]1C(=O)O 2356416755 FFECMNQDTNCATK-OKKQSCSOSA-N 174.108 -0.913 0 1 ABAF O=NN1CCCS1(=O)=O 5567027 LBEMSICGMILWFG-UHFFFAOYSA-N 150.159 -0.297 0 1 ABAF N[C@@H](C[C@H]([18F])C(=O)O)C(=O)O 102808989 JPSHPWJJSVEEAX-DIXDPKRGSA-N 164.123 -0.789 0 1 ABAF O=C(O)[C@H]1C[C@H]2C[C@@H]1[C@@H](C(=O)O)N2 28566766 NLXPBTDXNHRYAS-VANKVMQKSA-N 185.179 -0.478 0 1 ABAF C[PH](O)(O)C(=O)CCN 169713841 CGOAIDTXHTWXJC-UHFFFAOYSA-N 153.118 -0.944 0 1 ABAF [O-][n+]1cn[n+]([O-])c2ccccc21 1614205 GTLQQCMKADHZLK-UHFFFAOYSA-N 163.136 -0.498 0 1 ABAF CCC#Cc1c[nH]c(=O)[nH]c1=O 143721393 WMLUAVXIVYIPKK-UHFFFAOYSA-N 164.164 -0.175 0 1 ABAF C[C@@H]1O[C@H](O)C[C@H](CO)[C@@H]1O 2356672908 BNXOUFNLXOGIOT-BNHYGAARSA-N 162.185 -0.917 0 1 ABAF N=C1NC[C@@H](CCC(=O)O)N1 95921438 XWJJYUBXTJRSEQ-SCSAIBSYSA-N 157.173 -0.653 0 1 ABAF in-vitro COC(=O)C1=CN(C)[CH]N1C 2356818502 HMSNUOBOSBTNET-UHFFFAOYSA-N 155.177 -0.003 0 1 ABAF Nc1nncc([C@H]2CN3CC[C@H]2C3)n1 29212462 VEXGOQJJMVZKMY-BQBZGAKWSA-N 191.238 -0.127 0 1 ABAF COC(=O)[C@@H]1[C@@H](C)[N@]1C 1857623615 RQTKQDQOBBACGS-ZDLURKLDSA-N 129.159 -0.138 0 1 ABAF N[C@H](C[C@H]1CCC(=O)[C@@H]2O[C@@H]12)C(=O)O 195431398 KHVZXXWDPSCGEK-KYNKHSRBSA-N 199.206 -0.465 0 1 ABAF [C]1NC=CN1 100079789 ATQYNBNTEXNNIK-UHFFFAOYSA-N 68.079 -0.353 0 1 ABAF in-vitro N[C@H](N=O)c1nc[nH]n1 957946645 NOXTYORWCVCQJH-UWTATZPHSA-N 127.107 -0.472 0 1 ABAF C=c1[nH]n2ccnc2c1=O 2356458450 MBVPNBGHHZWICH-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF CCCS(=O)(=O)C[C@H](N)N=O 958567052 FJEGTGDPEMNCRO-RXMQYKEDSA-N 180.229 -0.138 0 1 ABAF CNC(=O)C=C[S@](C)=O 2356498821 KDUDZRNHMJZXLL-VIFPVBQESA-N 147.199 -0.375 0 1 ABAF C=c1cc2c(=C)nnn2o1 2356294070 FYDMNLJSYKFILS-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CCOC(=O)[C@@H](N)N=O 957756742 MAXWSYFTEPOMCQ-VKHMYHEASA-N 132.119 -0.399 0 1 ABAF O[C@H]1C[C@@H]2C[C@@H](O)C[C@@H]1N2 100827511 MVUIPZFMWQBRCM-VZFHVOOUSA-N 143.186 -0.768 0 1 ABAF endogenous,in-man CC1=C[C@H](O)[C@@H](O)[C@@H]2OC(=O)O[C@H]12 226038928 RYEUJNKDXDLZBY-WNJXEPBRSA-N 186.163 -0.428 0 1 ABAF CC[C@@H](O)C[SnH3] 196266185 RTKWXJCVDAGKJL-FHNDMYTFSA-N 194.850 -0.459 0 1 ABAF in-vitro COC(=O)C(=CC(=O)O)CC(=O)O 2356441720 BRYKYSQCLNCYQW-UHFFFAOYSA-N 188.135 -0.355 0 1 ABAF C=c1cnc2ncc(O)n12 2356760417 ICZNAVZHCBPNLG-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=C(O)[C@@H]1[C@@H]2CC[C@@]3(COC(=O)[C@@H]13)O2 340795 ZTNJBIVXMUDZMQ-VODXULPGSA-N 198.174 -0.208 0 1 ABAF CC(C)[C@@H](O)[C@@H]1C[C@@H](O)[C@@H](O)O1 82047284 RTKQIQOYYOPPRJ-CWKFCGSDSA-N 176.212 -0.529 0 1 ABAF N[C@@H](CC1=CC=C(O)[C@@H](O)C1)C(=O)O 98209476 RUANPLXTEPCNMW-XPUUQOCRSA-N 199.206 -0.079 0 1 ABAF in-vitro C=C1C=C(NN)N2NC=NC2=N1 958006932 QOQQPKVHMAGTRE-UHFFFAOYSA-N 164.172 -0.977 0 1 ABAF CO[C@H](CO)[C@]1(O)OC(=O)C=C1C 2356870324 XQAIXLUSZOVBMW-HTRCEHHLSA-N 188.179 -0.815 0 1 ABAF CCN[C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O 36351323 AWNXRLQSHNQYNX-NXRLNHOXSA-N 189.255 -0.913 0 1 ABAF C[C@H]1C[C@@H](N)N[C@@H]1C(=O)O 19331241 ZELPFFKOULVLMW-YUPRTTJUSA-N 144.174 -0.646 0 1 ABAF in-vivo C[C@]1([C@H](N)C(=O)O)CC[C@H]1C(=O)O 96905082 FFMDBPCCMUXCED-UUEMRFSQSA-N 187.195 -0.101 0 1 ABAF C[C@@H]1O[C@H](O)C[C@@H](CO)[C@H]1O 2356672907 BNXOUFNLXOGIOT-AXMZGBSTSA-N 162.185 -0.917 0 1 ABAF NC(N)C1=NCCC1 169724844 QYLUSEDRYSKPJS-UHFFFAOYSA-N 113.164 -0.535 0 1 ABAF NCCCC[C@H](NC(=O)O)C(=O)O 112988539 FRLGFEJDRMTGHL-YFKPBYRVSA-N 190.199 -0.164 0 1 ABAF in-vitro C[C@H]1C[C@@H](NO)N[C@@H]1C(=O)O 12501860 PEFGUPQPFCDBPY-LMVFSUKVSA-N 160.173 -0.626 0 1 ABAF in-vivo CN1CCC=C(c2nnn(C)n2)C1 13739812 KDQWNBTXQJNVOX-UHFFFAOYSA-N 179.227 -0.071 0 1 ABAF C=C1NCC[C@@H](C(=O)O)N1 144441887 FPZMPGPGYQUWQS-YFKPBYRVSA-N 142.158 -0.506 0 1 ABAF C=c1nc2c(=C)onc2[nH]1 2356283221 IMDURSKRTJDJLP-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF C=c1cnn2oc(=N)cc12 2356641283 KUOZWXRTHXGZIY-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=c1ncc2c[nH]ccn1-2 2356449310 IBXZPXLSLLGLJM-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF C=c1c(O)cc2cnnn12 2356747697 QYGONTBRZKRRGE-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C[C@H]1CO[C@@H](COCCO)CO1 2356796237 MZPZQPYPVYYSAQ-YUMQZZPRSA-N 176.212 -0.201 0 1 ABAF C=CC1=C[C@@H](O)OC1=O 5157611 RQZSMDBBVOOYQY-YFKPBYRVSA-N 126.111 -0.026 0 1 ABAF CCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26716883 AWNXRLQSHNQYNX-ANZWQOBJSA-N 189.255 -0.913 0 1 ABAF N=C(N)[C@H]1C=CCN1 71294674 BPWCPNGTHAAMLW-SCSAIBSYSA-N 111.148 -0.550 0 1 ABAF O=C1NC(=O)[C@H]2[C@H](O)C=CC[C@@H]12 104365129 MLJWDNXRMUBJJU-HSUXUTPPSA-N 167.164 -0.804 0 1 ABAF in-man O=C1OCC[C@@H]2C=C[C@](O)(CO)[C@H]12 2356814877 CLZYRESTDNJHFA-ZKWXMUAHSA-N 184.191 -0.541 0 1 ABAF N[C@@H](CN1CCOCC1)N=O 957697777 UECPDYBXUYCWQQ-ZCFIWIBFSA-N 159.189 -0.630 0 1 ABAF C=Cc1c(C(=O)O)[nH]c(=O)[nH]c1=O 95921425 HSXVSUXAHMUYQD-UHFFFAOYSA-N 182.135 -0.596 0 1 ABAF in-vitro CC(C)S(=O)(=O)C[C@@H](N)N=O 957902515 WDVMAMANYJHXMK-YFKPBYRVSA-N 180.229 -0.139 0 1 ABAF OC=c1cnc2nccn12 2356284117 OBNVXMQVPRLJJG-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF O=C(O)c1ccc(O)[n+]([O-])c1 103551253 PQTDJLRPWRPPLV-UHFFFAOYSA-N 155.109 -0.276 0 1 ABAF in-vitro O=c1ncc2ccc[nH]n1-2 2356442965 WBOSGKMBLMPOPA-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF C1COC(N2CCOCC2)=N1 26391984 ICFHSWCDTICIIC-UHFFFAOYSA-N 156.185 -0.295 0 1 ABAF C=c1ccc2noc(=N)n12 2356283949 HYASXKUTSBSDMR-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF C[C@H]1COC(=O)[C@@]1(O)[C@@H](C)O 13461074 AAMXRZJYSRMQQF-BFHQHQDPSA-N 160.169 -0.709 0 1 ABAF C=c1ncc2c(O)ncn12 2356403317 FZXVEGHWVBBCNR-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CNC(=N)NCCCCN 3645184 CEZLGLLDSAKBNX-UHFFFAOYSA-N 144.222 -0.531 0 1 ABAF endogenous,in-man C=C1NC(=O)[C@H]([C@H](C)OC)N(C)C1=O 473148678 GXNDDRVCUBWYBN-BQBZGAKWSA-N 198.222 -0.508 0 1 ABAF N=C(N)[C@@H]1C=CCN1 71294675 BPWCPNGTHAAMLW-BYPYZUCNSA-N 111.148 -0.550 0 1 ABAF CCOC(=O)/C=C/n1ncnn1 40833716 JNQFAANOKKVGDE-ONEGZZNKSA-N 168.156 -0.293 0 1 ABAF COCC(=N)NCCCCN 1857601439 VPGWFXXKDRSBKF-UHFFFAOYSA-N 159.233 -0.061 0 1 ABAF NCCCCCCCNC(N)N 19331254 SKGAVCHIFDRDTK-UHFFFAOYSA-N 174.292 -0.314 0 1 ABAF investigational C[C@@H](O)[C@@]1(C)CC(=O)NC1=O 202038054 YPHULFCUFXXVGD-CLZZGJSISA-N 157.169 -0.580 0 1 ABAF N[C@@H](C(=O)O)[C@@H]1CC(Cl)=[N+]([O-])O1 238768029 JSFQABXWCIUZGF-ZAFYKAAXSA-N 194.574 -0.750 0 1 ABAF C[C@@H]1C[S@@](=O)[C@@H](C(=O)O)CN1 2356332250 BJXNDKXAOJNGDY-RDSNPXOSSA-N 177.225 -0.820 0 1 ABAF C1NCSCN1 64624358 NFTYTWBQWMVJIM-UHFFFAOYSA-N 104.178 -0.215 0 1 ABAF in-vitro CO[C@@H]1S[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O 40676386 OTKUMPFAUPUORD-MLKOFDEISA-N 194.252 -0.823 0 1 ABAF NC1=NC(S)=NC2=NC=N[C@H]12 5837390 NIWFQWFNIQNBFO-UWTATZPHSA-N 167.197 -0.548 0 1 ABAF in-vitro CC[C@]1(O)C[C@@H]2CC(=O)O[C@H]2[C@H]1O 299815312 OGRVWFVCTSPZKH-HKVUECMASA-N 186.207 -0.176 0 1 ABAF Oc1cnc(O)c(O)n1 59426537 DZMNWPSOYTUVJQ-UHFFFAOYSA-N 128.087 -0.407 0 1 ABAF in-vitro OC1=N[C@@H]2N=CN=C[C@H]2N1 85587794 GIKQOZJNGHZXSN-DMTCNVIQSA-N 138.130 -0.689 0 1 ABAF endogenous,in-man NC(=O)C=C[C@H]1CCCN1 2356535835 BGDLBZDZGYWEDM-ZCFIWIBFSA-N 140.186 -0.220 0 1 ABAF N[C@@H](CCCCNC(=O)O)C(=O)O 6753301 PWIKLEYMFKCERQ-YFKPBYRVSA-N 190.199 -0.164 0 1 ABAF in-vivo CC1=CN[C@@H](C)C(=O)N1 2356813760 BUILUXASNMUODO-YFKPBYRVSA-N 126.159 -0.044 0 1 ABAF Cn1c(=N)n[n+]([O-])c2ccccc21 4613250 TVERWXXWVJCVKY-UHFFFAOYSA-N 176.179 -0.314 0 1 ABAF O=C(O)C(=O)CP(=O)=O 34727400 RRRAQRXOSDDQJI-UHFFFAOYSA-N 150.026 -0.187 0 1 ABAF in-vitro C[C@H](O)[C@@H](NC=N)C(=O)O 69488529 QWSBQCOTSFHBBJ-IUYQGCFVSA-N 146.146 -0.983 0 1 ABAF endogenous,in-vitro NCc1cn(O)nc1N 103100581 VUZIJLJUUOFFDP-UHFFFAOYSA-N 128.135 -0.839 0 1 ABAF O=C(O)C[c-]1[nH]cnc1=O 100196294 GHPIQHMJMXLJOT-UHFFFAOYSA-N 141.106 -0.884 0 1 ABAF in-vitro NOC[C@H]1C[C@@H](N)C1 147484293 LKNRREDOTQDVTP-URHBZAFASA-N 116.164 -0.386 0 1 ABAF CC[C@H](O)N1CC[C@H]1C(=O)O 2356458953 WZZMBPRDBKYFMA-WDSKDSINSA-N 159.185 -0.126 0 1 ABAF CC(=O)OCOC(=O)C1=CCNCC1 26742098 UNQJZCVCDPKMAK-UHFFFAOYSA-N 199.206 -0.030 0 1 ABAF COc1nc(N)c2c(n1)nc(O)n2C 2356792618 JYMZCRJCYFTHAJ-UHFFFAOYSA-N 195.182 -0.340 0 1 ABAF Cc1nnc(N)s/c1=N/O 5835394 FZWVBHCLXMPVRZ-FPYGCLRLSA-N 158.186 -0.281 0 1 ABAF O=[N+]([O-])OCCCN1CCNCC1 71341042 INAPSVASTVDNCC-UHFFFAOYSA-N 189.215 -0.510 0 1 ABAF B1SBS1 263614231 DEBWMFKKSSSTGC-UHFFFAOYSA-N 87.774 -0.001 0 1 ABAF in-vitro NCCOC=CC[C@@H](N)C(=O)O 2356756725 GYBSHHFMEYHQNH-ZCFIWIBFSA-N 174.200 -0.723 0 1 ABAF O=S1(=O)C[C@H](N2CCCC2)CN1 96020569 RDDKILYYTBZYDE-SSDOTTSWSA-N 190.268 -0.616 0 3 ABAF CC1=CC(=O)N/C(=C\OCC(=O)O)N1 957719015 QQMCCSXRSLAKFT-UTCJRWHESA-N 198.178 -0.490 0 1 ABAF CCOC(=O)C[C@H](N)N=O 957756681 HSBLPKNNJOVHOU-SCSAIBSYSA-N 146.146 -0.009 0 1 ABAF O=c1ccc2c[nH]ncn1-2 2356720986 PPGXTYZSIQVRJO-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF NC(N)C1=NCC1 169724845 SAVBRKWRKJJGCT-UHFFFAOYSA-N 99.137 -0.925 0 1 ABAF CNC1=C[C@@]2(CC1)OC(=O)C[C@@H]2O 2356843441 NLPQFSHUPQWZDP-IONNQARKSA-N 183.207 -0.070 0 1 ABAF CCN1C=CC=C2C(=O)N[C@@H](N)N=C21 27423283 FVWLPLVHCKQEFU-VIFPVBQESA-N 192.222 -0.467 0 1 ABAF C[C@H](CC(=O)O)OP(=O)(O)O 58638456 CEWUUYVGYVJSGW-GSVOUGTGSA-N 184.084 -0.041 0 1 ABAF in-vitro O=C(O)CN1NC2=COCCN2C1=O 957743192 CKCVLFQVXHNYLQ-UHFFFAOYSA-N 199.166 -0.858 0 1 ABAF NNC1=C2CCC=C2N=C2N=CNN21 958006917 ISMBBTCPQZEKJQ-UHFFFAOYSA-N 190.210 -0.443 0 1 ABAF CN(C)C(=O)[C@H]1CCCNN1 223577185 ILFPOGFIWYCOLK-ZCFIWIBFSA-N 157.217 -0.669 0 1 ABAF Nc1nonc1[C@H](N)N=O 957756634 FDICEFXKSMHRHD-UWTATZPHSA-N 143.106 -0.625 0 1 ABAF N[C@H](C=CCCC(=O)O)C(=O)O 2356518496 RSELGJIRXXSQRO-RXMQYKEDSA-N 173.168 -0.181 0 1 ABAF CCOC(=O)[C@@H]1C[C@H](O)C(=O)N1C 5823210 ZHBUIPJNZSISBH-WDSKDSINSA-N 187.195 -0.859 0 1 ABAF N[C@@H](Cn1cncn1)N=O 957982778 NNLOXCRBFBVBSZ-SCSAIBSYSA-N 141.134 -0.671 0 1 ABAF O=S1(=O)C[C@@H](N2CCCC2)CN1 96020570 RDDKILYYTBZYDE-ZETCQYMHSA-N 190.268 -0.616 0 3 ABAF Nc1cccc[n+]1CCO 1716645 HZSWZSARDIAXRF-UHFFFAOYSA-O 139.178 -0.451 0 1 ABAF CC[C@@H](O)N1CC[C@@H]1C(=O)O 2356458949 WZZMBPRDBKYFMA-PHDIDXHHSA-N 159.185 -0.126 0 1 ABAF NCCn1ccc(=O)o1 85950146 WIBZLKZAIBFAFQ-UHFFFAOYSA-N 128.131 -0.600 0 1 ABAF N[C@@H](Cc1ccc(O)cc1)[C@@H](O)CO 584905191 QZVJNWITXFDEFK-UWVGGRQHSA-N 197.234 -0.385 0 1 ABAF in-vitro CC(=O)O[C@H]1CN(C)CCO1 2356446020 VZDTVUQVDDMTIV-ZETCQYMHSA-N 159.185 -0.162 0 1 ABAF C[C@@H](O)[C@H](O)C=CC(=O)O 2356516854 MHJHGMSWCVGANA-RFZPGFLSSA-N 146.142 -0.631 0 1 ABAF O=C(O)[C@@H]1C=C(O)[C@H](O)[C@H](O)C1 100034198 YVYKOQWMJZXRRM-PUFIMZNGSA-N 174.152 -0.745 0 1 ABAF in-vivo Nc1n[nH]cc1[C@H](N)N=O 957956872 HIBXTIWAKFTUFQ-SCSAIBSYSA-N 141.134 -0.284 0 1 ABAF OC[C@@]12C[C@@H]1C[C@H](F)[C@@H](O)[C@H]2O 584905431 QSRAFSPBHBMPLO-TXXZRHAASA-N 176.187 -0.551 0 1 ABAF in-vitro CC1[N+](C)=CC=[N+]1C 28225015 UYGQHAMYEGDDJL-UHFFFAOYSA-N 112.176 -0.228 0 1 ABAF CN1C(=O)[C@H]2OCC[C@H]1C(=O)N2C 101332925 TYILXUMKXVKRHY-YLWLKBPMSA-N 184.195 -0.968 0 1 ABAF O=[S@@]1CCN2CCN=C2C1 169325031 WWYOPIDXOOVFAE-SNVBAGLBSA-N 158.226 -0.537 0 1 ABAF CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O 13542898 SSZPLWKWPFPRLF-DBRKOABJSA-N 194.252 -0.822 0 1 ABAF CC(=O)O[C@@H]1C[C@H]2N[C@@H]1CC[C@@H]2O 14858472 FSXBMHMVOFJROW-LURQLKTLSA-N 185.223 -0.197 0 1 ABAF C[C@@H](CO)NCCN[C@H](C)[C@@H](C)O 29223152 PGVOELKTVXJLNQ-DJLDLDEBSA-N 190.287 -0.684 0 1 ABAF COC(=O)C=C(C)[C@@H](O)C(=O)OC 2356652811 QTARAZRKLLBBCB-SSDOTTSWSA-N 188.179 -0.360 0 1 ABAF C1=NNCO1 43079774 RZQQXRVPPOOCQR-UHFFFAOYSA-N 72.067 -0.493 0 1 ABAF NC(=O)c1c(O)c[nH]c1N 957938804 GANMVTHRLBSQGC-UHFFFAOYSA-N 141.130 -0.599 0 1 ABAF CC(=O)OC(C(=O)O)C(=O)O 14506993 FJVUSYSRMMZRPX-UHFFFAOYSA-N 162.097 -0.913 0 1 ABAF NC[C@H](O)CSP(=O)(O)O 31371901 AWFDOAUBMAHQFU-VKHMYHEASA-N 187.157 -0.868 0 1 ABAF in-vitro CO[C@H]1OC(=O)[C@H]2O[N+]([O-])=C(C)[C@@H]12 5757866 SIMKCCATDYTBNL-ZDLURKLDSA-N 187.151 -0.583 0 1 ABAF NC[C@H](O)CC=C=O 2356737807 GNOSTIRVQRRLJT-RXMQYKEDSA-N 115.132 -0.916 0 1 ABAF C[C@@H](O)C(=O)OP(=O)(O)O 84758965 KNQBPJGKNGURCX-UWTATZPHSA-N 170.057 -0.997 0 1 ABAF in-man C=CC1=C(C)C(=O)NC1=CC(N)=O 2356313953 OUFUEOCARHOWCD-UHFFFAOYSA-N 178.191 -0.012 0 1 ABAF C=c1nc2c(=C)ncn2o1 2356283366 MDYJEVIXTDNMMB-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CC(=O)[C@]1(C)CC(=O)NC1=O 299853984 SIZWFFGZMYBCOM-ZETCQYMHSA-N 155.153 -0.372 0 1 ABAF CNC(=O)C=CC=CC(=O)O 2356385734 XQBZGJJCHRPFBZ-UHFFFAOYSA-N 155.153 -0.071 0 1 ABAF CC[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21 2480727 BVRYVBGSHKVBDY-NGJCXOISSA-N 198.226 -0.225 0 1 ABAF Cc1[nH]cc[n+]1C[C@H](C)O 84672571 VUFBCWUJICCKDU-LURJTMIESA-O 141.194 -0.009 0 1 ABAF NCCCCOB1OCCO1 169748473 KTZDASPSWBAPAR-UHFFFAOYSA-N 158.994 -0.226 0 1 ABAF in-vivo N[C@@H](C[C@@H]([18F])C(=O)O)C(=O)O 102808991 JPSHPWJJSVEEAX-SQEVOQPYSA-N 164.123 -0.789 0 1 ABAF N=c1[nH]cc(C=CCN)[nH]1 2356522910 YFJXNGUQXKFQAO-UHFFFAOYSA-N 138.174 -0.206 0 1 ABAF O=C(NO)OCCP(=O)(O)O 29059364 QKWWYQUREUKDAE-UHFFFAOYSA-N 185.072 -0.721 0 1 ABAF O=C1N=C(NCc2ccco2)NCN1 84704415 BTIKIXQZBCJTQP-UHFFFAOYSA-N 194.194 -0.005 0 1 ABAF O=C(O)C1=C(C(=O)O)NC=CC1 141101071 SYHPGXUWPYJXOO-UHFFFAOYSA-N 169.136 -0.083 0 1 ABAF NC[C@@H](O)CSP(=O)(O)O 31371897 AWFDOAUBMAHQFU-GSVOUGTGSA-N 187.157 -0.868 0 1 ABAF in-vitro C=C1NNC(=O)C(C(N)=S)=C1C 957877262 DGESZXGHDYTAFI-UHFFFAOYSA-N 183.236 -0.263 0 1 ABAF C1OC[C@@H]2O[C@@H]3COC[C@@H]3O[C@@H]12 2356610031 SSCNGZRUIGSXRM-DKXJUACHSA-N 172.180 -0.432 0 1 ABAF CCN1C=CC=C2C(=O)N[C@H](N)N=C21 27423286 FVWLPLVHCKQEFU-SECBINFHSA-N 192.222 -0.467 0 1 ABAF COCCN1CCN/C1=C\[N+](=O)[O-] 90367179 YQOUONFYROBORG-VOTSOKGWSA-N 187.199 -0.386 0 1 ABAF N[C@H](CC(=O)N1CCOCC1)N=O 957697778 UQSOIDHDYPIHHO-LURJTMIESA-N 187.199 -0.714 0 1 ABAF Oc1cn(C2CCNCC2)nn1 1857656905 HJHCAQZEPGQZLR-UHFFFAOYSA-N 168.200 -0.092 0 1 ABAF O=C(O)[C@H](CF)OP(=O)(O)O 12503067 BNOCDEBUFVJMQI-REOHCLBHSA-N 188.047 -0.482 0 1 ABAF in-vivo Cc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] 40566187 DWYOMHDIRWJAFK-UHFFFAOYSA-N 192.218 -0.277 0 1 ABAF NC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(N)=O 17310790 CRISHQZINOBKII-VZFHVOOUSA-N 182.223 -0.381 0 1 ABAF C=C1N=C([C@H](C)N)N(CC(=O)O)C1=O 58638544 OVDQQXSNYCENRU-BYPYZUCNSA-N 197.194 -0.827 0 1 ABAF in-vitro COC(=O)C[N@]1C[C@H]1C(=O)OC 1857575611 HMYWTXJDSDVOFH-XNCJUZBTSA-N 173.168 -0.983 0 1 ABAF COC(=O)[C@H]1C[C@@H]2N[C@@H]1CC[C@H]2O 102203751 RBNCUEUQSXNQHU-FKSUSPILSA-N 185.223 -0.339 0 1 ABAF OCCc1nc2c(O)ncnc2[nH]1 586894517 JOHWQHRAVQACAG-UHFFFAOYSA-N 180.167 -0.407 0 1 ABAF C=CC1=C(C)C(=CC(N)=O)NC1=O 2356311640 JJDLLVZMTMEVBY-UHFFFAOYSA-N 178.191 -0.012 0 1 ABAF CS(=O)(=O)C=CCO 2356488546 QVJRMEOIOMVCKY-UHFFFAOYSA-N 136.172 -0.463 0 1 ABAF N=C(N)c1csc(CN)n1 98207740 KYXSOUQEUGTQGE-UHFFFAOYSA-N 156.214 -0.114 0 1 ABAF in-vitro CC/C=C1/NNC(=S)N1N 957883986 FNFZFFWUHWNJSB-ARJAWSKDSA-N 158.230 -0.194 0 1 ABAF O=C(O)C=CC(=CC(=O)O)C(=O)O 2356741424 KJOVGYUGXHIVAY-UHFFFAOYSA-N 186.119 -0.277 0 1 ABAF Cc1nnc2nc(C)c(C)c(=O)n2n1 3595483 ICDPGHHIRJUBKW-UHFFFAOYSA-N 191.194 -0.195 0 1 ABAF CC=C(CO)[C@@H](N)C(=O)O 2356428721 VCNVTZWONCZBGQ-RXMQYKEDSA-N 145.158 -0.663 0 1 ABAF On1ncc2c1CCNC2 26056893 OJEGYBWAJGGPQB-UHFFFAOYSA-N 139.158 -0.234 0 1 ABAF CC(C)CNC(=O)[C@H]1N[C@H]1C(=O)O 26826454 KTULZKFCKGRPNH-NTSWFWBYSA-N 186.211 -0.816 0 1 ABAF CCn1c(=O)c2cn[nH]c2n(C)c1=O 5544285 GQVSQPSKWOVVCQ-UHFFFAOYSA-N 194.194 -0.557 0 1 ABAF C=C1NC=C(C(=O)O)C(=O)N1 957723656 AXNJNIIMLPTFKD-UHFFFAOYSA-N 154.125 -0.855 0 1 ABAF C=c1nc2cnc(=C)n2o1 2356283068 CITDWROXRHEBRT-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF C[C@H](N)C(=O)NC(=C(O)O)[C@@H](C)O 100385854 HBUUZYFIORWACB-IUYQGCFVSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro Nc1nc2ncsc2c(=O)[nH]1 17107351 MIBAWPUNDKJUJW-UHFFFAOYSA-N 168.181 -0.038 0 1 ABAF CO[C@@H]1NC(N)=Nc2nc[nH]c21 27524452 YVKSYEXBVVKPNW-YFKPBYRVSA-N 167.172 -0.396 0 1 ABAF C[n+]1cccnc1 32302819 MDERXUQXOMOJPT-UHFFFAOYSA-N 95.125 -0.094 0 1 ABAF O=c1ccc2nc[nH][nH]c1=2 2356624997 WRDNTSMEVLJHIQ-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF CSC1=NC(N)=NC2=NC=N[C@H]21 6485273 PJRFTQDYQKFUCM-GSVOUGTGSA-N 181.224 -0.115 0 1 ABAF in-vitro NCCC[C@@H](N)OP(O)O 28764655 WNQGZTUHADOIJX-BYPYZUCNSA-N 168.133 -0.762 0 1 ABAF N[C@H](CO)CCCCNC(=O)O 34940874 XHKWPAAHPLALGC-LURJTMIESA-N 176.216 -0.256 0 1 ABAF in-vivo C[C@H](O)[C@H](O)C=C[C@H]1NC=CO1 2356386402 HTZRIYDTCTWCDB-RNJXMRFFSA-N 171.196 -0.299 0 1 ABAF c1nnnn1[C@@H]1CN2CCC1CC2 13453104 WHVQRGDBXLRBJP-MRVPVSSYSA-N 179.227 -0.060 0 1 ABAF c1nnc2nnc(N3CCCC3)nn12 142792538 FMYZAUQSOMPWHY-UHFFFAOYSA-N 191.198 -0.486 0 1 ABAF O=c1ccc2cnc[nH]n1-2 2356283695 XHIZYKQTFKDFJW-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF COC(=O)C1(C(=O)OC)N[C@H]1C 28530170 RSGQUJKNULRIBJ-BYPYZUCNSA-N 173.168 -0.937 0 1 ABAF CC[C@]1(O)C[C@@H]2CC(=O)O[C@H]2[C@@H]1O 299815313 OGRVWFVCTSPZKH-VHKYIWFCSA-N 186.207 -0.176 0 1 ABAF CCOC(=O)[C@@]1(O)CCC(=O)O1 2356769181 YAVWYXFHBSENDI-SSDOTTSWSA-N 174.152 -0.425 0 1 ABAF COCC(=O)CCCC(O)O 58650404 SIDFLZMSYWLVLY-UHFFFAOYSA-N 162.185 -0.317 0 1 ABAF in-vitro NNc1cc2ncnc-2c(O)n1N 100015939 NEKXFYYJADPUPS-UHFFFAOYSA-N 180.171 -0.912 0 1 ABAF CC(C)[C@@](N)(O)C(=O)O 33833186 TYYYSRHHJOVPKV-RXMQYKEDSA-N 133.147 -0.626 0 1 ABAF biogenic,in-vitro OC=c1cnc2cncn12 2356289674 ZNGZPCRVZUHNCG-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF C=C(N)N[C@@H](CCC(=O)O)C(=O)O 100353889 OOAFVNGAWRSPGL-YFKPBYRVSA-N 188.183 -0.676 0 3 ABAF world OC=c1cnn2nccc12 2356482119 GBWFKTUXIQTWGU-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF CNC(=O)NC(=N)n1cccn1 473115033 QRQQBOYNVMWHLO-UHFFFAOYSA-N 167.172 -0.405 0 1 ABAF C=c1c(=N)on2cncc12 2356367383 BOPKAXHRWOYYHG-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=C(O)[C@H]1C=CC([N+](=O)[O-])=C[C@@H]1O 71789577 QMPXKXHGSZCNNS-WDSKDSINSA-N 185.135 -0.222 0 1 ABAF C/N=c1\nc(NC)c2nc[nH]c2n1C 14516484 BLJVHHDUBCCWQD-UHFFFAOYSA-N 192.226 -0.131 0 1 ABAF C[C@@H]1CC(=O)[C@@H](O)[C@H]1O 2356770526 ZJBQKWOWKMFFTA-PQLUHFTBSA-N 130.143 -0.683 0 1 ABAF CC[C@@H]1N[C@H](CC)[C@H](O)[C@@H](O)[C@H]1O 1857767942 OLSJFEJSUNZHMA-BGKGJTHRSA-N 189.255 -0.771 0 1 ABAF c1nnn([C@]23CCCN(CC2)C3)n1 3791745 WVCJVAUSWPPQLF-MRVPVSSYSA-N 179.227 -0.132 0 1 ABAF O=[N+]([O-])O[C@H]1CO[C@H]2CCO[C@@H]21 27714791 GJDRZSIMCRVZLH-ZLUOBGJFSA-N 175.140 -0.249 0 1 ABAF C=C1C=C(C(=O)O)NC(=O)N1 202288230 BXXHUNCQYDHDNP-UHFFFAOYSA-N 154.125 -0.219 0 1 ABAF O=[N+]([O-])O[C@@H]1CO[C@@H]2CCO[C@@H]21 27714761 GJDRZSIMCRVZLH-PBXRRBTRSA-N 175.140 -0.249 0 1 ABAF CN1[C@H]2C[C@H](O)C[C@@H]1[C@H](O)C2 34171150 QWVUOVZJBNQSNS-RULNZFCNSA-N 157.213 -0.425 0 1 ABAF NNCC[C@H]1CNC[C@H](C(=O)O)C1 1857570742 KVSANWGJWLQNBW-RNFRBKRXSA-N 187.243 -0.850 0 1 ABAF CCC/N=c1/c(O)c(O)c1=N 13658723 CTLQURROIMFEGU-YUIQCLSOSA-N 154.169 -0.236 0 1 ABAF CC1=C2C(=O)N[C@H](N)N=C2N(C)C=C1 27428053 SAKRAQLCQWKSKE-SECBINFHSA-N 192.222 -0.467 0 1 ABAF N[C@]1(C(=O)O)C[C@@H]2CC[C@@H]1[C@@H]2C(=O)O 100790741 FWDRMAAPXRQEDA-BKIHBWCSSA-N 199.206 -0.101 0 1 ABAF O=[N+](NO)N1CCC[C@@H]1CO 377811527 PQARKDYHANQVKM-RXMQYKEDSA-N 162.169 -0.969 0 1 ABAF C/C(=C/C=C(/N)C(=O)O)C(=O)O 59206401 GGEDKFZSIJEMTA-VOERYJCWSA-N 171.152 -0.056 0 1 ABAF in-vitro C=c1ncn2c(=C)onc12 2356321588 DAQPMMCAPOSPRB-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF O[C@H]1C[C@H]2C[C@@H](O)C[C@@H]1N2 13375081 MVUIPZFMWQBRCM-JWXFUTCRSA-N 143.186 -0.768 0 1 ABAF endogenous,in-man O=C1NC(=O)c2c(O)cc(O)cc21 207101238 DXLTWSAVDKIMOT-UHFFFAOYSA-N 179.131 -0.019 0 1 ABAF N[C@H](CCO)N=O 957756861 VQRRNGXNUOKUQJ-VKHMYHEASA-N 104.109 -0.580 0 1 ABAF CC=C(N)C(=O)O 2356440139 PAWSVPVNIXFKOS-UHFFFAOYSA-N 101.105 -0.067 0 1 ABAF CS(=O)(=O)O 8418524 AFVFQIVMOAPDHO-UHFFFAOYSA-N 96.107 -0.496 0 1 ABAF in-vitro CN(C)[C@@H]1[C@H]2[C@@H]3CCN2C[C@H]1O3 22038043 FIWXXQWEVIQSAB-UYXSQOIJSA-N 168.240 -0.228 0 1 ABAF CC(=O)N1CCN(C=O)C1=S 40379093 STXQLUZEAXTAJO-UHFFFAOYSA-N 172.209 -0.408 0 1 ABAF Nc1n[n+]([O-])c2ccc(F)cc2[n+]1[O-] 150566743 BRZXOEBNEINOKH-UHFFFAOYSA-N 196.141 -0.777 0 1 ABAF CO[C@]1(CO)OCCC1=O 2356809827 ATNUKGNUKYQDJJ-ZCFIWIBFSA-N 146.142 -0.689 0 1 ABAF O=S1(=O)C=CS(=O)(=O)CC1 78938021 YNEKVCMDWXAQGQ-UHFFFAOYSA-N 182.222 -0.699 0 1 ABAF in-vitro CC(=O)NC(=C(O)O)[C@H](C)O 69488622 JTRXMYYPJROMOX-VKHMYHEASA-N 161.157 -0.212 0 1 ABAF endogenous,in-vitro O=P(O)(O)c1cc(O)cc(O)c1 64245866 ZQWGRBCDRGHFDK-UHFFFAOYSA-N 190.091 -0.099 0 1 ABAF C[C@@H](O)Cc1nc2c[nH]c(=N)[nH]c-2n1 586894097 ZSDXIAAHQWDOPG-SCSAIBSYSA-N 193.210 -0.360 0 1 ABAF C=c1oc(=N)n2ccnc12 2356315840 NATZGJIVQAHDOL-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=[N+]([O-])O[C@@H]1CO[C@H]2CCO[C@H]21 116193675 GJDRZSIMCRVZLH-KVQBGUIXSA-N 175.140 -0.249 0 1 ABAF CC[C@@H]1N[C@H](CC)[C@@H](O)[C@@H](O)[C@@H]1O 1857767941 OLSJFEJSUNZHMA-ANZWQOBJSA-N 189.255 -0.771 0 1 ABAF CO[C@H](CO)[C@@]1(O)OC(=O)C=C1C 2356870326 XQAIXLUSZOVBMW-SVRRBLITSA-N 188.179 -0.815 0 1 ABAF NCC(=O)C[PH](O)(O)C(F)F 80260212 BNQIYTGWJBFFCK-UHFFFAOYSA-N 189.098 -0.699 0 1 ABAF N[C@]1(C(=O)O)[C@@H]2CC[C@@H]1[C@H](C(=O)O)C2 100477571 HWVSNQLIQVRAMF-MWKIOEHESA-N 199.206 -0.101 0 1 ABAF Oc1nonc1-c1nonc1O 33835979 PHIRINLKUSXLEW-UHFFFAOYSA-N 170.084 -0.469 0 1 ABAF O=CNC(Cc1cnc[nH]1)=C(O)O 69488750 LHVGZMDCBIUWDC-UHFFFAOYSA-N 183.167 -0.017 0 1 ABAF endogenous,in-vitro O=C(O)[C@H]1CCC([PH](O)(O)O)=N1 169721649 XPGYBWRUJBNCLE-GSVOUGTGSA-N 195.111 -0.896 0 1 ABAF CN(CC1CC1)c1cc(=O)c(=O)[nH][nH]1 206390735 VBRWTUPXJUSBQW-UHFFFAOYSA-N 195.222 -0.091 0 1 ABAF OC=c1ccc2ncnn12 2356515668 VUBOMDNQFUZCNN-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF C[C@](N)(C[18F])C(=O)O 101765891 SLEAPJHLNGFZHW-YMNXMHMNSA-N 120.114 -0.242 0 1 ABAF C=c1[nH]c2onnc2c1=C 2356284262 UMXWGFFMSNVKCO-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF O=C(O)[C@@H]1CC=CN1 113353567 NXOIMAMHRHDCFR-BYPYZUCNSA-N 113.116 -0.053 0 1 ABAF C=c1nc2c(=C)[nH]nc2o1 2356284134 PLVPLNIBOXCTPA-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF COc1cc(O)n(C)c(=O)c1O 157876680 FOIIZJVIUZANPS-UHFFFAOYSA-N 171.152 -0.195 0 1 ABAF C[C@@H](CO)NCCN[C@H](C)[C@H](C)O 29223157 PGVOELKTVXJLNQ-YIZRAAEISA-N 190.287 -0.684 0 1 ABAF O=C(NC=C(O)O)[C@H]1CCCN1 69487778 CEGMXLZAVMUPEZ-RXMQYKEDSA-N 172.184 -0.231 0 1 ABAF endogenous,in-vitro CC1=C/C(=C\C(=O)O)NNC1=O 958527445 JTPVSWLTRGQSAE-HWKANZROSA-N 168.152 -0.464 0 1 ABAF CC(C)[C@@H](O)[C@@H]1C[C@@H](O)[C@H](O)O1 82047280 RTKQIQOYYOPPRJ-ULAWRXDQSA-N 176.212 -0.529 0 1 ABAF C[C@H]1NC=CC(=O)C1=O 137847067 KXJSBQPACZJUDF-SCSAIBSYSA-N 125.127 -0.370 0 1 ABAF C=c1c(O)cn2cnnc12 2356284297 VQYWKANRYWIXSW-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF N=C(N)c1c[nH]c2nc(N)[nH]c(=O)c12 87528970 OBTVXWQPGMKACK-UHFFFAOYSA-N 192.182 -0.883 0 1 ABAF in-vitro C=c1nc2ncc(=C)n2o1 2356755714 LOTVPFYGTVZFRM-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF COc1ncc2ncc(=O)n(C)c2n1 4238233 PEYHXWNAJNLPEP-UHFFFAOYSA-N 192.178 -0.268 0 1 ABAF C=c1cc(O)n2nncc12 2356284419 ZYRHCTKFDQQFIW-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=c1ccc2ncc[nH]n1-2 2356603717 MQABMCJXEWEMPG-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF O[C@H]1C=C[C@]2(O)CCO[C@@H]2C1 14685406 SWUWGVKRMOEGEN-RNJXMRFFSA-N 156.181 -0.173 0 1 ABAF O=C(O)[C@@H](O)C(O)=C(O)O 69488910 LTAMREZFUJYKLJ-SFOWXEAESA-N 150.086 -0.725 0 1 ABAF endogenous,in-vitro C[PH](O)(O)C1=C[C@H](N)C1 169720466 PLTLBLBWCQDIKR-BYPYZUCNSA-N 149.130 -0.204 0 1 ABAF O=COC[C@@H]1CN2C(=O)C[C@@H]2O1 14489360 CFRVNACMJWVDID-FSPLSTOPSA-N 171.152 -0.883 0 1 ABAF C[C@](N)(CCCN)OP(O)O 28764654 DEFBQAIRHBCFPU-RXMQYKEDSA-N 182.160 -0.372 0 1 ABAF C=c1nc(O)c2cncn12 2356441994 KPQYUKOTWOYQFI-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C[C@H](O)Cc1nc2c(O)ncnc2[nH]1 586889113 FBSDHXUQTFTDSC-BYPYZUCNSA-N 194.194 -0.018 0 1 ABAF C[C@H](O)[C@H](O)C=C1C=CC(=O)O1 2356513400 YDQIPYXHPWYUHB-CAHLUQPWSA-N 170.164 -0.275 0 1 ABAF OC[C@H]1OC=C(O)[C@@H]1O 103554899 WGCMRWDTTZWXPL-UHNVWZDZSA-N 132.115 -0.862 0 1 ABAF in-vitro C=C=C[C@H](N)CCCNC(=N)N 62236790 JCEZJHOHMHDSJO-ZETCQYMHSA-N 168.244 -0.082 0 1 ABAF in-vitro CC[C@@H]1N[C@H](CC)[C@@H](O)[C@@H](O)[C@H]1O 1857767943 OLSJFEJSUNZHMA-HJYDLFPTSA-N 189.255 -0.771 0 1 ABAF C=c1c(O)cc2ncnn12 2356283246 JROFQTIYAQAUCM-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF Cc1c(OCCN(C)C)no[n+]1[O-] 1772602866 NLKQXJUAFBPMIW-UHFFFAOYSA-N 187.199 -0.443 0 1 ABAF CCc1n[nH]c(=O)n1O 1857584 DLKVZLSWJCDUCC-UHFFFAOYSA-N 129.119 -0.629 0 1 ABAF C=c1c(=N)on2ccnc12 2356283326 LJFMJONWPFJUOD-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=C(O)C=CC1=CC=C[C@H](O)[C@H]1O 2356317907 AEUBLTTWYCDTGM-CBAPKCEASA-N 182.175 -0.155 0 1 ABAF N[C@@H](C=C=CC(=O)O)C(=O)O 2356530819 LIYSIJJTQWXTKL-CPDRQZBOSA-N 157.125 -0.806 0 1 ABAF CN1C=CNC1 100853434 QSDIXCHNEBIQHJ-UHFFFAOYSA-N 84.122 -0.050 0 1 ABAF CN1[CH]N(C)C(C(=O)O)=C1 2356870851 XWMNTTWQCAMUPT-UHFFFAOYSA-N 141.150 -0.091 0 1 ABAF OC1=N[C@H]2N=CN=C[C@H]2N1 85587797 GIKQOZJNGHZXSN-QWWZWVQMSA-N 138.130 -0.689 0 1 ABAF endogenous,in-man N[C@@H](Cn1cccn1)N=O 957982781 PVJMUEIEZMXNBD-RXMQYKEDSA-N 140.146 -0.066 0 1 ABAF CC(C)[C@H](O)C(=O)NC=CC(=O)O 2356718033 JCLNWNFESHZPQU-ZETCQYMHSA-N 187.195 -0.282 0 1 ABAF C=c1[nH]n2cncc2c1=O 2356734750 OVSWOZFMDPONFJ-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF N[C@]1(C(=O)O)C[C@@H]([18F])C1 101134004 NTEDWGYJNHZKQW-CEUGNAKMSA-N 132.125 -0.100 0 1 ABAF Cn1cnc2c(ncn2C)c1=O 14683723 KIHZGMYZXVZBRG-UHFFFAOYSA-N 164.168 -0.333 0 1 ABAF CC1=CC=C2C(=O)N[C@@H](N)N=C2N1C 27428535 QORTUZFRDCQSSV-VIFPVBQESA-N 192.222 -0.467 0 1 ABAF N[C@@H](CC=C(Cl)CO)C(=O)O 2356376496 TXBJRTSSBSCLII-YFKPBYRVSA-N 179.603 -0.097 0 1 ABAF Cc1c(-c2nc(S)n[nH]2)no[n+]1[O-] 40847462 YABHHRNPHOZECV-UHFFFAOYSA-N 199.195 -0.310 0 1 ABAF NC(=O)NC(CC(=O)O)=C(O)O 69488638 ORFPLRUYDYXTAJ-UHFFFAOYSA-N 176.128 -0.586 0 1 ABAF endogenous,in-vitro CN1O[C@@]2(CC1=O)CN1CC[C@@H]2C1 27418461 YFTJRDXLHDIWOI-APPZFPTMSA-N 182.223 -0.146 0 1 ABAF N[C@@H](N=O)c1ncon1 957756892 ZJAKHRFMVAXMLT-REOHCLBHSA-N 128.091 -0.207 0 1 ABAF CCO[C@]12CCN(C)[C@@H]1NC(=O)C2 2356794138 HTMVLFZDOAIJQD-IUCAKERBSA-N 184.239 -0.057 0 1 ABAF C[C@@H]([C@@H](N)N=O)N1CCOCC1 957697768 OOWQXNSQHASTGK-BQBZGAKWSA-N 173.216 -0.242 0 1 ABAF O=C(O)[C@@H]1CC(O)(O)CS1 1857560783 YEKDXDMHVZLKKB-VKHMYHEASA-N 164.182 -0.743 0 1 ABAF CC[C@H](OP(=O)(O)O)C(=O)O 12503331 OETAGSCBSKODFW-VKHMYHEASA-N 184.084 -0.041 0 1 ABAF in-vitro C=c1oc(=N)n2nccc12 2356284139 PPIPGRSBPYBVTO-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF N[C@H]1C(=O)CC=C[C@@H]1C(=O)O 59207503 AQGCSVBPRRQXIN-UJURSFKZSA-N 155.153 -0.457 0 1 ABAF in-vitro NC(N)C1=NCCCC1 169724843 KJBCKGLZGFAWCC-UHFFFAOYSA-N 127.191 -0.145 0 1 ABAF C=c1nnn2c(=C)occ12 2356283807 BVKWKEWNSODZQV-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CO[C@@H](C(=O)O)C1=CN(C)CN1C 2356857900 SNVPWDVPTMVDBC-SSDOTTSWSA-N 186.211 -0.238 0 1 ABAF N[C@@H](CCO)N=O 957756860 VQRRNGXNUOKUQJ-GSVOUGTGSA-N 104.109 -0.580 0 1 ABAF C=c1ncc2ncc(O)n12 2356284082 NFFKCVPEERRYTN-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=c1nc2c(=C)cnn2o1 2356298837 FKTCZCXZTUFEHW-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CCCN[C@H]1C=C[C@H](O)[C@H](O)[C@@H]1O 40747301 SGCUBGMIPHDTJO-MAUMQABQSA-N 187.239 -0.993 0 1 ABAF CO[P@@](N)(=O)OC[C@H](N)C(=O)O 58638782 SQHZWLBEEDRWJP-UCWKHXCOSA-N 198.115 -0.872 0 1 ABAF in-vitro C=c1oc(=C)n2ncnc12 2356305159 PGBDQHALYHCQLV-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF C=c1cc(O)n2ncnc12 2356283558 RKQSQUDJRIJNQS-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=C(O)C=CC1=CC=C[C@@H](O)[C@@H]1O 2356317909 AEUBLTTWYCDTGM-VXNVDRBHSA-N 182.175 -0.155 0 1 ABAF C=c1c(=N)oc2cncn12 2356651638 UZUXSMCBNZQGQS-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF N[C@]1(C(=O)O)C[C@@H]2CC[C@H]1[C@@H]2C(=O)O 40723776 FWDRMAAPXRQEDA-OLNRIVSGSA-N 199.206 -0.101 0 1 ABAF CCCCn1cc(CO)[n+](C)n1 1772576716 PACRSWXGHWAUJZ-UHFFFAOYSA-N 170.236 0.000 0 1 ABAF CNC(=O)C[C@H](N)N=O 957673086 RGNHGZAHENXZOV-GSVOUGTGSA-N 131.135 -0.826 0 1 ABAF C=c1cc(O)n2cnnc12 2356319128 FDSQPSGZJJRLPS-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CNC1=C[C@]2(CC1)OC(=O)C[C@H]2O 2356843439 NLPQFSHUPQWZDP-APPZFPTMSA-N 183.207 -0.070 0 1 ABAF COC[C@@]1(O)OCCC1=O 15258288 PKMXEIHYLHQMPC-ZCFIWIBFSA-N 146.142 -0.689 0 1 ABAF N/C=C\OP(=O)(O)O 103540114 KYMLMTPYCDIFEC-UPHRSURJSA-N 139.047 -0.474 0 1 ABAF in-vitro N=c1nc2snnc2c(O)[nH]1 1857636342 YUYKSBVDIGQYES-UHFFFAOYSA-N 169.169 -0.401 0 1 ABAF CC(C)[C@@H](O)C(=O)NC=CC(=O)O 2356718032 JCLNWNFESHZPQU-SSDOTTSWSA-N 187.195 -0.282 0 1 ABAF O=C(O)[C@@]1(O)C=CCCC1=O 14497255 WEZWWZKUBQCMBL-SSDOTTSWSA-N 156.137 -0.279 0 1 ABAF in-vitro Nc1nc(N)c2snnc2n1 36382849 IENFXIOYBMJXLL-UHFFFAOYSA-N 168.185 -0.354 0 1 ABAF C[C@@H](O)C(NC=O)=C(O)O 69488771 GNUVMOOPSADAOU-GSVOUGTGSA-N 147.130 -0.602 0 1 ABAF endogenous,in-vitro N[C@H](C=CCP(=O)(O)O)C(=O)O 2356606537 TUMOUMLCWZEIRK-SCSAIBSYSA-N 195.111 -0.868 0 1 ABAF CN1O[C@H]2[C@@H]3CC[C@@H](C[C@H]2C1=O)N3 101351497 WKNOEFQVIYRLMH-FKSUSPILSA-N 182.223 -0.101 0 1 ABAF N[C@@H](CSCCC=O)C(=O)O 218678914 YOGKYKBKADHISH-YFKPBYRVSA-N 177.225 -0.280 0 1 ABAF C=C1C=C(NCCN)N2NC=NC2=N1 958006919 JDICWNYNBZHNEU-UHFFFAOYSA-N 192.226 -0.892 0 1 ABAF CCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO 87722645 DTUBZWJLYNQNGD-KDXUFGMBSA-N 189.255 -0.911 0 1 ABAF CO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O 238748224 ZCWCYPYIOCQGJV-WXUMCUSRSA-N 192.211 -0.886 0 1 ABAF CN1C=CC=C2C(=O)N[C@@H](N)N=C21 27420883 FGVRTYRQFSJVAF-QMMMGPOBSA-N 178.195 -0.858 0 1 ABAF c1nnc2[nH]ncc2n1 114768073 ABDLYASPAVETMH-UHFFFAOYSA-N 121.103 -0.252 0 1 ABAF CCN1C(=O)CN2C(=O)CC[C@@H]12 13887741 BVTHUHGMOKWKAW-LURJTMIESA-N 168.196 -0.203 0 1 ABAF O=C(O)C[c-]1oc(=O)cc1C(=O)O 64633552 YTGSUEIQIFKYDP-UHFFFAOYSA-N 185.111 -0.316 0 1 ABAF in-vitro CC(C)C[C@H](N)[C@@H](N)P(=O)(O)O 66080245 JGVNOCVDDDWWKO-WDSKDSINSA-N 196.187 -0.178 0 1 ABAF Cc1nnn([C@H]2CN3CC[C@H]2C3)n1 3791732 LJXGGMKETGCCHB-YUMQZZPRSA-N 179.227 -0.142 0 1 ABAF C[C@H](Nn1ccc(=O)c(O)c1)C(=O)O 40822987 LBZYIVSJEDYPMV-YFKPBYRVSA-N 198.178 -0.430 0 1 ABAF COC(=O)[C@H](C)[N@]1C[C@@H]1C(=O)OC 1857547006 FXMLKVDNSKCHDD-MYINAIGISA-N 187.195 -0.595 0 1 ABAF CC(NC(=O)[C@@H](N)[C@@H](C)O)=C(O)O 100388087 LXBDZKRQHAIKLX-UHNVWZDZSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro C[S@@](=O)C=CCO 2356628853 IGAOAQJXSUUNIL-SSDOTTSWSA-N 120.173 -0.129 0 1 ABAF N[C@@H](CCC(N)(F)F)C(=O)O 26570454 ZWPCGKOBZZZLFE-VKHMYHEASA-N 168.143 -0.270 0 1 ABAF CCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO 87722648 DTUBZWJLYNQNGD-MAUMQABQSA-N 189.255 -0.911 0 1 ABAF NCOCCC[C@H](N)C(=O)O 95068050 YITIUQGIIZGJNJ-YFKPBYRVSA-N 162.189 -0.889 0 1 ABAF NC(=O)[C@@H]1C=C(Br)NO1 226208852 AGINCJRJJDAWCL-REOHCLBHSA-N 193.000 -0.389 0 1 ABAF C[C@@H](O)Cc1nc2c(O)ncnc2[nH]1 586889161 FBSDHXUQTFTDSC-SCSAIBSYSA-N 194.194 -0.018 0 1 ABAF CNC(=O)C=C[S@@](C)=O 2356498820 KDUDZRNHMJZXLL-SECBINFHSA-N 147.199 -0.375 0 1 ABAF C=c1c(O)cc2nncn12 2356316617 BSFZQFLFRCDIHA-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=c1ncc2cc(O)nn12 2356392319 YVXKCPISAILANH-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF NCCc1ns[nH]c1=O 1857774582 ZDAGBHXUESAJEB-UHFFFAOYSA-N 145.187 -0.667 0 1 ABAF C[C@H](O)[C@]1(C)CC(=O)NC1=O 202037963 YPHULFCUFXXVGD-FFWSUHOLSA-N 157.169 -0.580 0 1 ABAF N#[N+][C@@H]1N=CCN1 26285662 OXQVUDYTAUBQDI-GSVOUGTGSA-N 97.101 -0.203 0 1 ABAF CCOC(=O)[C@H](N)N=O 957756741 MAXWSYFTEPOMCQ-GSVOUGTGSA-N 132.119 -0.399 0 1 ABAF CCOC(=O)[C@H](C)NC(O)=CNN 2356866628 WGSONHMJHCBBTM-YFKPBYRVSA-N 189.215 -0.652 0 1 ABAF C[C@H](O)C=C[C@]1(O)CO[C@H](C)[C@H]1O 2356496523 WVNQHQYHHHQGLQ-KDXUFGMBSA-N 188.223 -0.566 0 1 ABAF Cn1nc(O)c(C(=O)O)n1 14980384 YTDMIQCYQDDGJY-UHFFFAOYSA-N 143.102 -0.781 0 1 ABAF NC(=O)[C@H]1C=C(Br)NO1 226208859 AGINCJRJJDAWCL-UWTATZPHSA-N 193.000 -0.389 0 1 ABAF C=c1oc(=N)n2cncc12 2356570899 ZNBVOUBLKGVYFB-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF Cc1n[nH]c(=O)n1-n1cccc1 1649671 AZLGNODBUCBVHL-UHFFFAOYSA-N 164.168 -0.007 0 1 ABAF C[n+]1cnc2[nH]cnc2c1N 12503143 DYGBIJOMQSXREB-UHFFFAOYSA-O 150.165 -0.635 0 1 ABAF in-vivo C[C@H]1C[C@H](O)[C@@H](O)C[C@H]1O 59151606 DKCGTIMNFPMKNS-VZFHVOOUSA-N 146.186 -0.501 0 1 ABAF CN(C)C[P@](=O)(O)CN 299860750 JUMQPEQCYCKQAL-UHFFFAOYSA-N 152.134 -0.308 0 1 ABAF C=c1ncc2c(O)cnn12 2356356373 APJVTEBGZGGWHV-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF COC(=O)C=C(C)[C@H](O)C(=O)OC 2356652812 QTARAZRKLLBBCB-ZETCQYMHSA-N 188.179 -0.360 0 1 ABAF N=CNC(CO)=C(O)O 100389347 JXKMBPXBPMELMU-UHFFFAOYSA-N 132.119 -0.540 0 1 ABAF endogenous,in-vitro O=[S@]1CCN2CCN=C2C1 169325032 WWYOPIDXOOVFAE-JTQLQIEISA-N 158.226 -0.537 0 1 ABAF C[C@H]1C=C(c2nnn(C)n2)CNC1 13739793 VDKYAJOVAIFMAU-LURJTMIESA-N 179.227 -0.167 0 1 ABAF CC(=O)C[C@@H]1C[C@H](O)[C@@H](O)CO1 2356799916 PLDQRSPZRNAGLA-CSMHCCOUSA-N 174.196 -0.524 0 1 ABAF NC(=O)NC(CCC(=O)O)=C(O)O 69488645 OZBUIFNKGLJDCL-UHFFFAOYSA-N 190.155 -0.195 0 1 ABAF endogenous,in-vitro CC(=O)NC(C)(C)[C@H](N)N=O 957671200 ZMGLXWLMCAGIEI-RXMQYKEDSA-N 159.189 -0.048 0 1 ABAF O=C1O[C@@H]2CC[C@@H]3[C@H](O)CC=C1[C@]23O 1772581181 MYPJPPOVVDTXOF-UZRKRJFESA-N 196.202 -0.256 0 1 ABAF O=C(O)CNOC[C@@H]1CCCN1 62612590 XASIIFOIMAXKBF-LURJTMIESA-N 174.200 -0.656 0 1 ABAF in-vitro CO[P@](=O)(O)CP(=O)(O)O 116527289 IHDINDQBBKKDRV-UHFFFAOYSA-N 190.028 -0.047 0 1 ABAF CON[N+](=O)NC(C)C 138376275 DBKJABONFLUQES-UHFFFAOYSA-N 134.159 -0.256 0 1 ABAF CC[C@]1(O)C[C@@H]2CC(=O)O[C@@H]2[C@@H]1O 6001695 OGRVWFVCTSPZKH-ZITKLIBNSA-N 186.207 -0.176 0 1 ABAF O=c1cnn(C2CCNCC2)[nH]1 1857771945 PAAZZLUIJTYNRX-UHFFFAOYSA-N 168.200 -0.504 0 1 ABAF COC(=O)[C@H](C)[N@@]1C[C@H]1C(=O)OC 1857547004 FXMLKVDNSKCHDD-ATVXKPNKSA-N 187.195 -0.595 0 1 ABAF CCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26716888 AWNXRLQSHNQYNX-XDQCBXAXSA-N 189.255 -0.913 0 1 ABAF NCCOC=CC[C@H](N)C(=O)O 2356756724 GYBSHHFMEYHQNH-LURJTMIESA-N 174.200 -0.723 0 1 ABAF O=C1NC=C[C@@H](O)N1 2043454 DEAAWXYGBWCVJW-GSVOUGTGSA-N 114.104 -0.869 0 1 ABAF in-vivo C[C@H](N)C(=O)NC(=C(O)O)[C@H](C)O 100385857 HBUUZYFIORWACB-IMJSIDKUSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro Cc1ccc2c(c1)=[N+]([O-])[C@H](C)[N+]=2[O-] 40762989 NAYDHSBZDPBSRP-SSDOTTSWSA-N 178.191 -0.668 0 1 ABAF COC(=O)[C@H]1[C@H](C)N1C 73335120 RQTKQDQOBBACGS-YQGMFIQUSA-N 129.159 -0.138 0 1 ABAF C=c1oc(=C)n2cnnc12 2356283944 HPJJAUYZIZIWHC-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CC(C)S(=O)(=O)C[C@H](N)N=O 957902513 WDVMAMANYJHXMK-RXMQYKEDSA-N 180.229 -0.139 0 1 ABAF CN1[C@H]2C[C@@H]3C[C@@H]1[C@@H](O3)[C@@H]2O 195390165 MEGPURSNXMUDAE-OZRXBMAMSA-N 155.197 -0.409 0 1 ABAF C[C@@H]1OC[C@@H](F)[C@H](O)[C@@H]1O 653850987 MVCBZVJGWVDUKE-KCDKBNATSA-N 150.149 -0.535 0 1 ABAF CC(C)C=C1C(=O)NC(=O)C(=O)N1C 2356828839 ILNIEDZGKQKWNQ-UHFFFAOYSA-N 196.206 -0.359 0 1 ABAF NCCSP(=O)(O)O 3872179 RZPNFYXFSHGGBE-UHFFFAOYSA-N 157.131 -0.229 0 1 ABAF in-vitro CN=c1nc2[nH]ccnc-2c(=O)n1C 653856169 COULOUIASORNCV-UHFFFAOYSA-N 191.194 -0.861 0 1 ABAF COC(=O)C1=C[C@H](C(=O)O)ON1 958574826 NGEBQJBJZIODSE-SCSAIBSYSA-N 173.124 -0.969 0 1 ABAF Cn1cnc2c(c1=O)n(C)c[n+]2C 38793839 NNODQXZFTXWGTR-UHFFFAOYSA-N 179.203 -0.904 0 1 ABAF O=C(O)[C@H]1CC=CN1 113353569 NXOIMAMHRHDCFR-SCSAIBSYSA-N 113.116 -0.053 0 1 ABAF O=c1cc(CO)c(O)co1 144715735 YHVOEGJCPPEQKG-UHFFFAOYSA-N 142.110 -0.162 0 1 ABAF CC1=CC(=O)N/C(=C/OCC(=O)O)N1 957719017 QQMCCSXRSLAKFT-ZZXKWVIFSA-N 198.178 -0.490 0 1 ABAF O=c1ccc2[nH][nH]ncc1=2 2356663579 MWFCZQHFTKFVFH-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF O=C(N1CCOCC1)P(=O)(O)O 13561097 XUDXDIFMUCLQQH-UHFFFAOYSA-N 195.111 -0.384 0 1 ABAF O=C1C[C@H]2O[C@H](CF)[C@H](O)[C@H]2O1 1772607639 ZWVDSJCSHXXXPF-SOWDYBQPSA-N 176.143 -0.600 0 1 ABAF O=[N+]([O-])O[C@H]1CO[C@@H]2CCO[C@@H]12 40720295 GJDRZSIMCRVZLH-NGJCXOISSA-N 175.140 -0.249 0 1 ABAF C=c1cnc2noc(=C)n12 2356283497 QCRVOVDZQQRVFT-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF COC(=O)C=C(CC(=O)O)C(=O)O 2356630304 KWOSOVKISOWWKG-UHFFFAOYSA-N 188.135 -0.355 0 1 ABAF COC(=O)[C@H](C)N1C[C@H]1C(=O)OC 28564402 FXMLKVDNSKCHDD-NCYRLESRSA-N 187.195 -0.595 0 1 ABAF N=CNC(CC(=O)O)=C(O)O 69488687 OCCAVBUWMPGCHM-UHFFFAOYSA-N 160.129 -0.057 0 1 ABAF endogenous,in-vitro CN1[C@H]2C[C@H]3C[C@@H]1[C@H](O3)[C@@H]2O 900494 MEGPURSNXMUDAE-TXXZRHAASA-N 155.197 -0.409 0 1 ABAF Cn1cc2c(C(N)=O)nc(N)nc2n1 299867882 QQMHEWIMZJDRPV-UHFFFAOYSA-N 192.182 -0.956 0 1 ABAF COC(=O)/C=C/c1cnn(C)c(=O)c1 28825766 CKHDLODNRPLQRV-ONEGZZNKSA-N 194.190 -0.034 0 1 ABAF C=c1ncc2noc(=C)n12 2356564523 RZIDRAKFGOEQFT-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF C[C@H](O)C(NC=O)=C(O)O 69488775 GNUVMOOPSADAOU-VKHMYHEASA-N 147.130 -0.602 0 1 ABAF endogenous,in-vitro C[C@H](O)[C@]1(/C=C/C(=O)O)CO1 98208108 CNIDXLQTSZGEDS-GFINTZHYSA-N 158.153 -0.223 0 1 ABAF in-vitro C=[S@@](C)(O)=NCC(=O)O 957902470 OKKDIUOPGDWHSG-VIFPVBQESA-N 151.187 -0.057 0 1 ABAF O=C(O)[C@H]1C[C@@H]2C[C@@H]1[C@@H](C(=O)O)N2 101033018 NLXPBTDXNHRYAS-BXKVDMCESA-N 185.179 -0.478 0 1 ABAF C[C@@](N)(C[18F])C(=O)O 101369760 SLEAPJHLNGFZHW-WPTLHOCQSA-N 120.114 -0.242 0 1 ABAF N[C@H](C(=O)O)[C@H]1CC(Cl)=[N+]([O-])O1 2356445676 JSFQABXWCIUZGF-FONMRSAGSA-N 194.574 -0.750 0 1 ABAF Nc1nc2c(c(=O)[nH]1)NCCS2 27627693 RWOIJJABCIICLS-UHFFFAOYSA-N 184.224 -0.130 0 1 ABAF C[C@@]12CNC(=O)C[C@@]1(C)C(=O)NC2 26275290 CLWWOUBDWXFUKW-IUCAKERBSA-N 182.223 -0.351 0 1 ABAF C[C@]12NC=NC(N)=C1N=CN2 584879851 JNOYFTMTEHAEMU-LURJTMIESA-N 151.173 -0.907 0 1 ABAF in-vitro NCCC1(N)CCNCC1 3592732 BXWWSOBWMBQCDV-UHFFFAOYSA-N 143.234 -0.584 0 1 ABAF CCS(=O)(=O)c1no[n+]([O-])c1C 26984119 JSWUDKWIWMUTNB-UHFFFAOYSA-N 192.196 -0.590 0 1 ABAF CCC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1CO 169692527 DTUBZWJLYNQNGD-HXFLIBJXSA-N 189.255 -0.911 0 1 ABAF O=C1NCCC[C@H]1NO 238733929 LSCGXMRADGYVRI-SCSAIBSYSA-N 130.147 -0.756 0 1 ABAF O=C1CC[C@@H](O)[C@H](O)CO1 12495565 QFCPIZSGDXQFDK-RFZPGFLSSA-N 146.142 -0.955 0 1 ABAF in-man,metabolite CNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 28109379 WLYZYZDSVXEBSG-BWBBJGPYSA-N 197.190 -0.613 0 1 ABAF C#C[C@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 33966261 NLVDSLZEVKVXBN-YUMQZZPRSA-N 194.234 -0.268 0 1 ABAF CO[C@H](C(=O)O)C1=CN(C)[CH]N1C 2356852346 ROSCMCYZNLXQBZ-ZETCQYMHSA-N 185.203 -0.076 0 1 ABAF CC1=CC(=O)NCCN1C 1629426 DXDORNJSYRUOKD-UHFFFAOYSA-N 140.186 -0.048 0 1 ABAF NC1=NC2=NC=N[C@H]2C(S)=N1 5836644 UHLHHUAQNRJGFS-UWTATZPHSA-N 167.197 -0.548 0 1 ABAF in-vitro O=C(O)CCC(=O)NC=C(O)O 69488802 IOVHAXFZZSPVJB-UHFFFAOYSA-N 175.140 -0.118 0 1 ABAF endogenous,in-vitro CN1CCOC1=N 142435376 PPPKVHNDEQHSBX-UHFFFAOYSA-N 100.121 -0.117 0 1 ABAF CO[C@H](C(=O)O)c1cn(C)c[n+]1C 15149111 NSCJVTIASPDNOD-ZETCQYMHSA-O 185.203 -0.378 0 1 ABAF N[C@H]1CC[C@](N)(C(=O)O)CC1 146399142 NXXVAESNIUKCIV-IAQIWYKVSA-N 158.201 -0.330 0 1 ABAF C[C@H]1O[C@@H](O)C[C@@](C)(N)[C@@H]1O 14420659 OIJZDPGKNVKVBL-DBRKOABJSA-N 161.201 -0.808 0 1 ABAF N[C@@H](CC(F)F)C(=O)C(=O)O 6360487 SIDURDZMYAFRSX-REOHCLBHSA-N 167.111 -0.377 0 1 ABAF in-vitro C/C=C\C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@H]1O 7998443 QVUUTMGAHHMHQA-WWTQSMQASA-N 198.218 -0.646 0 1 ABAF CCNC(=N)NC(=O)NC 70463269 CCZFKDXXNDNUIG-UHFFFAOYSA-N 144.178 -0.540 0 1 ABAF Cc1nc(C[C@@H](N)N=O)no1 957756596 CHXUUDJLOCMTQD-BYPYZUCNSA-N 156.145 -0.028 0 1 ABAF C[C@H](O)C=C[C@]1(O)CO[C@@H](C)[C@@H]1O 2356496522 WVNQHQYHHHQGLQ-JBDRJPRFSA-N 188.223 -0.566 0 1 ABAF CO[C@@H]1C[C@@](C)(N)[C@@H](O)[C@@H](C)O1 14420675 DXQZAKXNQNBYTD-VGRMVHKJSA-N 175.228 -0.154 0 1 ABAF NC(=O)C=C[C@@H]1CCCN1 2356535830 BGDLBZDZGYWEDM-LURJTMIESA-N 140.186 -0.220 0 1 ABAF CO[C@H](O)CCC(=O)O 98208998 ONECVBBAMLSRPV-YFKPBYRVSA-N 134.131 -0.184 0 1 ABAF in-vitro CC(=O)O[C@H]1C[C@@H]2N[C@@H]1CC[C@@H]2O 169352201 FSXBMHMVOFJROW-XGEHTFHBSA-N 185.223 -0.197 0 1 ABAF CC(C)N[N+](=O)NO 223768266 VEFPJFCXPWJLHL-UHFFFAOYSA-N 120.132 -0.428 0 1 ABAF N=[S@@](N)O 263614936 YUHCDOWGHUWBIP-UHFFFAOYSA-N 80.112 -0.286 0 1 ABAF in-vitro O=C(O)[C@@H]1C[C@H](O)CS1 1857542778 PNRUFZQZYCVRAY-IMJSIDKUSA-N 148.183 -0.063 0 1 ABAF CN(O)C(=O)NC(=O)O 14590227 NSTCVOCCUFZEBI-UHFFFAOYSA-N 134.091 -0.305 0 1 ABAF CC(C)CCn1nc(O)c(=O)[nH]c1=O 143904417 WZZUHRYNAALOOE-UHFFFAOYSA-N 199.210 -0.317 0 1 ABAF NC(=CC=CC(=O)O)C(=O)O 2356726880 ZRHONLCTYUYMIQ-UHFFFAOYSA-N 157.125 -0.446 0 1 ABAF O=[N+]([O-])OCCS(=O)(=O)O 28957274 WYXAJLXDZOEYDP-UHFFFAOYSA-N 171.130 -0.918 0 1 ABAF O=C1C[C@H]2OCCC2=NN1 18510113 ZYOZNCVLJZWAJU-RXMQYKEDSA-N 140.142 -0.349 0 1 ABAF O=S(=O)(O)OCCc1cnc[nH]1 2356870276 XPGUFFYGKJRKMX-UHFFFAOYSA-N 192.196 -0.228 0 1 ABAF C=C1C=C(NN)c2nncn2N1 958003431 WQCPCDJGUHWUEJ-UHFFFAOYSA-N 164.172 -0.847 0 1 ABAF CC=C[C@H](O)[C@H]1OC(=O)C[C@@H]1O 2356609231 SCZBXCWCQZXSMJ-VMHSAVOQSA-N 172.180 -0.400 0 1 ABAF NCCCCNOCCCN 1653376 IKRIUVCDUKCBRQ-UHFFFAOYSA-N 161.249 -0.405 0 1 ABAF CN1C=CC=C2C(=O)N[C@H](N)N=C21 27420888 FGVRTYRQFSJVAF-MRVPVSSYSA-N 178.195 -0.858 0 1 ABAF [O]C([O])=O 104925183 DPFFXSPEODLYOH-UHFFFAOYSA-N 60.008 -0.033 0 1 ABAF C/C=C\C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O 7998445 QVUUTMGAHHMHQA-AFQYZKHGSA-N 198.218 -0.646 0 1 ABAF O=P(O)(O)OCCCN1CC1 26568785 XGPCMKJLYCSLIM-UHFFFAOYSA-N 181.128 -0.199 0 1 ABAF C[C@@H]1N[C@@H]1C(=O)O 34183216 QOISFPILRGBKKL-HRFVKAFMSA-N 101.105 -0.569 0 1 ABAF in-vitro O=c1cnc2[nH]cc[nH]c1=2 2356284590 LBKXEJLGZUTYGZ-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF C#C[C@@H]1CC(=O)N([C@H](CC)C(N)=O)C1 33966260 NLVDSLZEVKVXBN-HTQZYQBOSA-N 194.234 -0.268 0 1 ABAF Cc1cn([C@@H]2COCO2)c(=O)[nH]c1=O 29568423 FEATVZIPRJJFHJ-LURJTMIESA-N 198.178 -0.652 0 1 ABAF C=C1NC=C(CC(=O)O)C(=O)N1 957723668 LMUVROHQACZYRO-UHFFFAOYSA-N 168.152 -0.464 0 1 ABAF OC=c1cnn2cncc12 2356284218 SHRYZMXSHFOGFQ-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF CO[C@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26156215 OTKUMPFAUPUORD-OVHBTUCOSA-N 194.252 -0.823 0 1 ABAF O=C(O)CC[c-]1[nH]cnc1=O 100070329 MYNHYKDPSRPBNZ-UHFFFAOYSA-N 155.133 -0.494 0 1 ABAF in-vitro O=C(O)CC[C@H](O)C=C(O)C(=O)O 2356317249 APNIDHDQYISZAE-BYPYZUCNSA-N 190.151 -0.261 0 1 ABAF O=c1ccn2cc[nH]nc1-2 2356779812 FQAFJOBHKDTULU-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF O=C1OCC[C@@H]2C=C[C@](O)(CO)[C@@H]12 2356814876 CLZYRESTDNJHFA-OOZYFLPDSA-N 184.191 -0.541 0 1 ABAF O=C1NC(=O)[C@@H]2C=C[C@@H](O)C[C@H]12 100823361 GNUDNAYOODXBQP-PBXRRBTRSA-N 167.164 -0.804 0 1 ABAF endogenous,in-man O=C(O)[C@@H]1CC=C2NNC(=O)N2C1 957743250 MYEFROVRCNKPAC-SCSAIBSYSA-N 183.167 -0.538 0 1 ABAF N[C@H](Cn1cncn1)N=O 957982777 NNLOXCRBFBVBSZ-BYPYZUCNSA-N 141.134 -0.671 0 1 ABAF C=c1nnn2cc(O)cc12 2356638554 JFZWLWJKQKNFLY-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CC(=O)[C@@]1(O)OC(=O)C=C1C 2356832684 JWCZXDAZPZMLAE-ZETCQYMHSA-N 156.137 -0.233 0 1 ABAF C[C@@H]1CO[C@@H](COCCO)CO1 2356796236 MZPZQPYPVYYSAQ-SFYZADRCSA-N 176.212 -0.201 0 1 ABAF O=[P@@H](O)O[P@@H](=O)O 263614882 XQRLCLUYWUNEEH-UHFFFAOYSA-N 145.975 -0.233 0 1 ABAF in-vitro Nc1nonc1[C@@H](N)N=O 957756633 FDICEFXKSMHRHD-REOHCLBHSA-N 143.106 -0.625 0 1 ABAF C=C1C=C(C(=O)O)C(=O)NN1 958527440 GJPNPQDLEXPMPL-UHFFFAOYSA-N 154.125 -0.855 0 1 ABAF O=c1nc2n(c3nsnc13)CCO2 1507175 KZVLPMDBDAWKQQ-UHFFFAOYSA-N 196.191 -0.360 0 1 ABAF O=C(O)[C@@H](CF)OP(=O)(O)O 12503064 BNOCDEBUFVJMQI-UWTATZPHSA-N 188.047 -0.482 0 1 ABAF in-vivo O=C(O)C1=C[C@H](O)[C@H](O)C(Cl)=C1 62234491 GNYUNLRRAAQENB-NTSWFWBYSA-N 190.582 -0.145 0 1 ABAF in-vitro CNC(=O)/C=C/CN1CCC1 299840544 VJBMWXVWNPMEQL-DUXPYHPUSA-N 154.213 -0.006 0 1 ABAF N[C@@H]1C[C@H]1[C@@H](F)C(=O)O 1857648694 ODLZUCAKZSQERR-BXXZVTAOSA-N 133.122 -0.244 0 1 ABAF CN(O)C(=O)NO 5497328 OUERRKXIFAHSBY-UHFFFAOYSA-N 106.081 -0.594 0 1 ABAF C[C@@H]1CO[C@H](COCCO)CO1 2356796234 MZPZQPYPVYYSAQ-HTQZYQBOSA-N 176.212 -0.201 0 1 ABAF O=C1NC=C(F)[C@@H](O)N1 12504161 PRVUBDAKZJCBTI-GSVOUGTGSA-N 132.094 -0.572 0 1 ABAF in-vivo C/C=c1\[nH]c(=O)/c(=C/CC)[nH]c1=O 28020698 IDKCJUWXNUFKNA-PEPZGXQESA-N 180.207 -0.946 0 1 ABAF N=C(N)NCCCC(=N)P(O)O 169721717 AWHBKSFUSPREKD-UHFFFAOYSA-N 192.159 -0.477 0 1 ABAF CC(=O)[C@@]1(C)CC(=O)NC1=O 299853983 SIZWFFGZMYBCOM-SSDOTTSWSA-N 155.153 -0.372 0 1 ABAF O=C1NC=C(F)[C@H](O)N1 5834564 PRVUBDAKZJCBTI-VKHMYHEASA-N 132.094 -0.572 0 1 ABAF in-vivo Cn1c(CC(=O)O)c[n+](C)c1N 14420755 UZHLDXPPXNMSFH-UHFFFAOYSA-O 170.192 -0.941 0 1 ABAF C[C@@H]1O[C@@H](O)C[C@H](CO)[C@H]1O 70451013 BNXOUFNLXOGIOT-WNJXEPBRSA-N 162.185 -0.917 0 1 ABAF biogenic,in-vitro N[C@@H](C[C@H]1CCC(=O)[C@@H]2O[C@@H]12)C(=O)O 100500003 KHVZXXWDPSCGEK-ZILMGAKASA-N 199.206 -0.465 0 1 ABAF C[C@@H](O)[C@@H](O)C=CC=CCO 2356324982 LSPIBEIDSFWFRY-SFYZADRCSA-N 158.197 -0.167 0 1 ABAF O=[N+]([O-])O[C@H]1CO[C@@H]2CCO[C@H]12 27714766 GJDRZSIMCRVZLH-SRQIZXRXSA-N 175.140 -0.249 0 1 ABAF O=[N+]([O-])/C=C1\NCCN1CCCO 90367176 ADKUQUJJKDIZET-VOTSOKGWSA-N 187.199 -0.650 0 1 ABAF N/C(=C\S)C(=O)O 103533686 SJJZZRKMMDXVIJ-UPHRSURJSA-N 119.145 -0.199 0 1 ABAF in-vitro C[C@H]1C[C@@H](N(C)O)N[C@@H]1C(=O)O 12501206 PGYJBAGGGAUHGV-JKUQZMGJSA-N 174.200 -0.284 0 1 ABAF in-vivo N[C@@]1(C(=O)O)C[C@@H]2CC[C@@H]1[C@@H]2C(=O)O 169306247 FWDRMAAPXRQEDA-VODXULPGSA-N 199.206 -0.101 0 1 ABAF Oc1ccc[n+](O)c1 13511094 UUOCOSWXLKRDRD-UHFFFAOYSA-O 112.108 -0.083 0 1 ABAF in-vitro CC(=O)C[C@@H]1C[C@@H](O)[C@@H](O)CO1 2356799918 PLDQRSPZRNAGLA-PRJMDXOYSA-N 174.196 -0.524 0 1 ABAF CNC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1O2 28109395 WLYZYZDSVXEBSG-XZBKPIIZSA-N 197.190 -0.613 0 1 ABAF C=C1NN(C)C(=O)C(C(=O)O)=C1C 957698217 QHKNKDQEBIEYRD-UHFFFAOYSA-N 182.179 -0.122 0 1 ABAF C[C@@H](O)[C@H](NC=N)C(=O)O 69488532 QWSBQCOTSFHBBJ-DMTCNVIQSA-N 146.146 -0.983 0 1 ABAF endogenous,in-vitro O[C@H]1SC=C[C@H]1O 141278926 ZJGSTRSVRLYTFZ-DMTCNVIQSA-N 118.157 -0.074 0 1 ABAF NNC=C(O)CC[C@H](N)C(=O)O 2356813196 CECGOCBYXVUJGM-YFKPBYRVSA-N 175.188 -0.959 0 1 ABAF O=C(O)[C@@H]1C[C@@H](O)CS1 1857553786 PNRUFZQZYCVRAY-DMTCNVIQSA-N 148.183 -0.063 0 1 ABAF C=C1NC(=O)[C@@H]([C@H](C)OC)N(C)C1=O 2356712578 GXNDDRVCUBWYBN-NKWVEPMBSA-N 198.222 -0.508 0 1 ABAF CO[S@](C)(=O)=S 101162864 LEBYISUPSSNHTJ-LURJTMIESA-N 126.202 -0.076 0 1 ABAF O=C1NCCC[C@@H]1NO 2356482419 LSCGXMRADGYVRI-BYPYZUCNSA-N 130.147 -0.756 0 1 ABAF B1SBSBS1 256272686 NAWNDAZMRNFQPY-UHFFFAOYSA-N 131.661 -0.001 0 1 ABAF in-vitro C[C@@H](O)[C@@H](O)C=CC(=O)O 2356516855 MHJHGMSWCVGANA-UHNVWZDZSA-N 146.142 -0.631 0 1 ABAF C[S@](=O)C=CCO 2356628854 IGAOAQJXSUUNIL-ZETCQYMHSA-N 120.173 -0.129 0 1 ABAF O=C(O)[C@@H]1CN2[C@H]3C[C@H]3C[C@@H]2CN1 98208054 RLXWDLCPQAWTPR-NGJRWZKOSA-N 182.223 -0.494 0 1 ABAF in-vitro N=CNCCCC[C@H](N)C(=O)O 71754174 UHKHOPGNTXXUHC-LURJTMIESA-N 173.216 -0.235 0 1 ABAF endogenous,in-vitro C=CC1=C[C@](O)(NC)C(=O)C1 2356872526 YZTQHGKSGZVTLX-MRVPVSSYSA-N 153.181 -0.020 0 1 ABAF CC[C@H](O)CCC(=O)NCC(=O)O 1561528204 MRWDIRTUXFYBHJ-LURJTMIESA-N 189.211 -0.262 0 1 ABAF O=C1NC=C[C@H](O)N1 5835317 DEAAWXYGBWCVJW-VKHMYHEASA-N 114.104 -0.869 0 1 ABAF in-vivo COC(=O)[C@H]1CCCCNN1 1857543550 LFZOXTJQDHBJSX-ZCFIWIBFSA-N 158.201 -0.194 0 1 ABAF c1cn(-c2nnc3nccn3n2)cn1 1857595230 RUKFSAALMFCFIZ-UHFFFAOYSA-N 187.166 -0.295 0 1 ABAF OC[C@H]1OCC(F)(F)[C@@H]1O 71789497 XLFTWOXMFCMHBS-QWWZWVQMSA-N 154.112 -0.626 0 1 ABAF OC=c1ncc2nccn12 2356317196 WITUBBZYBXAGER-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF C=[S@](C)(O)=NCC(=O)O 957902469 OKKDIUOPGDWHSG-SECBINFHSA-N 151.187 -0.057 0 1 ABAF OC=c1nnc2cccn12 2356284124 ORGCAYKXAXHUTC-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF COC(=O)c1cn(C)c[n+]1C 14615656 GMEYWPQAGHFSBJ-UHFFFAOYSA-N 155.177 -0.364 0 1 ABAF O=C1O[C@H]2[C@H](O)[C@@H]3C[C@H]1[C@H]2C3 100038595 SCDJKGVPVLZLED-PJEQPVAWSA-N 154.165 -0.071 0 1 ABAF CN1C=CC[C@@H]2[C@H]1N2S(C)(=O)=O 100922262 XUTYJTSZFNVLBV-UMPGHQJDSA-N 188.252 -0.195 0 1 ABAF COC1=CC(=O)NCCN1 1629425 IMYLZOHOVSFEDT-UHFFFAOYSA-N 142.158 -0.806 0 1 ABAF O=C1OCC[C@@H]2C=C[C@@](O)(CO)[C@@H]12 2356814875 CLZYRESTDNJHFA-LKEWCRSYSA-N 184.191 -0.541 0 1 ABAF C[C@H](NC(=O)[C@@H](C)N)B(F)F 195081567 OMCMVPHFLFFSHR-DMTCNVIQSA-N 163.964 -0.195 0 1 ABAF CC[N+]1=C2SC=NN2C(=O)CC1=O 100771431 VRZNUJOXTLNMIR-UHFFFAOYSA-N 198.227 -0.176 0 1 ABAF CN1O[C@@H]2[C@@H]3CC[C@@H](C[C@@H]2C1=O)N3 169345475 WKNOEFQVIYRLMH-XAMCCFCMSA-N 182.223 -0.101 0 1 ABAF C=c1[nH]n2nccc2c1=O 2356723177 ANGQZOIZBNXUMP-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF C[C@H](O)[C@@H](N)C[C@@H]1CCNC1=O 64624490 CXMPAAAEMQSIAK-ACZMJKKPSA-N 172.228 -0.779 0 1 ABAF in-vitro N[C@@]1(C(=O)O)C[C@@H]2C[C@@H]1[C@H]2C(=O)O 100500231 JCGJEPFYMOHIDP-WVBYAZCYSA-N 185.179 -0.491 0 1 ABAF C=C1NNC(=S)N1CC(=O)O 957884008 URHXWFAXJQARCM-UHFFFAOYSA-N 173.197 -0.763 0 1 ABAF CC=C(C[C@H](N)C(=O)O)C(=O)O 2356413759 AJGXZBAEOZHOEA-YFKPBYRVSA-N 173.168 -0.181 0 1 ABAF CC1=NCN(CC(=O)O)C1=O 103537506 PQCLFXQUIHKATH-UHFFFAOYSA-N 156.141 -0.668 0 1 ABAF in-vitro NCCC[PH](O)(O)C=O 169713844 WJVXPNLXQCIXFG-UHFFFAOYSA-N 153.118 -0.910 0 1 ABAF C=C1NN(CC(=O)O)C(=O)C=C1C 957698195 HVXATYSGAOBFFR-UHFFFAOYSA-N 182.179 -0.122 0 1 ABAF CSC1=NC(N)=NC2=NC=N[C@@H]21 6485270 PJRFTQDYQKFUCM-VKHMYHEASA-N 181.224 -0.115 0 1 ABAF in-vitro CC1=C2C(=O)N[C@@H](N)N=C2N(C)C=C1 27428058 SAKRAQLCQWKSKE-VIFPVBQESA-N 192.222 -0.467 0 1 ABAF N[C@H](O)[C@@H]1CCCN1 98209522 ZLLTUYBXZZQUBK-CRCLSJGQSA-N 116.164 -0.985 0 1 ABAF in-vitro C=c1ncn2ncc(O)c12 2356283544 QURHFKQJTOEAKO-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CN1CCO[C@@]1(C)CO 73369045 YHOHBJSXXACKHY-LURJTMIESA-N 131.175 -0.343 0 1 ABAF CN1[C@H]2C[C@@H]3C[C@@H]1[C@H](O3)[C@H]2O 100900432 MEGPURSNXMUDAE-OMKQZNDVSA-N 155.197 -0.409 0 1 ABAF in-vitro C=C1NC(=O)C(CC(=O)O)=C(C)N1 957698449 UXKFPFVGLWQDAM-UHFFFAOYSA-N 182.179 -0.074 0 1 ABAF COC(=O)[C@H]1C[C@@H]2N[C@@H]1CC[C@@H]2O 103018960 RBNCUEUQSXNQHU-YWIQKCBGSA-N 185.223 -0.339 0 1 ABAF CO[C@H](C(=O)O)C1=CN(C)CN1C 2356857901 SNVPWDVPTMVDBC-ZETCQYMHSA-N 186.211 -0.238 0 1 ABAF N[CH]C(=O)O 100074115 DXMZNKNJOBUNRO-UHFFFAOYSA-N 74.059 -0.809 0 1 ABAF in-vitro Nc1ccc2nc(O)n(O)c(=O)c2c1 1772646477 ANRCMBILHMBKPA-UHFFFAOYSA-N 193.162 -0.078 0 1 ABAF OC1=NCNc2nc(O)[nH]c21 100198627 UFOMXOFPHORATB-UHFFFAOYSA-N 154.129 -0.197 0 1 ABAF in-vitro c1nnn([C@@H]2CN3CCC2CC3)n1 13453100 AMJXIOSRIOJUEM-MRVPVSSYSA-N 179.227 -0.060 0 1 ABAF in-vivo N=CCN 14880231 AXQVKDQRBAXYBP-UHFFFAOYSA-N 58.084 -0.405 0 1 ABAF in-vivo N[C@]1(C(=O)O)[C@@H]2CC[C@@H]1[C@@H](C(=O)O)C2 100477579 HWVSNQLIQVRAMF-FMDIHHLLSA-N 199.206 -0.101 0 1 ABAF C[C@@]1(C(=O)O)CC([P@@H](=O)O)=NN1 169336163 MQTIAZDMEZYTMR-YFKPBYRVSA-N 192.111 -0.397 0 1 ABAF CC[C@]1(O)C[C@@H]2CC(=O)O[C@@H]2[C@H]1O 299815311 OGRVWFVCTSPZKH-DBNIFQIXSA-N 186.207 -0.176 0 1 ABAF NC1=CC[C@@H](C(=O)O)CN1 957723661 HAOCMQZLRISLHR-SCSAIBSYSA-N 142.158 -0.519 0 1 ABAF CCOC(=O)[C@H]1C=NC(N)=NC1=O 100995883 ZIOIYRXZVUBLLM-BYPYZUCNSA-N 183.167 -0.909 0 1 ABAF O=C(O)CC(=O)CCO 98208614 ANTBRXMMNBUYMS-UHFFFAOYSA-N 132.115 -0.587 0 1 ABAF in-vitro OC=c1ccc2cnnn12 2356283516 QGSJCWCZJODGAB-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF CN1C(=O)[C@@H]2OCC[C@H]1C(=O)N2C 27769987 TYILXUMKXVKRHY-XNCJUZBTSA-N 184.195 -0.968 0 1 ABAF C[C@H](O)[C@H](C)NCCN[C@H](C)CO 253673104 PGVOELKTVXJLNQ-VGMNWLOBSA-N 190.287 -0.684 0 1 ABAF CCCN[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O 40747304 SGCUBGMIPHDTJO-KDXUFGMBSA-N 187.239 -0.993 0 1 ABAF C=c1ccn2nnc(O)c12 2356283257 JSTXZSKXJPNPQZ-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF N=C(CF)NCCC[C@H](N)C(=O)O 98208887 VHLCDEVOVRFHAP-YFKPBYRVSA-N 191.206 -0.285 0 1 ABAF in-vitro CCC[n+]1c(N)cc[nH]c1=O 100193415 LYRWHCDAZVZWEB-UHFFFAOYSA-O 154.193 -0.345 0 1 ABAF in-vitro O=C1C[C@H]2OCCN12 3647974 UBIRCWMYTXDXJX-RXMQYKEDSA-N 113.116 -0.425 0 1 ABAF in-vitro C[C@@H](CC[C@H](N)C(=O)O)NC(=N)N 6467912 AATIXZODJZMQQA-WHFBIAKZSA-N 188.231 -0.950 0 1 ABAF in-vitro CN1O[C@@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2C1=O 169345470 VHRVXMYYGOQSQF-OSMVPFSASA-N 182.223 -0.101 0 1 ABAF Nc1c2nc[nH]c2nc[n+]1CCCO 62612632 ZTLZPPDMGAILQH-UHFFFAOYSA-O 194.218 -0.790 0 1 ABAF in-vitro C=c1nc2oc(=C)nc2[nH]1 2356284171 QQYXVLBVYCWWPL-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF O=C(O)[C@@H]1C=C(O)[C@@H](O)[C@H](O)C1 103539000 YVYKOQWMJZXRRM-UYFOZJQFSA-N 174.152 -0.745 0 1 ABAF in-vitro C=c1ccc2nc(O)nn12 2356483267 GXDQQLLVANILHF-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=C1OC[C@@H]2C(=CCO)[C@@H](O)C[C@@H]12 2356760097 WJJBBOSKMWTZLS-PRJMDXOYSA-N 184.191 -0.541 0 1 ABAF CN1C=c2cc3c(cc2=CC1)OCO3 2356837221 LIFHJVIFEJTUEU-UHFFFAOYSA-N 189.214 -0.121 0 1 ABAF N=C[C@@H](N)CCC(N)=O 98207816 IBIWXPIHBJDWKY-BYPYZUCNSA-N 129.163 -0.771 0 1 ABAF in-vitro Nc1nccc2nc(CCO)[nH]c12 586894430 FDLLGQMWKICPBV-UHFFFAOYSA-N 178.195 0.075 0 1 ABAF COC(=O)C[N@]1C[C@@H]1C(=O)OC 1857575612 HMYWTXJDSDVOFH-XRGYYRRGSA-N 173.168 -0.983 0 1 ABAF C=c1[nH]c(=O)c2nccn12 2356284170 QPXSSXALPWPARI-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF N[C@@H](CC(=O)O)Cc1ccnnn1 238733812 RWLZUORJGZZJRW-RXMQYKEDSA-N 182.183 -0.784 0 1 ABAF C=c1[nH]nc2c(=C)onc12 2356283881 FJGIDRGAAOKLNK-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF CNc1nc2c(c(=O)[nH]1)[n+](C)cn2C 15273771 DXXAYNVKYZDQPG-UHFFFAOYSA-O 194.218 -0.872 0 1 ABAF Cc1[nH]cc[n+]1C[C@@H](C)O 84672570 VUFBCWUJICCKDU-ZCFIWIBFSA-O 141.194 -0.009 0 1 ABAF O[C@H]1C=C2CCNC2=C[C@@H]1O 100204480 INIJHFWSVNHMDI-YUMQZZPRSA-N 153.181 -0.475 0 1 ABAF in-vitro CC(=O)[C@@H](N)C[C@@H]1CCNC1=O 60272990 SFDIYLJAXOWYNO-BQBZGAKWSA-N 170.212 -0.571 0 1 ABAF in-vitro NCC(=O)N1CCCC1=C(O)O 69486934 WDWKXSOTLMRIMQ-UHFFFAOYSA-N 172.184 -0.147 0 1 ABAF endogenous,in-vitro CC(NC(N)=O)=C(O)O 69488631 XDISRBURHCASJI-UHFFFAOYSA-N 132.119 -0.040 0 1 ABAF endogenous,in-vitro O[C@H]1C=CS[C@@H]1O 141278541 ZJGSTRSVRLYTFZ-IMJSIDKUSA-N 118.157 -0.074 0 1 ABAF C=c1ncc2c[nH]c(=O)n12 2356283782 BAQFFPBMIGRPGN-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF Cn1cnc2c(N)nc[n+](C)c21 6523777 YXTNRNJPEDJTNF-UHFFFAOYSA-O 164.192 -0.625 0 1 ABAF in-vivo Nc1nc(O)nc2nnsc12 36382847 JOGYYLYUDXZPPZ-UHFFFAOYSA-N 169.169 -0.231 0 1 ABAF OC[C@H]1C[C@@H](O)C[C@@H]1O 207432203 HXUPUZHHZBLALZ-PBXRRBTRSA-N 132.159 -0.890 0 1 ABAF O=C1O[C@@H]2CC[C@@H]3[C@@H](O)CC=C1[C@]23O 1772606796 MYPJPPOVVDTXOF-FDDSLVSWSA-N 196.202 -0.256 0 1 ABAF COC(=O)CN1C[C@H]1C(=O)OC 28529998 HMYWTXJDSDVOFH-NTFOPCPOSA-N 173.168 -0.983 0 1 ABAF O=C(O)[C@H](O)C(O)=C(O)O 69488908 LTAMREZFUJYKLJ-PVQJCKRUSA-N 150.086 -0.725 0 1 ABAF endogenous,in-vitro COC1=C(C(=O)O)[C@H](C)CO[C@H]1O 2356717503 TXMKZYZATZZMPU-SPGJFGJESA-N 188.179 -0.044 0 1 ABAF C[C@H]1C=C[C@@H](C)[C@@H]2[C@H](O)NC(=O)[C@]12O 1614453 XAUZUUAUWTUMEU-KUIGQIJESA-N 197.234 -0.376 0 1 ABAF C=c1nc(O)n2cncc12 2356485761 RVWSNRDBJBWSAK-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CC[C@@H](C(=O)O)[C@@H](O)CC(=O)O 95617820 WOBKEWPFNDXDDF-UHNVWZDZSA-N 176.168 -0.067 0 1 ABAF in-man O=C1OC(=CCO)C=C1CO 2356286343 LYJDVGNTDYPSTE-UHFFFAOYSA-N 156.137 -0.662 0 1 ABAF CC(NC(=O)[C@@H](N)[C@H](C)O)=C(O)O 100388091 LXBDZKRQHAIKLX-WHFBIAKZSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro N=P(O)(O)OP(=O)(O)O 301054531 AWCLSMOLDVSOGM-UHFFFAOYSA-N 176.989 -0.395 0 1 ABAF in-vitro C=[S@@](C)(O)=NCCN 957902464 IASVRDPLACMJRV-QMMMGPOBSA-N 136.220 -0.183 0 1 ABAF Cc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] 1617269 BQGKKNVBQGAZPP-UHFFFAOYSA-N 192.178 -0.608 0 1 ABAF [O-][n+]1n[nH]c2c1Cc1cccnc1C2 45320385 ZYPZTPMOHSHJRG-UHFFFAOYSA-N 188.190 -0.067 0 1 ABAF C[C@H](N)C(=O)N[C@@H](C)B(F)F 195081581 OMCMVPHFLFFSHR-IMJSIDKUSA-N 163.964 -0.195 0 1 ABAF Nc1n[nH]cc1[C@@H](N)N=O 957956871 HIBXTIWAKFTUFQ-BYPYZUCNSA-N 141.134 -0.284 0 1 ABAF C=c1nnc2cc(O)cn12 2356643734 DHQLOCUUTNALQU-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF N=CN[C@H](CCCCN)C(=O)O 69488507 MVLKZYPQENWHKD-ZCFIWIBFSA-N 173.216 -0.235 0 1 ABAF endogenous,in-vitro CC[C@]1(O)C[C@H]2CC(=O)O[C@@H]2[C@@H]1O 6001701 OGRVWFVCTSPZKH-WOPDXLMNSA-N 186.207 -0.176 0 1 ABAF C=c1nc2ocnn2c1=C 2356322358 UZKOKNBYTWHVGA-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CN1CCO[C@H]([C@H](N)N=O)C1 958527425 LOOHTVXIZUPWQE-NTSWFWBYSA-N 159.189 -0.632 0 1 ABAF COC(=O)[C@@H]1C[C@@H]2N[C@@H]1CCC2=O 138333831 PQCAJUWDCABIFS-QYNIQEEDSA-N 183.207 -0.131 0 1 ABAF CN1C=CC[C@@H]2[C@H]1[N@]2S(C)(=O)=O 1857538893 XUTYJTSZFNVLBV-ZXFLCMHBSA-N 188.252 -0.195 0 1 ABAF COC(=O)CONC(C)=O 14589932 RLCLQJYIHKSICW-UHFFFAOYSA-N 147.130 -0.773 0 1 ABAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2 100471170 PHMBVCPLDPDESM-NGJRWZKOSA-N 185.223 -0.085 0 1 ABAF endogenous,in-man C=c1cnc2nc(O)cn12 2356283043 AUGZNHPKSWXHMI-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF NCCO/C=C/C[C@H](N)C(=O)O 34632748 GYBSHHFMEYHQNH-HBAKDTRXSA-N 174.200 -0.723 0 1 ABAF C/C=C\[C@@H](O)[C@H]1OC(=O)C[C@H]1O 83924184 SCZBXCWCQZXSMJ-ZVSXQYKGSA-N 172.180 -0.400 0 1 ABAF in-vitro CCOC(=O)[C@H]1C[C@H](O)C(=O)N1C 5831293 ZHBUIPJNZSISBH-RITPCOANSA-N 187.195 -0.859 0 1 ABAF COC(=O)[C@H]1[C@@H](C)N1C 73335116 RQTKQDQOBBACGS-YDQIFQPMSA-N 129.159 -0.138 0 1 ABAF O=C1C=CO[C@H](CO)C1=O 147324263 MKRAYGAUZOOZHG-RXMQYKEDSA-N 142.110 -0.971 0 1 ABAF O=c1nc2[nH][nH]cc2c2ncnn12 1772574877 CJKZTBFQGVPLDM-UHFFFAOYSA-N 176.139 -0.706 0 1 ABAF O=c1cncc(OCCO)[nH]1 82053196 HHTSFILHAUOTEU-UHFFFAOYSA-N 156.141 -0.859 0 1 ABAF Nc1nn(O)c2ccccc2[n+]1=O 102941662 IXYJYQXOGZZTAV-UHFFFAOYSA-N 179.159 -0.230 0 1 ABAF CC1(C)NC(=O)[C@H](Cc2cnc[nH]2)N1 169332761 IOQHCLRGNWJDML-ZETCQYMHSA-N 194.238 -0.224 0 1 ABAF NC(=O)CCC(NC(N)=O)=C(O)O 69488643 MYRUGGFHZMKNLO-UHFFFAOYSA-N 189.171 -0.795 0 1 ABAF endogenous,in-vitro COC[C@]1(O)OC(=O)C=C1C 95590942 URFTVIJCFDWODA-ZETCQYMHSA-N 158.153 -0.176 0 1 ABAF C=C1NNC(=O)C(C(=O)O)=C1C 958527455 OEBSINKTVCOFNB-UHFFFAOYSA-N 168.152 -0.464 0 1 ABAF CCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26716893 AWNXRLQSHNQYNX-OFPUPOEVSA-N 189.255 -0.913 0 1 ABAF C[C@]1(C(=O)O)CC([P@@H](=O)O)=NN1 169336166 MQTIAZDMEZYTMR-RXMQYKEDSA-N 192.111 -0.397 0 1 ABAF C=[S@@](C)(O)=NC(=O)CN 957902455 BALNERCUTCEFDR-VIFPVBQESA-N 150.203 -0.656 0 1 ABAF O=C1C[C@H]2CCC=C2[C@](O)(CO)O1 211009424 QTCDAEXXECYNNS-MUWHJKNJSA-N 184.191 -0.049 0 1 ABAF C=c1cnc2coc(=N)n12 2356283625 VYOVMWOHUYFWQG-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF N[C@@H](C=CCCC(=O)O)C(=O)O 2356518497 RSELGJIRXXSQRO-YFKPBYRVSA-N 173.168 -0.181 0 1 ABAF C=c1nc(O)n2nccc12 2356582364 GOBITCPTYCFYAK-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=C(S)N1CCNCC1 139123167 DVAFBRQCRKGRDW-UHFFFAOYSA-N 146.215 -0.059 0 1 ABAF C=c1cnn2c(=C)onc12 2356332968 KVAZPRHEJOADQN-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CC(=O)NC(CO)=C(O)O 69488618 ZWIHKSMXOARWIG-UHFFFAOYSA-N 147.130 -0.600 0 1 ABAF endogenous,in-vitro OC=c1ncn2cncc12 2356283142 FWXODJYCOIDSOH-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF O=P(O)(O)OC(CO)=C(O)O 69480506 ZEHUDTYYSWNGJI-UHFFFAOYSA-N 186.056 -0.627 0 1 ABAF endogenous,in-vitro COC(=O)[C@H]1C[C@H]2N[C@@H]1CCC2=O 26166634 PQCAJUWDCABIFS-RRKCRQDMSA-N 183.207 -0.131 0 1 ABAF C[C@@H](N)C(=O)NC(=C(O)O)[C@@H](C)O 100385849 HBUUZYFIORWACB-QWWZWVQMSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro C=c1cc(O)c2nncn12 2356283532 QKQVEQWLKBLTAS-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CCC1(O[N+](=O)[O-])CN([N+](=O)[O-])C1 1646749 YBNAPOXGHFUUGH-UHFFFAOYSA-N 191.143 -0.149 0 1 ABAF Cc1cn([C@H]2COCO2)c(=O)[nH]c1=O 29568427 FEATVZIPRJJFHJ-ZCFIWIBFSA-N 198.178 -0.652 0 1 ABAF CN1CCN(CC[C@@H](N)N=O)CC1 957695404 UPPTYSBBUYYRFP-QMMMGPOBSA-N 186.259 -0.325 0 1 ABAF CC(NC(=O)[C@H](N)[C@@H](C)O)=C(O)O 100388082 LXBDZKRQHAIKLX-RFZPGFLSSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro Cc1nn(O)cc1CN 95596121 RLNJESMCLLHWAX-UHFFFAOYSA-N 127.147 -0.112 0 1 ABAF [O]N(O)O 263614650 QHXLGJLBQDZNQG-UHFFFAOYSA-N 64.020 -0.588 0 1 ABAF in-vitro C=C1C=CN2C(=N1)NN=C2C(=O)O 958003423 QAMOLQBCVBQSQY-UHFFFAOYSA-N 178.151 -0.313 0 1 ABAF N=C(N=O)[C@H]1C(N)=NON1O 169687908 FTKGBMCKJZZCGG-SFOWXEAESA-N 159.105 -0.993 0 1 ABAF C=c1ncn2cnc(O)c12 2356489560 BKDJADFCJGARAY-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=c1ncn2[nH]cccc1-2 2356754457 CWIGMQKDOGVHCD-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF CC1=C(O)[C](C(=O)O)C(CO)=CN1 2356873987 MSZQJLAYNFZZHY-UHFFFAOYSA-N 184.171 -0.086 0 1 ABAF CCc1[nH]c(N)c(C(N)=O)c1O 957942116 REUBLVZOPNLQGP-UHFFFAOYSA-N 169.184 -0.036 0 1 ABAF C=c1[nH]c(=O)c2ccnn12 2356283204 HYSDSDZZWVTKOB-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF N[C@@H](C(=O)O)[C@H]1CC(Cl)=[N+]([O-])O1 2356445678 JSFQABXWCIUZGF-VVJJHMBFSA-N 194.574 -0.750 0 1 ABAF OC[C@H]1C[C@H](O)C[C@@H]1O 207432247 HXUPUZHHZBLALZ-SRQIZXRXSA-N 132.159 -0.890 0 1 ABAF C[n+]1cccc(CN)c1 98209238 MNWIURYABWVSGR-UHFFFAOYSA-N 123.179 -0.030 0 1 ABAF in-vitro COC(=O)[C@H](C)N1C[C@@H]1C(=O)OC 28564404 FXMLKVDNSKCHDD-NSYCXJRNSA-N 187.195 -0.595 0 1 ABAF Cn1oc2c(c1=O)CNCC2 95590194 NUTMLTZBTPUNFU-UHFFFAOYSA-N 154.169 -0.376 0 1 ABAF CC(C)=C1NC=C(C(=O)O)C(=O)N1 957723673 QJJICAXIECDHMW-UHFFFAOYSA-N 182.179 -0.074 0 1 ABAF C=c1[nH]c2nnoc2c1=C 2356386834 XMBFRXUCOSZVNL-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF C=c1[nH]c2nccn2c1=O 2356619192 WOMNZENRHPVBBF-UHFFFAOYSA-N 135.126 -0.848 0 1 ABAF CN1C=C(CC(=O)O)N(C)[C]1N 2356821884 OUDSAMLZLKNKOR-UHFFFAOYSA-N 170.192 -0.415 0 1 ABAF O=C1OCC[C@@H]2[C@H](O)C=C(CO)[C@H]12 2356851015 QCYKRAREOWXMKW-PRJMDXOYSA-N 184.191 -0.541 0 1 ABAF C[C@@H](O)[C@@H](NC=N)C(=O)O 69488527 QWSBQCOTSFHBBJ-QWWZWVQMSA-N 146.146 -0.983 0 1 ABAF endogenous,in-vitro CC[C@@H](C)N1C(=O)N[C@@H]2NC(=O)N[C@H]21 4008772 BVRYVBGSHKVBDY-SRQIZXRXSA-N 198.226 -0.225 0 1 ABAF c1cnnnn1 64624470 DPOPAJRDYZGTIR-UHFFFAOYSA-N 82.066 -0.733 0 1 ABAF in-vitro CO[C@@H](O)CCC(=O)O 98208999 ONECVBBAMLSRPV-RXMQYKEDSA-N 134.131 -0.184 0 1 ABAF in-vitro C=c1nc2o[nH]nc-2c1=C 2356284256 UFOIGYHBYDCXPY-UHFFFAOYSA-N 135.126 -0.677 0 1 ABAF Nc1ccc2nc(N)n[n+]([O-])c2c1 1617273 YUZZCHAYPRBRDE-UHFFFAOYSA-N 177.167 -0.572 0 1 ABAF N[C@H]1[C@@H](O)Cc2ccccc2C[C@H]1O 101705697 AJCLHHHGQSQVTH-JGPRNRPPSA-N 193.246 -0.166 0 1 ABAF CCCN[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O 28476061 SGCUBGMIPHDTJO-RBXMUDONSA-N 187.239 -0.993 0 1 ABAF CN1O[C@H]2[C@@H]3CC[C@H](C[C@@H]2C1=O)N3 49807402 WKNOEFQVIYRLMH-VGRMVHKJSA-N 182.223 -0.101 0 1 ABAF Cc1ccc2c(c1)=[N+]([O-])[C@@H](C)[N+]=2[O-] 102778420 NAYDHSBZDPBSRP-ZETCQYMHSA-N 178.191 -0.668 0 1 ABAF O=C(O)CCNC1=CCCN1 957719825 WMNZWRZNMHOABH-UHFFFAOYSA-N 156.185 -0.115 0 1 ABAF CO[C@@]1(CO)OCCC1=O 1911579562 ATNUKGNUKYQDJJ-LURJTMIESA-N 146.142 -0.689 0 1 ABAF C=c1oc(=C)n2nncc12 2356283888 FVKWEGNIKHKGCQ-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF Cc1nccnc1C[C@H](O)[C@H](O)CO 14638253 KIUSNPVZHFRLAJ-DTWKUNHWSA-N 198.222 -0.958 0 1 ABAF C[C@H](O)C(NC(=O)[C@@H](C)N)=C(O)O 100385852 HBUUZYFIORWACB-DMTCNVIQSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro C[C@H]1C=C[C@@H](C)[C@@H]2[C@H](O)NC(=O)[C@@]12O 96908871 XAUZUUAUWTUMEU-IPOBJWQNSA-N 197.234 -0.376 0 1 ABAF CC(=O)NC(C)(C)[C@@H](N)N=O 957671201 ZMGLXWLMCAGIEI-YFKPBYRVSA-N 159.189 -0.048 0 1 ABAF C=c1[nH]cc[n+]1=C 100409376 LXMYJGZUGPBMBQ-UHFFFAOYSA-N 95.125 -0.648 0 1 ABAF CCN[C@H]1CO[C@@H](O)C[C@@H]1OC 6424827 OSWHMLHEYCWQRU-BIIVOSGPSA-N 175.228 -0.282 0 1 ABAF in-vitro [O]P(O)O 263614157 BCIVNNPAGCBIJQ-UHFFFAOYSA-N 80.987 -0.372 0 1 ABAF in-vitro C[C@H](O)[C@H](O)C=CC=CCO 2356324979 LSPIBEIDSFWFRY-JGVFFNPUSA-N 158.197 -0.167 0 1 ABAF O=C(O)/C=C/C1=CC(=O)C(O)=C[C@H]1O 62241115 ZDUUJTSRZWILGW-UGQQDIOTSA-N 196.158 -0.061 0 1 ABAF in-vitro O=[N+]([O-])O[C@@H]1CO[C@@H]2CCO[C@H]21 116193672 GJDRZSIMCRVZLH-HSUXUTPPSA-N 175.140 -0.249 0 1 ABAF C[PH](O)(O)C=N 169686062 PFISDCJTBSEFHD-UHFFFAOYSA-N 109.065 -0.212 0 1 ABAF c1nnnn1[C@H]1CN2CCC1CC2 3790909 WHVQRGDBXLRBJP-QMMMGPOBSA-N 179.227 -0.060 0 1 ABAF C[C@H](O)[C@H](O)C=C[C@@H]1NC=CO1 2356386403 HTZRIYDTCTWCDB-XLPZGREQSA-N 171.196 -0.299 0 1 ABAF Cc1nc2c3c[nH][nH]c3nc(=O)n2n1 1772584728 JJVHAAUAEVMEAK-UHFFFAOYSA-N 190.166 -0.398 0 1 ABAF C[C@@H]1C[S@](=O)[C@@H](C(=O)O)CN1 2356332249 BJXNDKXAOJNGDY-NWWTUURKSA-N 177.225 -0.820 0 1 ABAF CC(C)[C@@H](C(=O)O)C(=O)C(=O)O 1529895 HIIZAGQWABAMRR-SCSAIBSYSA-N 174.152 -0.003 0 1 ABAF in-vitro Cc1[nH]n(C2=NCCN2)c(=O)c1C 138886482 VLCFIAATYYGCTE-UHFFFAOYSA-N 180.211 -0.399 0 1 ABAF C1OC[C@H]2O[C@@H]3COC[C@H]3O[C@@H]12 2356610034 SSCNGZRUIGSXRM-XUTVFYLZSA-N 172.180 -0.432 0 1 ABAF O=C1OCC[C@@H]2C=C[C@@](O)(CO)[C@H]12 2356814874 CLZYRESTDNJHFA-ACLDMZEESA-N 184.191 -0.541 0 1 ABAF OC=c1ccn2cnnc12 2356284232 SQFWOBBCTMYAQD-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF COC[C@@H](N)N=O 957756593 CBVPFXNPSNSCJI-VKHMYHEASA-N 104.109 -0.316 0 1 ABAF CC=C[C@H](O)[C@@H]1OC(=O)C[C@@H]1O 2356609229 SCZBXCWCQZXSMJ-HAFWLYHUSA-N 172.180 -0.400 0 1 ABAF OC1=N[C@@H]2N=CN=C[C@@H]2N1 85587800 GIKQOZJNGHZXSN-IMJSIDKUSA-N 138.130 -0.689 0 1 ABAF endogenous,in-man N[C@H](CN1CCC(O)CC1)N=O 957695231 IGHIUQVSMHGAHL-ZETCQYMHSA-N 173.216 -0.506 0 1 ABAF COC1=C(C(=O)O)[C@@H](C)CO[C@H]1O 2356717502 TXMKZYZATZZMPU-RNHFCUEFSA-N 188.179 -0.044 0 1 ABAF N[C@@H](C=CCP(=O)(O)O)C(=O)O 2356606536 TUMOUMLCWZEIRK-BYPYZUCNSA-N 195.111 -0.868 0 1 ABAF CC1(C)Nc2nc(O)nc(=O)n2[C@H]1O 2356856756 SDFNUIRNRULFGI-VKHMYHEASA-N 198.182 -0.961 0 1 ABAF C=C1N=C2NC(CCN)=CN2NC1=C 957999571 VRVLDABLUIGIKS-UHFFFAOYSA-N 191.238 -0.017 0 1 ABAF C[C@@H](O)CCCC(=O)NCC(=O)O 1561528255 YAFMZZZZHXVTEJ-ZCFIWIBFSA-N 189.211 -0.262 0 1 ABAF C=c1oc(=C)c2[nH]nnc12 2356283849 DGYZHNZDPSLAKY-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF COC(=O)[C@@H]1[C@@H](C)[N@@]1C 1857623612 RQTKQDQOBBACGS-JCGDXUMPSA-N 129.159 -0.138 0 1 ABAF CCOC1=CC(=O)N(CCN)C1 206060667 CPMYTCVNFHVMKV-UHFFFAOYSA-N 170.212 -0.292 0 3 ABAF NC1=NC2=NC=N[C@@H]2C(S)=N1 5837846 UHLHHUAQNRJGFS-REOHCLBHSA-N 167.197 -0.548 0 1 ABAF in-vitro OCc1ccc2c(O)nc(O)nc2n1 587560282 DXXCXZHIGHBPJT-UHFFFAOYSA-N 193.162 -0.072 0 1 ABAF O=C(O)[C@@H]1C=CC([N+](=O)[O-])=C[C@@H]1O 71789575 QMPXKXHGSZCNNS-RITPCOANSA-N 185.135 -0.222 0 1 ABAF CCCNC[C@@H](N)P(=O)(O)O 225973626 WQIIZRIJSQZVGR-YFKPBYRVSA-N 182.160 -0.552 0 1 ABAF CO[C@@H](C(=O)O)C1=CN(C)[CH]N1C 2356852345 ROSCMCYZNLXQBZ-SSDOTTSWSA-N 185.203 -0.076 0 1 ABAF OCCNC1=NCc2cccnc2N1 299853189 GXQAJICSHVDPBR-UHFFFAOYSA-N 192.222 -0.055 0 1 ABAF Cn1cc(C2=C[C@H](C(=O)O)ON2)cn1 957978283 IVFXQNCJBLIDKP-SSDOTTSWSA-N 195.178 -0.251 0 1 ABAF CC1=NNC(=O)[C@@H](N2CCOCC2)C1 1857633152 WOUFQVMOTVQGJH-QMMMGPOBSA-N 197.238 -0.417 0 1 ABAF Nc1nnn([C@]23CCCN(CC2)C3)n1 14064 IMCUJSPDNCKTDF-MRVPVSSYSA-N 194.242 -0.550 0 1 ABAF NCCOCc1nc2cnncc2[nH]1 587246169 LEIALYHCLYGNBC-UHFFFAOYSA-N 193.210 -0.172 0 1 ABAF C[C@]1(O)C[C@@H](O)[C@H]2CC(=O)OC[C@@H]21 33832086 LKZXAOPEOQRJLJ-LKHWLPBLSA-N 186.207 -0.319 0 1 ABAF biogenic,in-vitro O=[N+]([O-])N1C=NC=NC1 33913828 BBKITNQUCNTOHU-UHFFFAOYSA-N 128.091 -0.492 0 1 ABAF in-vitro COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](C)C1 103275161 MTZZIRVSGBFESI-NJUXHZRNSA-N 186.207 -0.153 0 1 ABAF CN1C(=N)C2=NC=NC2=NC1=O 2356305401 SZCNZRFITNOUEL-UHFFFAOYSA-N 163.140 -0.090 0 1 ABAF CC(=O)C[C@@H]1C[C@H](O)[C@H](O)CO1 2356799917 PLDQRSPZRNAGLA-GJMOJQLCSA-N 174.196 -0.524 0 1 ABAF O=[N+](NO)N1CCC(O)CC1 1772577452 CDFIBQWDONQQON-UHFFFAOYSA-N 162.169 -0.969 0 1 ABAF C1OC[C@@H]2O[C@@H]3COC[C@H]3O[C@@H]12 2356610032 SSCNGZRUIGSXRM-ODANAHCNSA-N 172.180 -0.432 0 1 ABAF C=c1ccc2nc(=N)on12 2356411406 OJNSXKCNTYZWJS-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF C/C=C/[C@@H](O)[C@H]1OC(=O)C[C@H]1O 13460654 SCZBXCWCQZXSMJ-HFQVNHGWSA-N 172.180 -0.400 0 1 ABAF in-vitro CN(C)c1cc2c(cc1N)=NC(=O)N=2 504198276 PHCNXWCDFHSVQB-UHFFFAOYSA-N 190.206 -0.292 0 1 ABAF CONC(=O)CCCP(=O)(O)O 95572642 SWBPZYOZAXDBKK-UHFFFAOYSA-N 197.127 -0.378 0 1 ABAF N[N+](=O)[O-] 263614725 SFDJOSRHYKHMOK-UHFFFAOYSA-N 62.028 -0.863 0 1 ABAF in-vitro Cc1nccnc1C[C@H](O)[C@@H](O)CO 14638250 KIUSNPVZHFRLAJ-IUCAKERBSA-N 198.222 -0.958 0 1 ABAF biogenic,in-vitro OC[C@H]1O[C@@H]([n+]2cccnc2)C[C@@H]1O 95636012 QXSSBLXVXGHFPA-DJLDLDEBSA-N 197.214 -0.990 0 1 ABAF in-vitro CS[C@@H](N)CNCC(=O)O 98043988 ZGUQIPTUGCTNDC-SCSAIBSYSA-N 164.230 -0.692 0 1 ABAF in-man CO[P@](N)(=O)OC[C@H](N)C(=O)O 58638783 SQHZWLBEEDRWJP-CMEQDNRLSA-N 198.115 -0.872 0 1 ABAF in-vitro CC1=C[C@H](O)[C@H](O)[C@@H]2OC(=O)O[C@@H]12 2356380127 RYEUJNKDXDLZBY-AXMZGBSTSA-N 186.163 -0.428 0 1 ABAF O=c1ccc2[nH][nH]cnc1=2 2356711728 TUGKGCCLNLIVSZ-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF C=c1[nH]c(=C)c2onnc12 2356284140 PRVIHFYYKWRPPV-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF O=CNC(CC(=O)O)=C(O)O 69488739 YVHCOQXSCHCOFC-UHFFFAOYSA-N 161.113 -0.508 0 1 ABAF endogenous,in-vitro CCCNC[C@H](N)P(=O)(O)O 225973639 WQIIZRIJSQZVGR-RXMQYKEDSA-N 182.160 -0.552 0 1 ABAF N[C@]1(C(=O)O)[C@H]2CC[C@@H]1[C@@H](C(=O)O)C2 29330120 HWVSNQLIQVRAMF-OLNRIVSGSA-N 199.206 -0.101 0 1 ABAF COC[C@@]1(O)OC(=O)C=C1C 95590941 URFTVIJCFDWODA-SSDOTTSWSA-N 158.153 -0.176 0 1 ABAF C[C@@H]1NC=CC(=O)C1=O 137847147 KXJSBQPACZJUDF-BYPYZUCNSA-N 125.127 -0.370 0 1 ABAF CN1O[C@H]2C[C@H]3CC[C@H](N3)[C@H]2C1=O 49803839 VHRVXMYYGOQSQF-VGRMVHKJSA-N 182.223 -0.101 0 1 ABAF Oc1c2nnnc-2nc2n1CCS2 101033935 NVDLXXNQSLZJIY-UHFFFAOYSA-N 195.207 -0.016 0 1 ABAF N[C@]1(C(=O)O)C[C@@H]2CC[C@H]1[C@H]2C(=O)O 13652444 FWDRMAAPXRQEDA-WWSLTDMBSA-N 199.206 -0.101 0 1 ABAF COCc1noc([C@H]2CN=CNC2)n1 13761763 BXAWVPFKZADADI-UHFFFAOYSA-N 196.210 -0.069 0 1 ABAF O=C(O)C[C@@H]1NC[C@@H]2CCCN2C1=O 96929741 LDIKVMIGZZXMNT-BQBZGAKWSA-N 198.222 -0.576 0 1 ABAF CC1=C2COC(=O)[C@H](CO)[C@H]2[C@H](O)C1 1857609294 QRRJKZPKFWDJHK-FTLITQJKSA-N 198.218 -0.151 0 1 ABAF C=c1cnn2cc(O)nc12 2356566377 FWVVYAHVUVBQSW-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=CC1=C[C@@](O)(NC)C(=O)C1 2356872527 YZTQHGKSGZVTLX-QMMMGPOBSA-N 153.181 -0.020 0 1 ABAF C=c1nc2cnon2c1=C 2356400960 PBIHOSFAPJVOGF-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF CC1=CN(C)C2=N[C@@H](N)NC(=O)C2=C1 27426021 BVYZVVHRQPDCLG-SECBINFHSA-N 192.222 -0.467 0 1 ABAF CN1C=CC[C@@H]2[C@H]1[N@@]2S(C)(=O)=O 1857538892 XUTYJTSZFNVLBV-BHNWBGBOSA-N 188.252 -0.195 0 1 ABAF CC(NC(=O)[C@H](C)N)=C(O)O 39072907 CEPDREJBWXWTIN-VKHMYHEASA-N 160.173 -0.245 0 1 ABAF endogenous,in-vitro CC[C@@H](O)CCC(=O)NCC(=O)O 1561528205 MRWDIRTUXFYBHJ-ZCFIWIBFSA-N 189.211 -0.262 0 1 ABAF C[C@@H](O)[C@H](O)C=CC=CCO 2356324975 LSPIBEIDSFWFRY-HTQZYQBOSA-N 158.197 -0.167 0 1 ABAF O=C(O)C[C@H]1C(=O)O[C@H]1C(=O)O 2356416756 FFECMNQDTNCATK-VVJJHMBFSA-N 174.108 -0.913 0 1 ABAF CN1[CH]N(C)c2c(O)nc(=N)[nH]c21 2356828258 MPBOQTCXQBPFPB-UHFFFAOYSA-N 180.191 -0.400 0 1 ABAF Cn1cc([C@H](N)N=O)nn1 957982780 PBOSCVZGBBPZOQ-SCSAIBSYSA-N 141.134 -0.461 0 1 ABAF C=c1cnc2cnc(O)n12 2356351105 QBGJOYZUBBBGIQ-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C[C@@H](C(=O)O)C(=O)C(=O)O 13542422 CXJNNMFPXAHDPF-UWTATZPHSA-N 146.098 -0.639 0 1 ABAF in-vitro O=C1N2CCC[C@H]2CS1(=O)=O 5849954 AEPZRULXCKGTFI-YFKPBYRVSA-N 175.209 -0.001 0 1 ABAF O=C1NCCN=C1C1=C(O)OCC1 103121429 KVNMBXJMXFHOPF-UHFFFAOYSA-N 182.179 -0.253 0 1 ABAF O=C1OC[C@@H]2C(=CCO)[C@H](O)C[C@@H]12 2356760095 WJJBBOSKMWTZLS-BWZBUEFSSA-N 184.191 -0.541 0 1 ABAF O=C(O)c1occ(O)c(=O)c1O 13339233 FSZYSZXTKRDSLF-UHFFFAOYSA-N 172.092 -0.251 0 1 ABAF CO[PH](O)(O)[C@H](C)O 98208662 XATIWXSFCCTZRB-GSVOUGTGSA-N 142.091 -0.549 0 1 ABAF in-vitro C[S@@](=N)(=O)CCP(=O)(O)O 102788569 SYMPVCLZNPUPFB-SNVBAGLBSA-N 187.157 -0.159 0 1 ABAF Cc1nc2nncnn2c(=O)c1C 3591623 UOJAJKRXXQAZCU-UHFFFAOYSA-N 177.167 -0.504 0 1 ABAF CO/C(O)=C/C1=NCCNC1=O 101491673 KUGOSCGBFCSECZ-GQCTYLIASA-N 170.168 -0.397 0 1 ABAF O=C1NC(=O)/C(=C/c2ccnnc2)N1 1857583925 BZGDZHNBLIJBJO-UTCJRWHESA-N 190.162 -0.343 0 1 ABAF OC=c1cnn2ccnc12 2356284317 WVXSXRWMGKCIQF-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF O=[N+](NO)N1CCC[C@H]1CO 377811973 PQARKDYHANQVKM-YFKPBYRVSA-N 162.169 -0.969 0 1 ABAF C=c1on2ccnc2c1=N 2356689269 DCCNRUGKNXGZNE-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=C(O)CCC1=CCC(=O)NN1 6158065 WEWGVODNYSASSF-UHFFFAOYSA-N 170.168 -0.240 0 1 ABAF O=C(NC=C(O)O)[C@@H]1CCCN1 69487780 CEGMXLZAVMUPEZ-YFKPBYRVSA-N 172.184 -0.231 0 1 ABAF endogenous,in-vitro C[C@@H](N)C(=O)NC=C(O)O 100385784 IDKKWWQIUDKZRD-GSVOUGTGSA-N 146.146 -0.635 0 1 ABAF endogenous,in-vitro CN[C@@H](COP(=O)(O)O)C(C)=O 84757010 SJOWPHHBVLXJHH-YFKPBYRVSA-N 197.127 -0.727 0 1 ABAF in-man O=C(O)C=CC1=CC=C[C@H](O)[C@@H]1O 2356317908 AEUBLTTWYCDTGM-IONNQARKSA-N 182.175 -0.155 0 1 ABAF C[C@H](O)[C@@H](O)C=CC=CCO 2356324984 LSPIBEIDSFWFRY-YUMQZZPRSA-N 158.197 -0.167 0 1 ABAF Cc1c(CN(C)C)no[n+]1[O-] 40424666 PBKLWXMQDSXCLT-UHFFFAOYSA-N 157.173 -0.322 0 1 ABAF C[N+]1=C2SC=NN2C(=O)CC1=O 100771385 MSFVKBVQXUIEGP-UHFFFAOYSA-N 184.200 -0.566 0 1 ABAF N[C@H](C=C=CC(=O)O)C(=O)O 238784442 LIYSIJJTQWXTKL-TZSIZLIMSA-N 157.125 -0.806 0 1 ABAF CC(=O)OC[C@@H](O)/C=C1/C=CC(=O)O1 1911581855 JXZQQWMLTUFINJ-OJKBXMANSA-N 198.174 -0.093 0 1 ABAF C=c1[nH]c(=C)c2nonc12 2356283660 WNUACXQOFLUYFE-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF O=C1C=C(CO)C(=CCO)O1 2356658129 HLJKDERCZVTVSN-UHFFFAOYSA-N 156.137 -0.662 0 1 ABAF CO[C@@H]1S[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O 40676384 OTKUMPFAUPUORD-ULQPCXBYSA-N 194.252 -0.823 0 1 ABAF OC=c1cnc2ccnn12 2356592880 NSBZOUQGTANGDL-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF Nc1nc(=O)nc2s[nH]nc1-2 104113458 UMJFOUMNSNOAKJ-UHFFFAOYSA-N 169.169 -0.692 0 3 ABAF C=C1C=C(OCCN)N2NC=NC2=N1 958006918 JCSCKUUYMWDRIP-UHFFFAOYSA-N 193.210 -0.465 0 1 ABAF N[C@]1(C(=O)O)C[C@@H]2CC[C@@H]1[C@H]2C(=O)O 100790744 FWDRMAAPXRQEDA-SOVPELCUSA-N 199.206 -0.101 0 1 ABAF C[C@@H](O)[C@]1(C)CC(=O)NC1=O 202037999 YPHULFCUFXXVGD-FBCQKBJTSA-N 157.169 -0.580 0 1 ABAF O[C@@H]1C=CS[C@H]1O 141278746 ZJGSTRSVRLYTFZ-QWWZWVQMSA-N 118.157 -0.074 0 1 ABAF CCOC(=O)[C@@H](C)NC(O)=CNN 2356866627 WGSONHMJHCBBTM-RXMQYKEDSA-N 189.215 -0.652 0 1 ABAF O=C(O)[C@H](O)C=C(O)O 6292506 QFBHYOKSQPPXHZ-UWTATZPHSA-N 134.087 -0.611 0 1 ABAF in-vivo OC1=N[C@H]2N=CN=C[C@@H]2N1 85587804 GIKQOZJNGHZXSN-IUYQGCFVSA-N 138.130 -0.689 0 1 ABAF endogenous,in-man C=c1cnn2nc(O)cc12 2356283851 DJRMIQCQOFPGQT-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF COC(=O)[C@H](C)[N@@]1C[C@@H]1C(=O)OC 1857547005 FXMLKVDNSKCHDD-CCGCGBOQSA-N 187.195 -0.595 0 1 ABAF CN1CCO[C@]1(C)CO 73369047 YHOHBJSXXACKHY-ZCFIWIBFSA-N 131.175 -0.343 0 1 ABAF O=c1ccc2ccn[nH]n1-2 2356283034 ALWZOYJZMXINFV-UHFFFAOYSA-N 135.126 -0.002 0 1 ABAF C[C@H]1C=C[C@@H](C)[C@@H]2[C@@H](O)NC(=O)[C@@]12O 169300785 XAUZUUAUWTUMEU-MGPZHUSASA-N 197.234 -0.376 0 1 ABAF C=C1C=C(C(=O)O)N2NC=NC2=N1 958006904 ATFWJFLAGWUEHT-UHFFFAOYSA-N 178.151 -0.313 0 1 ABAF CCCC[C@H](N)C(O)O 58632220 SUCLLBDDWGZXQQ-YFKPBYRVSA-N 133.191 -0.185 0 1 ABAF in-vitro C[C@@H]1C[C@H](N)N[C@H]1C(=O)O 33821558 ZELPFFKOULVLMW-UOWFLXDJSA-N 144.174 -0.646 0 1 ABAF in-vivo CCOC(=O)[C@H]1C[C@@H](O)C(=O)N1C 102957429 ZHBUIPJNZSISBH-PHDIDXHHSA-N 187.195 -0.859 0 1 ABAF COC(=O)[C@@H]1[C@H](C)[N@]1C 1857623614 RQTKQDQOBBACGS-VPLCAKHXSA-N 129.159 -0.138 0 1 ABAF O=C(O)[C@]1(O)C=CCCC1=O 14497258 WEZWWZKUBQCMBL-ZETCQYMHSA-N 156.137 -0.279 0 1 ABAF in-vitro C[P@@](=O)(O)OC[C@H](N)C(=O)O 58638611 GQKAGYTWOXMURY-VKHMYHEASA-N 183.100 -0.770 0 1 ABAF in-vitro C=c1ncn2cc(O)nc12 2356607203 FFXYABBPYNFHDB-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF CO[C@@H](CO)[C@@]1(O)OC(=O)C=C1C 2356870327 XQAIXLUSZOVBMW-XPUUQOCRSA-N 188.179 -0.815 0 1 ABAF C=C1NC[C@@H](C(=O)O)N1 957719050 QTHWITNYEJHUDI-BYPYZUCNSA-N 128.131 -0.896 0 1 ABAF O=C(O)C[C@H]1C(=O)O[C@@H]1C(=O)O 238735428 FFECMNQDTNCATK-FONMRSAGSA-N 174.108 -0.913 0 1 ABAF Cc1cc(=O)c(O)c(C(=O)O)n1O 1857748262 WUJGHSDZXNJBNE-UHFFFAOYSA-N 185.135 -0.202 0 1 ABAF CCSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O 3781688 SSZPLWKWPFPRLF-GBNDHIKLSA-N 194.252 -0.822 0 1 ABAF CCOC(=O)C[C@@H](N)N=O 957756680 HSBLPKNNJOVHOU-BYPYZUCNSA-N 146.146 -0.009 0 1 ABAF O=P(O)(O)OCC(O)=C(O)O 69480508 VARUZFXGTDMTRC-UHFFFAOYSA-N 186.056 -0.061 0 1 ABAF endogenous,in-vitro O=c1[nH]cnc2c1ccc[n+]2[O-] 103252588 LGMKECHTRRJYRX-UHFFFAOYSA-N 163.136 -0.444 0 1 ABAF C[C@H](O)Cc1nc2cnnc(O)c2[nH]1 586891155 NDWTWODSLOEBOA-BYPYZUCNSA-N 194.194 -0.018 0 1 ABAF C[S@](=N)(=O)CCP(=O)(O)O 64491719 SYMPVCLZNPUPFB-JTQLQIEISA-N 187.157 -0.159 0 1 ABAF NCS[O] 584905684 XKNXLJATMQDRDT-UHFFFAOYSA-N 78.116 -0.019 0 1 ABAF in-vitro OC=c1ccc2nncn12 2356284177 QYYFFSBKGMOAPL-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF C=c1cc2onnn2c1=C 2356283560 RXFZDYZYXOJKFM-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF COC(=O)[C@H]1C[C@@H]2N[C@@H]1CCC2=O 169368799 PQCAJUWDCABIFS-XVMARJQXSA-N 183.207 -0.131 0 1 ABAF CO[C@@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1OC 238730891 SXWBIRCAXZNEGK-RLMOJYMMSA-N 192.211 -0.886 0 1 ABAF N=c1[nH]cc2nc(CCO)nc-2[nH]1 586894450 GHQPWTSWQBOJIC-UHFFFAOYSA-N 179.183 -0.748 0 1 ABAF O=C(O)[C@H]1CC=C2NNC(=O)N2C1 957743249 MYEFROVRCNKPAC-BYPYZUCNSA-N 183.167 -0.538 0 1 ABAF O=c1[nH]c(=O)n2n1[C@@H]1C=C[C@@H]2CC1 103016171 VKVJQJBIZXBCSW-PHDIDXHHSA-N 179.179 -0.216 0 1 ABAF CC1=[N+](C)CCN1C 1639392 UXUKBISZKZUIQA-UHFFFAOYSA-N 113.184 -0.008 0 1 ABAF CS(=O)(=O)C[C@H](N)N=O 957908109 NBTDPNBGQBPTRX-GSVOUGTGSA-N 152.175 -0.918 0 1 ABAF C[C@H]1C=C[C@@H](C)[C@@H]2[C@@H](O)NC(=O)[C@]12O 169300784 XAUZUUAUWTUMEU-CSEVWPSDSA-N 197.234 -0.376 0 1 ABAF CN1C=C(CC(=O)O)N(C)[C@@H]1N 2356860349 UEEYOMXMFQGRDD-SSDOTTSWSA-N 171.200 -0.578 0 1 ABAF N[C@H](Cn1ccccc1=O)N=O 957691077 HFUYWLQXUIFMDJ-LURJTMIESA-N 167.168 -0.101 0 1 ABAF C=C1NC(=O)[C@@H]([C@@H](C)OC)N(C)C1=O 2356712579 GXNDDRVCUBWYBN-RNFRBKRXSA-N 198.222 -0.508 0 1 ABAF COC(=O)[C@H](C)[N@]1C[C@H]1C(=O)OC 1857547007 FXMLKVDNSKCHDD-WATHFIQWSA-N 187.195 -0.595 0 1 ABAF CN1[CH]N(C)c2c1ncn(C)c2=O 2356827538 BXYOPZQAWQBXKR-UHFFFAOYSA-N 179.203 -0.214 0 1 ABAF C[C@H]([C@@H](N)N=O)N1CCOCC1 957697771 OOWQXNSQHASTGK-RQJHMYQMSA-N 173.216 -0.242 0 1 ABAF CCOC(=O)[C@@H]1C[C@@H](O)C(=O)N1C 5823214 ZHBUIPJNZSISBH-NTSWFWBYSA-N 187.195 -0.859 0 1 ABAF N=Cc1c[nH]c2nc(N)[nH]c(=O)c12 95920516 BETPBINTBSWYLZ-UHFFFAOYSA-N 177.167 -0.169 0 1 ABAF in-vitro C=c1ncn2oc(=N)cc12 2356284300 VTOYHYFACNIRGC-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF C[C@@H]1O[C@H](O)C[C@@H](CO)[C@@H]1O 2356672910 BNXOUFNLXOGIOT-ZTYPAOSTSA-N 162.185 -0.917 0 1 ABAF CO[S@@](C)(=O)=S 25984336 LEBYISUPSSNHTJ-ZCFIWIBFSA-N 126.202 -0.076 0 1 ABAF CCN[C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 36351321 AWNXRLQSHNQYNX-XRBOHMRVSA-N 189.255 -0.913 0 1 ABAF CC(=O)N[C@@H](CC=CCN)C(=O)O 2356759243 VOLMYNNEVGLNMS-ZETCQYMHSA-N 186.211 -0.519 0 1 ABAF CC1=CC=C2C(=O)N[C@H](N)N=C2N1C 27428540 QORTUZFRDCQSSV-SECBINFHSA-N 192.222 -0.467 0 1 ABAF O=C1N[C@H](COP(=O)(O)O)CO1 89455581 LQJUTFAVTXBWGD-VKHMYHEASA-N 197.083 -0.796 0 1 ABAF CN1CCN(CC[C@H](N)N=O)CC1 957695403 UPPTYSBBUYYRFP-MRVPVSSYSA-N 186.259 -0.325 0 1 ABAF C=c1nnn2c(O)ccc12 2356284078 MXSSMUOADLFYCK-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF Cc1c(Cn2cncn2)no[n+]1[O-] 6520620 FLQLUWAZKFWISK-UHFFFAOYSA-N 181.155 -0.744 0 1 ABAF C[C@H]1NCC[C@@H](O)[C@H]1O 86051965 RMJCALHKIHCSMY-PBXRRBTRSA-N 131.175 -0.910 0 1 ABAF in-man C[C@H](N)C(=O)NC=C(O)O 100385787 IDKKWWQIUDKZRD-VKHMYHEASA-N 146.146 -0.635 0 1 ABAF endogenous,in-vitro CO[PH](O)(O)[C@H](C)O 263621133 VNDQGZTZPZGABV-GSVOUGTGSA-N 142.091 -0.549 0 1 ABAF in-vitro CC1=C/C(=C/C(=O)O)NNC1=O 958527446 JTPVSWLTRGQSAE-HYXAFXHYSA-N 168.152 -0.464 0 1 ABAF O=C(O)C1=CN(CCO)CC=C1 2356784303 NZZLHEWQAXGUMD-UHFFFAOYSA-N 169.180 -0.181 0 1 ABAF C=c1c(=N)on2nccc12 2356284263 UNKIOXMDPCIXLG-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF C=c1oc(=N)c2cncn12 2356449914 CJWLZNFWZOOBRQ-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF Cn1nnc([C@]23CCCN(CC2)C3)n1 26493016 XPKJXBGBLWRKCI-SECBINFHSA-N 193.254 -0.053 0 1 ABAF C=C1NC(=O)[C@H]([C@@H](C)OC)N(C)C1=O 2356712580 GXNDDRVCUBWYBN-RQJHMYQMSA-N 198.222 -0.508 0 1 ABAF COc1nnc2nn(C)cnc1-2 14589825 XCUMGPCIJRQKOH-UHFFFAOYSA-N 165.156 -0.282 0 1 ABAF CN(C)[N+](=O)NO 90160836 KLHTWXIYZUDDOS-UHFFFAOYSA-N 106.105 -0.864 0 1 ABAF N[C@@]1(C(=O)O)CC[C@@H]1[18F] 102010594 FTLDEIVHFOUQDY-AYVZGJQCSA-N 132.125 -0.100 0 1 ABAF N[C@@]1(C(=O)O)C[C@@H]2C[C@@H]1[C@@H]2C(=O)O 145675290 JCGJEPFYMOHIDP-MZEQXDKDSA-N 185.179 -0.491 0 1 ABAF C[C@@]12CCNC(=O)[C@]1(C)C(=O)NC2 26275313 PNRWRSRSOGRQOU-DTWKUNHWSA-N 182.223 -0.351 0 1 ABAF CO[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](CO)O1 5812271 XHVNRGJOROHFHV-WCTZXXKLSA-N 192.211 -0.884 0 1 ABAF N=C(N)NC1CCC(CN)CC1 98207767 NRPMCWSMDJQOJE-UHFFFAOYSA-N 170.260 -0.013 0 1 ABAF in-vitro CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O 26507647 ANAUDZOIXHBUAB-RQJHMYQMSA-N 185.179 -0.652 0 1 ABAF O=C(O)C/C=C1/NC=CNC1=O 957723670 LMZHSKQRRWXYQW-ORCRQEGFSA-N 168.152 -0.464 0 1 ABAF COC(=O)[C@@H]1C[C@H]2N[C@@H]1CCC2=O 26166629 PQCAJUWDCABIFS-FSDSQADBSA-N 183.207 -0.131 0 1 ABAF NC[C@H]1Nc2ccccc2[C@@H](O)[C@@H]1O 5594028 MAHRZOLSQHXKSH-OPRDCNLKSA-N 194.234 -0.166 0 1 ABAF O=CNC(CO)=C(O)O 69488769 AGXBHZJJEQSVGT-UHFFFAOYSA-N 133.103 -0.990 0 1 ABAF endogenous,in-vitro O=C(O)CC1=NCN=C1 100077427 RMEAVYUMFHJQAD-UHFFFAOYSA-N 126.115 -0.056 0 1 ABAF in-vitro CN1[C@@H]2C[C@@H]3C[C@@H]1[C@@H](O3)[C@@H]2O 13783711 MEGPURSNXMUDAE-FMDGEEDCSA-N 155.197 -0.409 0 1 ABAF C[C@H]1CC=C(c2nnn(C)n2)CN1 13739792 MPBNGLHQBREKHS-LURJTMIESA-N 179.227 -0.025 0 1 ABAF CCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1CO 87722652 DTUBZWJLYNQNGD-XAVMHZPKSA-N 189.255 -0.911 0 1 ABAF O=C(O)C[C@@H]1C(=O)O[C@H]1C(=O)O 238765297 FFECMNQDTNCATK-ZAFYKAAXSA-N 174.108 -0.913 0 1 ABAF O=C1OCC[C@H]2[C@H]1C(CO)=C[C@@H]2O 2356851014 QCYKRAREOWXMKW-GJMOJQLCSA-N 184.191 -0.541 0 1 ABAF O=C(O)C/C=C1/C=CC(=O)NN1 958574778 DXPOZKOAZJRKQR-DJWKRKHSSA-N 168.152 -0.464 0 1 ABAF CC(C)[C@H](O)[C@@H]1C[C@@H](O)[C@@H](O)O1 82047282 RTKQIQOYYOPPRJ-KVPKETBZSA-N 176.212 -0.529 0 1 ABAF C=c1cc(O)c2ncnn12 2356388105 RKVLKOLXUXIHHS-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF O=[N+]([O-])O[C@H]1CO[C@H]2CCO[C@H]21 40720297 GJDRZSIMCRVZLH-HCWXCVPCSA-N 175.140 -0.249 0 1 ABAF C[C@@H](N)C(=O)CP(O)O 169713840 XQAPJBHUTRNMFE-GSVOUGTGSA-N 151.102 -0.801 0 1 ABAF CC1=NNC(=O)[C@H](N2CCOCC2)C1 1857633151 WOUFQVMOTVQGJH-MRVPVSSYSA-N 197.238 -0.417 0 1 ABAF C/C=C\C1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@H]1O 169298174 QVUUTMGAHHMHQA-QAQQRIJZSA-N 198.218 -0.646 0 1 ABAF Cn1c[n+](C)c2c(O)ncnc21 8615647 AJSIAHTWMVCUGM-UHFFFAOYSA-O 165.176 -0.502 0 1 ABAF NC1=NCNC=C1 100897090 WKKCYLSCLQVWFD-UHFFFAOYSA-N 97.121 -0.582 0 1 ABAF in-vitro COC[C@]1(O)OCCC1=O 15258291 PKMXEIHYLHQMPC-LURJTMIESA-N 146.142 -0.689 0 1 ABAF c1cnc(-c2nn3nnnc3o2)cn1 1857598780 IPJQIZQPMFWESO-UHFFFAOYSA-N 189.138 -0.431 0 1 ABAF N[C]1SC=CN1CC(=O)O 2356834429 PWQUSZUIHUFSRM-UHFFFAOYSA-N 159.190 -0.003 0 1 ABAF C[N+]1=C2SC=CN2C(=O)CC1=O 28260747 GFZCTSSSJRWRRR-UHFFFAOYSA-N 183.212 -0.038 0 1 ABAF C[C@@H]1CC(=O)[C@H](O)[C@H]1O 85489634 ZJBQKWOWKMFFTA-PYWDMBMJSA-N 130.143 -0.683 0 1 ABAF biogenic,in-vitro O=C1CC[C@H](O)[C@H](O)CO1 12495569 QFCPIZSGDXQFDK-CRCLSJGQSA-N 146.142 -0.955 0 1 ABAF in-man,metabolite CC[C@@H]1N[C@H](CC)[C@H](O)[C@@H](O)[C@@H]1O 103136981 OLSJFEJSUNZHMA-WCNIORAXSA-N 189.255 -0.771 0 1 ABAF CC[C@@H](F)[C@@H]1CNC[C@@H](O)[C@@H]1O 261119824 JJOAXUOFRVBCHL-LXGUWJNJSA-N 177.219 -0.324 0 1 ABAF CC=C[C@H](O)[C@H]1OC(=O)C[C@H]1O 2356609230 SCZBXCWCQZXSMJ-SHYZEUOFSA-N 172.180 -0.400 0 1 ABAF OC=c1ncn2nccc12 2356429879 ACSQAIKWNVWFJB-UHFFFAOYSA-N 135.126 -0.256 0 1 ABAF N[C@H](CC(=O)O)Cc1ccnnn1 2356582654 RWLZUORJGZZJRW-YFKPBYRVSA-N 182.183 -0.784 0 1 ABAF CN1CCO[C@@H]([C@@H](N)N=O)C1 958527427 LOOHTVXIZUPWQE-RITPCOANSA-N 159.189 -0.632 0 1 ABAF C=c1c(=N)oc2ccnn12 2356307369 TVZADZPEXZTKNX-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF CN1O[C@H]2[C@@H]3CC[C@@H](C[C@@H]2C1=O)N3 101351500 WKNOEFQVIYRLMH-DKXJUACHSA-N 182.223 -0.101 0 1 ABAF N[C@H](CN1CCOCC1)N=O 957697776 UECPDYBXUYCWQQ-LURJTMIESA-N 159.189 -0.630 0 1 ABAF CC[C@@H](C(=O)O)[C@H](O)CC(=O)O 95617818 WOBKEWPFNDXDDF-RFZPGFLSSA-N 176.168 -0.067 0 1 ABAF in-man C=c1c(O)cn2ncnc12 2356519402 ZNCZQYZOUYOGBQ-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=c1on2nccc2c1=N 2356283357 LXRQSSBIRDOLQT-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF C[C@@]1(O)C(=O)N2CCC[C@H]2[C@H]1O 28564175 MUYUOIAWLFKIEO-BBVRLYRLSA-N 171.196 -0.897 0 1 ABAF NCCC[C@H](N)OP(O)O 28764657 WNQGZTUHADOIJX-SCSAIBSYSA-N 168.133 -0.762 0 1 ABAF CCN[C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O 36351322 AWNXRLQSHNQYNX-ZEBDFXRSSA-N 189.255 -0.913 0 1 ABAF CCCCN1C[C@H](O)C(O)[C@H](O)C1 27643708 HEYWGMZXBVJFJO-JVHMLUBASA-N 189.255 -0.815 0 1 ABAF CC(NC(=O)[C@@H](C)N)=C(O)O 39072908 CEPDREJBWXWTIN-GSVOUGTGSA-N 160.173 -0.245 0 1 ABAF endogenous,in-vitro O=[N+]([O-])[CH-]CO 100201941 NBZCANVJUJUHIO-UHFFFAOYSA-N 90.058 -0.583 0 1 ABAF in-vitro CCOC(=O)c1nn(C)[nH]c1=O 653798415 ORDBMPZDWFKQIE-UHFFFAOYSA-N 171.156 -0.715 0 1 ABAF C[C@]1(O)C[C@H](O)[C@]2(O)C=CN=C[C@@H]12 2356330657 NYACVKGWGQHMFG-JBDRJPRFSA-N 183.207 -0.553 0 1 ABAF CN[C@@H](Cc1c[nH]cn1)C(N)=O 58632112 IKHTZFHDCRBHBJ-LURJTMIESA-N 168.200 -0.975 0 1 ABAF in-vitro CN(C)C(=O)[C@@H]1CCCNN1 223577130 ILFPOGFIWYCOLK-LURJTMIESA-N 157.217 -0.669 0 1 ABAF NC1=NCN(c2ccccn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c1c(O)c2n(c1N)CCC2 957999536 LVYAQDIBGADKEH-UHFFFAOYSA-N 181.195 -0.179 0 1 ABAF CN1CCO[C@@H]([C@H](N)N=O)C1 958527426 LOOHTVXIZUPWQE-PHDIDXHHSA-N 159.189 -0.632 0 1 ABAF N/C=C/OP(=O)(O)O 6360400 KYMLMTPYCDIFEC-OWOJBTEDSA-N 139.047 -0.474 0 1 ABAF in-vivo CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO 142534310 RYHSSLFLWNVLEE-IWSPIJDZSA-N 189.255 -0.815 0 1 ABAF CC[C@@]1(O)C[C@H]2CC(=O)O[C@@H]2[C@@H]1O 6001703 OGRVWFVCTSPZKH-RSWFSCQZSA-N 186.207 -0.176 0 1 ABAF CCCN[C@@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O 40747302 SGCUBGMIPHDTJO-BGZDPUMWSA-N 187.239 -0.993 0 1 ABAF On1cc2c(n1)CCNC2 95598190 OZFHVXJTVWIDCU-UHFFFAOYSA-N 139.158 -0.234 0 1 ABAF C#C[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 33966259 NLVDSLZEVKVXBN-SFYZADRCSA-N 194.234 -0.268 0 1 ABAF O=C(O)NC(=O)[C@@H]1CCC(=O)N1 219967635 AJKYWLCHBUDYDB-VKHMYHEASA-N 172.140 -0.941 0 1 ABAF in-vitro N[C@H](C(=O)O)[C@@H]1C=C(Cl)NO1 199266979 IIOARFSVWXLVTP-OKKQSCSOSA-N 178.575 -0.618 0 1 ABAF CC(NC(=O)[C@H](N)[C@H](C)O)=C(O)O 100388085 LXBDZKRQHAIKLX-CRCLSJGQSA-N 190.199 -0.884 0 1 ABAF endogenous,in-vitro C[C@H]1O[C@@H](O)C[C@H](CO)[C@H]1O 139160239 BNXOUFNLXOGIOT-GBNDHIKLSA-N 162.185 -0.917 0 1 ABAF C=c1ncc2cc(=N)on12 2356314260 VSXLHEHBESDZEI-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF CC=C[C@H](O)[C@@H]1OC(=O)C[C@H]1O 2356609228 SCZBXCWCQZXSMJ-BBVRLYRLSA-N 172.180 -0.400 0 1 ABAF O=C1CC[C@@H](O)[C@@H](O)CO1 12495554 QFCPIZSGDXQFDK-UHNVWZDZSA-N 146.142 -0.955 0 1 ABAF in-man,metabolite C=C=C[C@@H](N)CCCNC(=N)N 62236792 JCEZJHOHMHDSJO-SSDOTTSWSA-N 168.244 -0.082 0 1 ABAF in-vitro C1CNN=N1 64624936 GBLQGXFTPLQBTA-UHFFFAOYSA-N 71.083 -0.043 0 1 ABAF in-vitro [O]C[C@H](O)CCO 144556686 QCTRQJHSQAGDDT-SCSAIBSYSA-N 105.113 -0.840 0 1 ABAF in-vitro C[C@]1(O)C[C@H](O)[C@]2(O)C=CN=C[C@H]12 2356330659 NYACVKGWGQHMFG-XGEHTFHBSA-N 183.207 -0.553 0 1 ABAF CN1C=C(CC(=O)O)N(C)[C@H]1N 2356860350 UEEYOMXMFQGRDD-ZETCQYMHSA-N 171.200 -0.578 0 1 ABAF CN1O[C@H]2[C@@H]3CC[C@H](C[C@H]2C1=O)N3 49807401 WKNOEFQVIYRLMH-OOJXKGFFSA-N 182.223 -0.101 0 1 ABAF O=C(O)C=CC1=CC=C[C@@H](O)[C@H]1O 2356317906 AEUBLTTWYCDTGM-APPZFPTMSA-N 182.175 -0.155 0 1 ABAF NC(O)=CC=C(N)O 2356821481 GBGBFESMVVCWBU-UHFFFAOYSA-N 116.120 -0.297 0 1 ABAF C[C@H](O)[C@H](O)C=CC(=O)O 2356516853 MHJHGMSWCVGANA-CRCLSJGQSA-N 146.142 -0.631 0 1 ABAF O=c1ncc2[nH][nH]ccc1=2 2356742200 ZSHNWINUGOLYJU-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF CN1CCO[C@H]([C@@H](N)N=O)C1 958527428 LOOHTVXIZUPWQE-WDSKDSINSA-N 159.189 -0.632 0 1 ABAF C=c1nnc2coc(=C)n12 2356283153 GVGBOHBYJWDKSE-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF O=C(O)C1=C[C@](O)(Cl)[C@@H](O)C=C1 62234709 XEMKTGYOKZODKM-CAHLUQPWSA-N 190.582 -0.145 0 1 ABAF in-vitro CC(NC(=O)CN)=C(O)O 69486899 YLKVXCYIXKJAEG-UHFFFAOYSA-N 146.146 -0.634 0 1 ABAF endogenous,in-vitro CN1C(=O)[C@@H]2OCCC[C@H]1C(=O)N2C 27770087 XNLZIOFFQSLGCF-RCOVLWMOSA-N 198.222 -0.578 0 1 ABAF FC1NC=CN1 100851208 IKOLTHSBXVACSQ-UHFFFAOYSA-N 88.085 -0.097 0 1 ABAF N#[N+][C@@H]1N=C(CC(=O)O)CN1 26375882 FIPDVEHRMZTASP-YFKPBYRVSA-O 155.137 -0.358 0 1 ABAF C[C@H](NCCN[C@H](C)CO)[C@@H](C)O 40670155 PGVOELKTVXJLNQ-HRDYMLBCSA-N 190.287 -0.684 0 1 ABAF CC(=O)NC(CCC(N)=O)=C(O)O 39128449 ZCGXHPUHGDMDLD-UHFFFAOYSA-N 188.183 -0.327 0 1 ABAF endogenous,in-vitro Nc1nc2c(c(=O)[nH]1)CC=N2 18187616 LOSIULRWFAEMFL-UHFFFAOYSA-N 150.141 -0.390 0 1 ABAF in-vivo O=C1O/C(=C/CO)C=C1CO 100771998 LYJDVGNTDYPSTE-LZCJLJQNSA-N 156.137 -0.662 0 1 ABAF endogenous,in-man O=P(O)(O)OC[C@@H]1CC[C@H](O)O1 13521903 DOJAXCJBQVATEM-CRCLSJGQSA-N 198.111 -0.407 0 1 ABAF in-vitro COC(=O)C[N@@]1C[C@@H]1C(=O)OC 1857575610 HMYWTXJDSDVOFH-SVGQVSJJSA-N 173.168 -0.983 0 1 ABAF O=C1OC[C@@H]2C(=CCO)[C@@H](O)C[C@H]12 2356760098 WJJBBOSKMWTZLS-RNJXMRFFSA-N 184.191 -0.541 0 1 ABAF O=C1OC[C@@H]2C(=CCO)[C@H](O)C[C@H]12 2356760100 WJJBBOSKMWTZLS-XLPZGREQSA-N 184.191 -0.541 0 1 ABAF CCCC[C@H](O)C(=O)NCC(=O)O 1561528261 YQMRIHFIEQHCOJ-LURJTMIESA-N 189.211 -0.262 0 1 ABAF CCn1c(=O)cc(N)n(C2CC2)c1=O 299832674 QOZGRUYCSXVZQW-UHFFFAOYSA-N 195.222 -0.053 0 1 ABAF C[C@H](O)[C@@H](O)C=CC(=O)O 2356516856 MHJHGMSWCVGANA-WHFBIAKZSA-N 146.142 -0.631 0 1 ABAF O=c1c2nn[nH]c2nc2n1CCS2 13678101 TZUNLDTXZDNMGB-UHFFFAOYSA-N 195.207 -0.380 0 1 ABAF C[C@]12CNC(=O)C[C@@]1(C)C(=O)NC2 26275295 CLWWOUBDWXFUKW-BDAKNGLRSA-N 182.223 -0.351 0 1 ABAF Cn1nnc([C@@H]2CN3CC[C@H]2C3)n1 13725005 BOEPPGXXIWHPAZ-NKWVEPMBSA-N 179.227 -0.371 0 1 ABAF C=CNC(=O)NC(C)=O 1857754195 SLFPOAYQUGZUGY-UHFFFAOYSA-N 128.131 -0.024 0 1 ABAF C=c1ncc2coc(=N)n12 2356299844 HUQBBWQJPQFACS-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF O=C1c2cscc2C(=O)C1(O)O 1658018 YFCNVDPRLIUAJH-UHFFFAOYSA-N 184.172 -0.192 0 1 ABAF CCN1C(=O)CN2C(=O)CC[C@H]12 10967 BVTHUHGMOKWKAW-ZCFIWIBFSA-N 168.196 -0.203 0 1 ABAF COC(=CC(=O)O)CCO 2356780296 RUKBZMQXLNLXDE-UHFFFAOYSA-N 146.142 -0.016 0 1 ABAF O=CNC=C(O)O 69488748 LBDJYLZOVFXYOM-UHFFFAOYSA-N 103.077 -0.353 0 1 ABAF endogenous,in-vitro N[C@@H](C[C@@H]1CS1)C(=O)O 89456376 UDYCAAKNRHQYDZ-DMTCNVIQSA-N 147.199 -0.096 0 1 ABAF O=C1NC(=O)[C@H]2[C@@H](O)C=CC[C@@H]12 104365124 MLJWDNXRMUBJJU-NGJCXOISSA-N 167.164 -0.804 0 1 ABAF in-man CO[C@H]1C[C@](C)(N)[C@@H](O)[C@@H](C)O1 6005948 DXQZAKXNQNBYTD-NGJRWZKOSA-N 175.228 -0.154 0 1 ABAF C[C@H]1COC(=O)[C@]1(O)[C@@H](C)O 13461070 AAMXRZJYSRMQQF-HBPOCXIASA-N 160.169 -0.709 0 1 ABAF COCCC[C@@H](N)P(=O)(O)O 98207743 PXJTVTLKYWDWLN-YFKPBYRVSA-N 183.144 -0.125 0 1 ABAF in-vitro C=c1[nH]c2nonc2c1=C 2356284020 KVIOZLOIYQEXPT-UHFFFAOYSA-N 135.126 -0.629 0 1 ABAF N=CNC(CCC(N)=O)=C(O)O 69488693 OHTMFJYAMBXBCA-UHFFFAOYSA-N 173.172 -0.266 0 1 ABAF endogenous,in-vitro C=c1ncc2nc(O)cn12 2356305634 RZWFLTYHUDUAPN-UHFFFAOYSA-N 135.126 -0.436 0 1 ABAF C=c1cc2nnc(=C)n2o1 2356675788 FEMNJDCZVREXPU-UHFFFAOYSA-N 135.126 -0.857 0 1 ABAF COc1nc(=O)c2c(ncn2C)n1C 14765895 ATTWHHINMNPETB-UHFFFAOYSA-N 194.194 -0.324 0 1 ABAF CO[C@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26156198 OTKUMPFAUPUORD-XUVCUMPTSA-N 194.252 -0.823 0 1 ABAF O=C(O)C/C=C1\C=CC(=O)NN1 958574779 DXPOZKOAZJRKQR-GORDUTHDSA-N 168.152 -0.464 0 1 ABAF NNC=C(O)CC[C@@H](N)C(=O)O 2356813195 CECGOCBYXVUJGM-RXMQYKEDSA-N 175.188 -0.959 0 1 ABAF C[C@H]([C@H](N)N=O)N1CCOCC1 957697770 OOWQXNSQHASTGK-RNFRBKRXSA-N 173.216 -0.242 0 1 ABAF Cc1[nH]c(N)c(C(N)=O)c1O 958571580 KZLVXMOPKYITNX-UHFFFAOYSA-N 155.157 -0.290 0 1 ABAF c1nnn([C@H]2CN3CCC2CC3)n1 13453096 AMJXIOSRIOJUEM-QMMMGPOBSA-N 179.227 -0.060 0 1 ABAF in-vivo C[C@@H](O)[C@@H](N)C[C@@H]1CCNC1=O 60272992 CXMPAAAEMQSIAK-VQVTYTSYSA-N 172.228 -0.779 0 1 ABAF in-vitro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biogenic,in-vitro O=C(O)[C@H]1C=CC([N+](=O)[O-])=C[C@H]1O 71789578 QMPXKXHGSZCNNS-NTSWFWBYSA-N 185.135 -0.222 0 1 ABAF [N]C([O])=O 143155650 VUTGKNMCPJWDJT-UHFFFAOYSA-N 58.016 -0.394 0 1 ABAF CC(C)CNC[C@@H](N)P(=O)(O)O 653861647 BMIDTGOWAMFSGD-LURJTMIESA-N 196.187 -0.306 0 1 ABAF CCCC[C@@H](O)C(=O)NCC(=O)O 1561528262 YQMRIHFIEQHCOJ-ZCFIWIBFSA-N 189.211 -0.262 0 1 ABAF NC[C@@H](O)CC=C=O 238750953 GNOSTIRVQRRLJT-YFKPBYRVSA-N 115.132 -0.916 0 1 ABAF Cn1ccc(=O)c(=O)[nH]1 199683672 HSSICWIFPNMNNN-UHFFFAOYSA-N 126.115 -0.926 0 1 ABAF O=c1cnc2cc[nH][nH]c1=2 2356284950 XICLUXPTQFBKRQ-UHFFFAOYSA-N 135.126 -0.177 0 1 ABAF CC[C@H](C(=O)O)[C@@H](O)CC(=O)O 95617819 WOBKEWPFNDXDDF-WHFBIAKZSA-N 176.168 -0.067 0 1 ABAF in-man C[C@H](O)C=C[C@]1(O)CO[C@@H](C)[C@H]1O 2356496525 WVNQHQYHHHQGLQ-MAUMQABQSA-N 188.223 -0.566 0 1 ABAF C[C@H](O)[C@@]1(C)CC(=O)NC1=O 202038026 YPHULFCUFXXVGD-MHTLYPKNSA-N 157.169 -0.580 0 1 ABAF O=C1O[C@H]2[C@@H](O)[C@@H]3C[C@H]1[C@H]2C3 100038603 SCDJKGVPVLZLED-MLKOFDEISA-N 154.165 -0.071 0 1 ABAF O[C@H]1C=CS[C@H]1O 141278351 ZJGSTRSVRLYTFZ-IUYQGCFVSA-N 118.157 -0.074 0 1 ABAF NC(=O)NC=C(O)O 69488648 YGMHDTXSSKOCAP-UHFFFAOYSA-N 118.092 -0.430 0 1 ABAF endogenous,in-vitro CSCC[C@H](N)C(=O)NCO 27102974 ATNBUYRPACBLGI-YFKPBYRVSA-N 178.257 -0.867 0 1 ABAF CN1[C@H]2C[C@@H]3C[C@@H]1[C@H](O)[C@@H]2O3 100235666 MEGPURSNXMUDAE-GWVFRZDISA-N 155.197 -0.409 0 1 ABAF in-vitro C=c1oc(=N)c2ccnn12 2356687189 HFPOQYOVCPFBGQ-UHFFFAOYSA-N 135.126 -0.464 0 1 ABAF COC(=O)[C@H]1C[C@@H]2N[C@H]1CC[C@@H]2O 95554190 RBNCUEUQSXNQHU-XAMCCFCMSA-N 185.223 -0.339 0 1 ABAF O=C1C=CO[C@@H](CO)C1=O 147324072 MKRAYGAUZOOZHG-YFKPBYRVSA-N 142.110 -0.971 0 1 ABAF CN1CCN(C[C@@H](N)N=O)CC1 957695408 ZLPKCKDKLRYKMQ-ZETCQYMHSA-N 172.232 -0.715 0 1 ABAF CN1[CH]NC2=C1CCNC2 2356852384 FJSMCLBMPCOQRS-UHFFFAOYSA-N 138.194 -0.154 0 1 ABAF O[C@@H]1[C@@H](F)COC[C@H]1O 15297146 YIJTWYXBSRZXRS-VPENINKCSA-N 136.122 -0.924 0 1 ABAF in-vitro CCO/C(O)=C/C1=NCCNC1=O 103528941 GEBMUSDRAJXROW-FNORWQNLSA-N 184.195 -0.007 0 1 ABAF N[C@@H]1C(=O)CSC1=S 100037183 BQIMNGXNDOWOBT-GSVOUGTGSA-N 147.224 -0.043 0 1 ABAF C[P@@](=O)(O)[C@]1(O)C[C@H](N)C1 101667991 HUOKOKUZUHBRQT-URHBZAFASA-N 165.129 -0.304 0 1 ABAF C[C@H](O)Cc1nc2c[nH]c(=N)[nH]c-2n1 586894096 ZSDXIAAHQWDOPG-BYPYZUCNSA-N 193.210 -0.360 0 1 ABAF Cn1cc([C@@H](N)N=O)nn1 957982779 PBOSCVZGBBPZOQ-BYPYZUCNSA-N 141.134 -0.461 0 1 ABAF N=C(CO)C[S@](=O)CCCCN 40162389 VUEASHHOUFPCLO-LBPRGKRZSA-N 192.284 -0.514 0 1 ABAF in-vitro C[C@H](O)[C@@H](O)/C(O)=C/C(=O)O 100197595 VIWKBGJQSKXILW-FJGVYRKKSA-N 162.141 -0.745 0 1 ABAF in-vitro N=CN[C@@H](CCCCN)C(=O)O 69488510 MVLKZYPQENWHKD-LURJTMIESA-N 173.216 -0.235 0 1 ABAF endogenous,in-vitro NC[C@@H]1CCCN1N 95535638 GZRUVMZHGHQENJ-YFKPBYRVSA-N 115.180 -0.717 0 1 ABAF O=C1OCC[C@@H]2[C@@H](O)C=C(CO)[C@H]12 2356851013 QCYKRAREOWXMKW-CSMHCCOUSA-N 184.191 -0.541 0 1 ABAF OB1OCc2cc(Cl)ncc21 1772579961 ZGFLERPFJRODRI-UHFFFAOYSA-N 169.376 -0.047 0 1 ABAF