smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OC[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O 13376199 WXTPOHDTGNYFSB-MTVMDMGHSA-N 288.252 -1.724 0 1 CAAF in-man COC(=O)[C@H]1OCO[C@H]2[C@@H](C(=O)OC)OCO[C@H]12 16891176 AEYYDCMADDBIJM-YWIQKCBGSA-N 262.214 -1.185 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1S[C@@H](CO)[C@H](O)[C@H]1O 17004909 SIGIJBMOORTVPB-CMEPRQAFSA-N 283.313 -1.263 0 1 CAAF Nc1nc(N)c2c(ncn2[C@H]2CO[C@@H](CO)O2)n1 27201165 IJTHBZLHHHHIAI-RFZPGFLSSA-N 252.234 -1.146 0 1 CAAF O=C(Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 27525501 DCOSGHYDXOSEHQ-QKGWFMCXSA-N 297.307 -1.855 0 1 CAAF COC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CC(=O)O 27647371 WASUJIUBXWRBRW-HTQZYQBOSA-N 275.305 -1.425 0 1 CAAF Nc1nc(F)nc2nn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc12 49000085 LPKTZUCRMJIPKT-RUVBSYQFSA-N 286.223 -2.446 0 1 CAAF Nc1ccn([C@@H]2O[C@@]3(CO)CO[C@H]3[C@@H]2F)c(=O)n1 58592528 OMDCCPKPEXOTMG-OORONAJNSA-N 257.221 -1.178 0 1 CAAF O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O 69480546 BIRSGZKFKXLSJQ-NEEWWZBLSA-N 276.134 -3.376 0 1 CAAF endogenous,in-vitro O=C1NC=NC2=C([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)N=N[C]12 100029608 KBZVAALSXGQDQS-PQZFFIDOSA-N 267.221 -2.165 0 1 CAAF in-vitro,metabolite CC(=O)NC[C@@H]1OC[C@@H](NC2CCN(C)CC2)[C@@H]1O 2356287175 DNXUEWDXNSGFPU-AGIUHOORSA-N 271.361 -1.065 0 1 CAAF NC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)[C@@H](O)[C@H]1O 2356826914 HLNPTENLHIKBRQ-DNIRFERGSA-N 281.312 -1.464 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(O)O)[C@H](O)[C@H]1O 3600156 AHPAXCFPGIYLKV-JEMLMZEFSA-N 283.244 -2.662 0 1 CAAF O=C(O)C1=C[C@@H](O)[C@H](O)[C@@H]([C@H](O)[C@H](O)CO)O1 6021860 IZHMZNLAOQHCDZ-VFFADMPCSA-N 250.203 -3.210 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)[C@H]1O 34130779 LXVAIWUZNZMMBB-UQOMZCPUSA-N 281.272 -2.346 0 1 CAAF O=C(O)[C@@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 58638434 LXQWHMQOSMCJIZ-HCRRSRSNSA-N 274.118 -3.011 0 1 CAAF in-vitro CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@@H](O)CO 76938853 JINJZWSZQKHCIP-MMXSIBGTSA-N 291.256 -3.067 0 1 CAAF C[n+]1cn(CC(=O)NCC(=O)O)c2nc(N)nc(O)c21 103292837 MHDSOFGJBQTVEJ-UHFFFAOYSA-O 281.252 -2.256 0 1 CAAF C[C@H](N)C(=O)NC[C@H](O)[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@@H]1O 253694409 BLJHGKBEELKOCL-QKSJJKGVSA-N 292.288 -3.225 0 1 CAAF CC[C@@H](O)CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356321033 IQAYAOLLEWADRD-XZPZHEHLSA-N 280.317 -1.646 0 1 CAAF NC[C@]1(O)CC[C@@H](C(=O)N[C@H](CO)C(=O)O)NC1=O 2356523234 LAMTZXSTYMUUFA-BAJZRUMYSA-N 275.261 -3.484 0 1 CAAF CCOC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356637103 HEBPYQNXDMDRKR-BZYWKVMWSA-N 294.300 -1.855 0 1 CAAF NC1=NC(=O)C2=C(CN[C@@H]3C=C[C@@H](O)[C@@H]3O)C=NC2=N1 3870189 LAIOPTKSQBPSHG-ZXFLCMHBSA-N 275.268 -2.129 0 1 CAAF in-vitro,metabolite COC(=O)c1cncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 26475900 YFTGPAQFMBDJCB-FDDDBJFASA-N 285.256 -1.886 0 1 CAAF C[C@H]1N[C@](CO)(CNC(=O)[C@@H](N)CO)[C@@H](O)[C@@H](O)[C@@H]1O 27079199 JBMBXISTZSRUKB-QBTZHLMHSA-N 293.320 -4.772 0 1 CAAF COC(=O)C1=C[C@H](O)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C1 96910943 XGHVQRUGHKPZNH-VIFPVBQESA-N 281.268 -1.661 0 1 CAAF O=C(NCCP(=O)(O)O)[C@@H]1C[C@H](O)[C@@H](CO)N1 103300225 REMXRIIIFQJEOS-XVMARJQXSA-N 268.206 -2.636 0 1 CAAF CCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1n1ccc(O)nc1=O 254201030 SOQXBYPSWNTGDD-TURQNECASA-N 286.284 -1.005 0 1 CAAF O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)[C@H]1Cc2ccccc21 1772614095 DERQZGPHSPMIDE-QNSTZXKLSA-N 292.335 -1.503 0 1 CAAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccnc(N)c1=O 1857542874 JYHURNMDQRPMAO-SXILTZBTSA-N 257.246 -2.173 0 1 CAAF CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C=O)C2)C1=O 2356659558 IQXUFNUCIQHFIM-WDEREUQCSA-N 295.339 -1.199 0 1 CAAF CC(=O)Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 28949397 IPQFLHHBCLRWDE-WCTZXXKLSA-N 258.234 -2.152 0 1 CAAF O[C@H]1CO[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O 95620036 HBIRURHHLFDSPS-CKJVUJKFSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man OC[C@H]1O[C@@H]2SC(N3CC(F)C3)=N[C@@H]2[C@@H](O)[C@@H]1O 167836323 AUNDHFUQHLWZEM-JGKVKWKGSA-N 278.305 -1.450 0 1 CAAF NC1=NC(=O)[C@@H]2N=CN(C[C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1 169326495 YINZGDAESGXPMG-ULAWRXDQSA-N 281.272 -2.537 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 169371323 ACZBWELNTOVRFG-LVEVGFFFSA-N 283.280 -1.533 0 1 CAAF CSCC[C@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617774 YVSZXQHOADMOLO-BQBZGAKWSA-N 277.346 -1.098 0 1 CAAF endogenous,in-man O[C@H]1OC[C@@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O 104875256 FVPQAMUWCNJRQW-MIMTVGKTSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man C[C@@]1(C(=O)O)NN=C(P(=O)(O)O)[C@H]1C(=O)O 169336178 CBZXILMOHNABON-LBNWCAIBSA-N 252.119 -1.375 0 1 CAAF O=[N+]([O-])c1cn(CS(=O)(=O)NCCO)cn1 215355451 MJSYQOXMGRZMFP-UHFFFAOYSA-N 250.236 -1.340 0 1 CAAF COc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O 253708282 UHDHPZSWPSECPT-KYNKHSRBSA-N 296.287 -1.913 0 1 CAAF C[C@H](CC(=O)O)NC[C@H](NC[C@H](N)C(=O)O)C(=O)O 1772597033 ZLUYMZFFDBMZEL-VQVTYTSYSA-N 277.277 -2.106 0 1 CAAF O=c1n([C@H]2CO[C@H](CO)O2)ccc2nc(CO)cn12 26835312 RJJAMNCRZRAEFA-ZJUUUORDSA-N 267.241 -1.148 0 1 CAAF Nc1ncnc2c1ncn2C[C@H](CO)OP(=O)(O)O 27081240 ZUWQDAAGBYCHDS-RXMQYKEDSA-N 289.188 -1.121 0 1 CAAF C[C@@]1(O)C(=O)N=C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@H]1O 33650328 RKEITGVZZHXKON-NLFXGDPDSA-N 276.245 -2.720 0 1 CAAF endogenous,in-man NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H](O)[C@@H](N)C[C@@H]1N 58608539 KOJFGCIDGNSWAN-KBDSZGMXSA-N 270.333 -2.112 0 1 CAAF NC1=NC(=O)[C@@H]2[C@H](N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 95607495 UZYDRUGLLKATSS-SHGPDSBTSA-N 297.271 -3.493 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]23CCCO3)c(=O)n1 103266414 ILWKKYCBCVUOHH-UGKPPGOTSA-N 283.284 -1.375 0 1 CAAF OC[C@@H]1O[C@H](OCc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O 257561507 VBSPBYNZPRRGSB-WJTVCTBASA-N 286.280 -1.291 0 1 CAAF endogenous,in-man O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O 2356324731 JZWRCHGIQIXEPB-PHYPRBDBSA-N 260.135 -3.104 0 1 CAAF C[C@@H]1C[C@@H]2[C@H](O)NC(=N)N[C@@]23[C@H](O)[C@@H](O)O[C@H]1[C@H]3O 2356558218 PWCMQSDPUCZOGR-DXHLCVDISA-N 273.289 -2.734 0 1 CAAF CSC[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O 12494664 JTFITTQBRJDSTL-SLPGGIOYSA-N 260.204 -1.095 0 1 CAAF endogenous,in-man N[C@H](C[C@H](O)C(=O)N[C@@H]1OCC=C1CO)C(=O)O 14635163 FKPGGSOHTXQOGP-BKPPORCPSA-N 260.246 -2.460 0 1 CAAF endogenous,in-man OC[C@H]1O[C@@H](n2ccc3c2ncn2ncnc32)[C@@H](O)[C@@H]1O 17110223 LOUXALRPXGPCFM-KZFFXBSXSA-N 291.267 -1.310 0 1 CAAF O=c1[nH]cnc2c1ncn2O[C@@H]1CS[C@H](CO)O1 26283278 RHFNUHKDMCCIEW-PHDIDXHHSA-N 270.270 -1.044 0 1 CAAF OC[C@H]1O[C@@]2(N[C@@H](O)CN=C2O)[C@H](O)[C@@H](O)[C@@H]1O 45340200 PDBGJSFWRCBNGD-YFGWYYDRSA-N 264.234 -3.965 0 1 CAAF Nc1ccn([C@@H]2O[C@@](F)(CO)[C@H](F)[C@H]2O)c(=O)n1 299836646 OBKPRGBQENWTCI-PULFBKJNSA-N 263.200 -1.289 0 1 CAAF Cc1ccccc1C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 6234568 ZWRASUMSHKKCJN-ROEYZRMQSA-N 297.307 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Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc12 17249138 IGZFWIAREXANMY-IMSYWVGJSA-N 266.257 -1.535 0 1 CAAF Cc1cn([C@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O 26167627 GPMFEPCZMZRMRA-HRDYMLBCSA-N 256.258 -1.472 0 1 CAAF CSc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49019329 HEJKQJOMZUUYIM-KQYNXXCUSA-N 299.312 -1.445 0 1 CAAF CCC[C@H](O)[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC 96902540 WVFHKKPEMSBQKT-FJXKBIBVSA-N 276.289 -1.393 0 1 CAAF COc1nc(=O)cc(N)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254145184 KVEUMDZWQCDKJU-CYAXSCHPSA-N 273.245 -2.554 0 1 CAAF C[C@@H](NC(=O)[C@H](N)CC(=O)O)NC(=O)N1CCOCC1 1643520 ACAWVSKXZGZWCJ-JGVFFNPUSA-N 288.304 -1.708 0 1 CAAF Nc1nc2c(ncn2OCC[C@@H](O)CO)c(=O)[nH]1 3590168 PKIDJZHYZFOULT-RXMQYKEDSA-N 255.234 -2.126 0 1 CAAF Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN 13800450 ZRQMYQZOHYAIDS-YWEYNIOJSA-N 251.293 -2.485 0 1 CAAF O=c1nc[nH]c2c1nnn2[C@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 16923065 FVCABSIYWQVSTI-IXROVEORSA-N 267.245 -2.210 0 1 CAAF O=C1NC[C@@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49053841 QHDXLNWQRHMXSE-XDQCBXAXSA-N 262.262 -2.798 0 1 CAAF N[C@H](CCCCNC(=O)[C@H](N)CC(=O)O)C(=O)O 50027977 HDIUZRCBILKQEH-RNFRBKRXSA-N 261.278 -1.513 0 1 CAAF endogenous,in-vitro NC(=O)C[C@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386049 LANRHYRSJHPOKO-LURJTMIESA-N 269.261 -1.444 0 1 CAAF endogenous,in-vitro NC(=O)CC[C@@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386439 JVWXUMYBRQZASY-SSDOTTSWSA-N 283.288 -1.054 0 1 CAAF endogenous,in-vitro O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@]23CCCO3)c(=O)[nH]1 165992391 HZCBTQNWTKRAGQ-CKIYVRPFSA-N 284.268 -1.664 0 1 CAAF CNC(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O 169321271 WYCZGKRIDCAPOE-ZOQUXTDFSA-N 299.287 -2.626 0 1 CAAF OC[C@@H]1O[C@@H](OCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@H]1O 257514062 PNRKIXSZTUCIJN-IEECTRCBSA-N 286.280 -1.291 0 1 CAAF endogenous,in-man O=c1nc(O)c(C2=NC2)cn1[C@@H]1C[C@@H](O)[C@@H](CO)O1 299815111 BIIZWMXEQROORM-HLTSFMKQSA-N 267.241 -1.608 0 1 CAAF O=C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@@H](O)CN1 2356347392 GUEWQMQDXXTGGY-WIATZWITSA-N 293.272 -3.948 0 1 CAAF CN1CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncnc(O)c21 2356858476 TUGZJKMCEMAHRC-LEIICMHDSA-N 284.272 -2.165 0 1 CAAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](NC(C)=O)CO[C@H]32)nn1 2356866544 VNWQAMCKQCXKPS-ZDCRXTMVSA-N 296.283 -1.092 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)[C@H](O)CC(=O)O)C(=O)O 85738435 JRDIRZIEGSCMRP-PHDIDXHHSA-N 290.276 -2.345 0 1 CAAF endogenous,in-man CO[C@]1(COS(N)(=O)=O)O[C@H](CO)[C@@H](O)[C@H]1O 253639328 ZNTUZEXXULJAAZ-DBRKOABJSA-N 273.263 -3.338 0 1 CAAF Nc1nncc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13651673 HPDVSJRJDZFEOW-FJGDRVTGSA-N 268.233 -2.585 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 17157805 JAWJXZCSRYKRQG-JXOAFFINSA-N 281.272 -1.590 0 1 CAAF CC(C)C(=O)OC[C@H](CO)NC(=O)[C@H](N)CC(=O)O 27655374 CGXREFXNAGMYHL-JGVFFNPUSA-N 276.289 -1.535 0 1 CAAF O=P(O)(O)OC[C@H]1O[C@H]2O[P@](=O)(O)O[C@@H]2[C@@H]1O 85589735 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Cn1cnc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O 59207152 WJNGQIYEQLPJMN-FCKMSMMTSA-N 282.256 -2.259 0 1 CAAF in-vitro Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@H](F)[C@@H](CO)[C@H]1O 253634734 VCTKMSFTWMTUFD-VSXZJALUSA-N 283.263 -1.368 0 1 CAAF CO[C@@H]1O[C@H](CS[C@H](C)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O 253696589 OCAYEUCMYBFXLD-IWIVTLFVSA-N 282.314 -1.353 0 1 CAAF C[C@](O)([C@@H](O)CO[PH](O)(O)O)[C@H](O)CC(=O)O 261143919 NNNGSXAZIPNULY-JCGDXUMPSA-N 276.178 -2.663 0 1 CAAF N=C1NC(=O)C(=C[C@H](O)CNC(=O)c2ccc[nH]2)N1 2356584910 XBDZXMMXYLRCFX-LURJTMIESA-N 263.257 -1.357 0 1 CAAF O=c1ccn([C@H]2S[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 3842712 MUSPKJVFRAYWAR-UCVXFZOQSA-N 260.271 -2.135 0 1 CAAF Nc1ncnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc12 4964039 RDPTWPVOUPSVOZ-HFXAWCPLSA-N 268.233 -2.585 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@H]1C=C(CO)[C@@H](O)[C@H]1O 14613430 ZOGIBYIZRGKFQR-ZQARSLAVSA-N 264.241 -1.685 0 1 CAAF O=C(O)C[C@H](NC(=O)CP(=O)(O)O)P(=O)(O)O 28104263 RFXSCJVSYQIDNU-SCSAIBSYSA-N 291.089 -1.741 0 1 CAAF OC[C@H]1O[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@H](O)[C@@H]2O)[C@H]1O 39003507 UBZKRZZOBAAKDP-QILWRLFUSA-N 295.288 -4.912 0 1 CAAF O=P(O)(O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 80898227 XRMRHVWWWWFMKR-UOYQFSTFSA-N 258.163 -2.994 0 1 CAAF in-vitro Nc1ncnc2c1ncn2O[C@H]1CO[C@H](CO)O1 26295186 DUXQOTRLIQRIIU-WDSKDSINSA-N 253.218 -1.472 0 1 CAAF Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N 27325653 YTSYZHOQAHCJCN-AOTGGKNNSA-N 284.251 -1.875 0 1 CAAF Nc1ncnc2c1ncc(=O)n2[C@H]1C[C@H](O)[C@@H](CO)O1 31870808 AEKBIMYNCBVSQT-SHYZEUOFSA-N 279.256 -1.591 0 1 CAAF O=S(=O)(O)CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 40981030 JEOKWPMEMIBBBT-VEIUFWFVSA-N 258.248 -2.936 0 1 CAAF C[C@@H]1O[C@@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@H]1O 105436656 FBLYADUDJIDSCH-BZKDHIKHSA-N 267.245 -1.247 0 1 CAAF CS(=O)(=O)NC[C@H]1SC[C@H](O)[C@@H](O)[C@@H]1O 169306825 RUBQRSMVUVMWMX-BDVNFPICSA-N 257.333 -2.266 0 1 CAAF CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257384872 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CCc1nn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 28460230 PLKDFCZWZKILLY-XLPZGREQSA-N 273.314 -1.149 0 1 CAAF Cc1cn([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(=O)nc1N 40423119 UJJKEOIORRHKFB-LKHWLPBLSA-N 257.246 -2.255 0 1 CAAF Cc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O 73168823 VXQJZRMGOUEINP-VPZHOCMTSA-N 295.299 -1.281 0 1 CAAF N=c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nccc(O)c12 101292558 KGTKBMUJIXHQHA-CIPNSKCISA-N 294.267 -1.772 0 1 CAAF CONS(=O)(=O)CCON[N+](=O)NC(C)C 377845085 TUYWSSXMRXIESF-UHFFFAOYSA-N 257.292 -1.405 0 1 CAAF NC(=O)c1nccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 653914384 QZWOXIRGCCWTDN-KBHCAIDQSA-N 270.241 -1.960 0 1 CAAF Cc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(O)c1 2356840266 MPMRRXMNKFJRKV-GIVNFFOOSA-N 286.280 -1.079 0 1 CAAF Cc1cn(COCCOP(=O)(O)O)c(=O)[nH]c1=O 13604348 LJYZCMFTAFMYIE-UHFFFAOYSA-N 280.173 -1.072 0 1 CAAF O=C1NC[C@H](O)CCN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 17124593 QHDXLNWQRHMXSE-QKCLAQEOSA-N 262.262 -2.798 0 1 CAAF COC(=O)CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC 27657236 YJFLSZMEOCOFJU-RNFRBKRXSA-N 290.272 -1.601 0 1 CAAF COCC(=O)N[C@@H]1CCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H]12 2356391203 SSZFDBGDZXBZRB-IEBDPFPHSA-N 283.328 -1.127 0 1 CAAF O=C([C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 2356757094 QMYKWGBDKUQIMV-SOWDYBQPSA-N 290.161 -3.899 0 1 CAAF OC[C@H](O)[C@@H]1O[C@H](c2ccco2)O[C@@H](CO)[C@@H]1O 141437908 YZNXOCVTNIERFC-BOWXYFCWSA-N 260.242 -1.231 0 3 CAAF Nc1ccn([C@H]2S[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 3964444 GAKJJSAXUFZQTL-UCVXFZOQSA-N 259.287 -1.846 0 1 CAAF Nc1nc2c(nnn2[C@@H]2C=C(CO)[C@H](O)[C@H]2O)c(=O)[nH]1 5723830 IGDQMOZZKZNBKQ-PIYBLCFFSA-N 280.244 -2.708 0 1 CAAF O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(F)(F)F 26718688 XMUBEPVSEUVEBW-RWOPYEJCSA-N 275.179 -2.535 0 1 CAAF Nc1nc2c(ncn2COC(O)(CO)CO)c(=O)[nH]1 28771673 PBKHJXXVQOACNO-UHFFFAOYSA-N 271.233 -2.651 0 1 CAAF N=C(Cc1ccccc1)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 36176534 DDSRVKRXLWZHJG-RBQFQAMWSA-N 296.323 -1.404 0 1 CAAF O=C1NC[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49053838 QHDXLNWQRHMXSE-JGKVKWKGSA-N 262.262 -2.798 0 1 CAAF OC[C@@H]1O[C@H](OCc2ccccc2O)[C@H](O)[C@H](O)[C@@H]1O 85948821 VBSPBYNZPRRGSB-CLPYTZEMSA-N 286.280 -1.291 0 1 CAAF in-man OC[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O 167169225 ZUYWTFHLHROQIM-JGKVKWKGSA-N 260.315 -1.398 0 1 CAAF C[S@@](=O)Cn1nnc2c(C(N)=O)ncn2c1=O 43206592 ZOYWFVKUXREUOQ-KRWDZBQOSA-N 256.247 -2.279 0 1 CAAF OC[C@H]1O[C@@H]([n+]2ccc(S)c(O)n2)[C@H](O)[C@@H]1O 101970120 GUZDCHZASGRPRD-FJGDRVTGSA-O 261.279 -2.025 0 1 CAAF CC(=O)NCC(=O)NCC=C1O[C@H]2CC(=O)N2[C@H]1C(=O)O 2356380123 RUKMBQSGIYZXKY-WDEREUQCSA-N 297.267 -1.836 0 1 CAAF CCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O 2356560003 LKDPBYZMSQGFBS-RUXWNWLUSA-N 278.301 -1.090 0 1 CAAF CC[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O 2356648562 HVVLQPOCRDLFGA-NKWVEPMBSA-N 289.288 -1.726 0 1 CAAF CCO[C@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1n1ccc(=O)[nH]c1=O 6001771 SOQXBYPSWNTGDD-KBIXCLLPSA-N 286.284 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O=c1c(Cl)c(O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 6591395 GLWRZDVTMJHWEG-LHGNLISDSA-N 277.660 -1.181 0 1 CAAF CCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 16051802 OFMOVPVQFRZDRQ-CBQIKETKSA-N 256.276 -2.779 0 1 CAAF in-vitro CCOc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 31871256 RWJGXFUGIXPYLD-NBEYISGCSA-N 272.257 -1.424 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2[C@@H](CO)O[C@@H](CO)[C@H]2O)cc1F 31897647 CJVOVFBFZHWDMB-ULAWRXDQSA-N 276.220 -2.670 0 1 CAAF CO[C@@H]1[C@@H](CSCC[C@@H](N)C(=O)O)O[C@@H](O)[C@@H]1O 45394444 UUEVJIMBQATZBS-VRRGKTLJSA-N 281.330 -1.385 0 1 CAAF C[C@@H](NC(=O)[C@@H](N)CCC[C@H](N)C(=O)O)C(=O)O 95635563 FYLJMEVOYGRSRL-VQVTYTSYSA-N 261.278 -1.515 0 1 CAAF in-vitro CC(=O)N[C@@H]1CON([C@@H]2CC(=O)O[C@H]2C(=O)O)C1=O 2356456486 GOQOSUKANLZOQD-ATRFCDNQSA-N 272.213 -1.966 0 1 CAAF O=C(O)C[C@H](O)[C@@H](O)C(=O)COP(=O)(O)O 1529964 OLUPOJQIFXQXIT-BBIVZNJYSA-N 258.119 -2.139 0 1 CAAF endogenous,in-vitro C/C(=C/CO)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590629 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NC(=O)c1cn([C@@H]2O[C@@H](CO)C[C@H]2O)c2ncnc(N)c12 5389890 QRDBEFVWUAGBMC-FNWIRMAGSA-N 293.283 -1.247 0 1 CAAF Nc1ncnc2c([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)n[nH]c12 13515316 KBHMEHLJSZMEMI-AYVDFIDXSA-N 267.245 -1.911 0 1 CAAF Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O 13587236 AJVKXNXJKJUXAE-LPWJYYESSA-N 269.236 -1.425 0 1 CAAF N[C@@H](CCC(=O)O)C(=O)OC[C@H]1C[C@@H](O)C[C@@H](CO)N1 26402139 HXHBWOQJARYJRW-JXUBOQSCSA-N 290.316 -1.805 0 1 CAAF O=C1N[C@@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 59277522 RTGAEUWOUHUIHP-DWOUCZDBSA-N 250.226 -1.864 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)C[C@H](O)C(=O)O)C(=O)O 85738439 RPIGYIHDWMPXDY-RITPCOANSA-N 290.276 -2.345 0 1 CAAF endogenous,in-man NC(=O)CCC(NC(=O)[C@@H](N)Cc1cnc[nH]1)=C(O)O 100386773 WQHSKNJIRMTCEP-ZETCQYMHSA-N 283.288 -1.054 0 1 CAAF endogenous,in-vitro COC(=O)CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356432171 RKCVEZHHZBFDSD-BEKOTUFOSA-N 280.273 -2.244 0 1 CAAF O=c1c(Cl)c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17174867 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C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC(=O)O 238750817 UYESTNABLVQUCE-HRRFRDKFSA-N 280.273 -2.086 0 1 CAAF CN(C)c1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1=O 254216556 JYAQYTZUHKBRLR-OLXMZCTGSA-N 257.242 -2.497 0 1 CAAF O=P(O)(O)OC[C@@H](O)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O 263620973 RKCHIPUTSFLEHR-BNWJMWRWSA-N 290.161 -3.742 0 1 CAAF in-vitro CCOC(=O)NCC(=O)NCC(=O)NCC(N)=O 1649627 ZHMDZWUCBJKRAW-UHFFFAOYSA-N 260.250 -2.550 0 1 CAAF OCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 33745047 PUQSUZTXKPLAPR-ZOLYEBIHSA-N 286.280 -1.642 0 1 CAAF biogenic,in-vitro Nc1nc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 34802523 RBYIXGAYDLAKCC-WNXOTJQBSA-N 282.256 -2.013 0 1 CAAF OCc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 35015218 QBCRXYXVIXBVGH-MYQHRXMXSA-N 282.256 -2.070 0 1 CAAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)O2 587405585 XOVVHGPVSKDWSC-VOAKCMCISA-N 297.307 -1.014 0 1 CAAF C[C@@H]1O[C@H](Oc2ccc(CC(N)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O 2356774869 FBANEUHXMFEIRO-QOVSZDDPSA-N 297.307 -1.079 0 1 CAAF CC(=O)N[C@@H]1c2ncc(CC(=O)O)n2[C@H](CO)[C@H](O)[C@@H]1O 5114168 OBMORLCFLUTVPI-GRLWKWRFSA-N 299.283 -2.044 0 1 CAAF in-vitro OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 13371636 ODBYQUUVPXHMFN-GMQFJFNVSA-N 282.245 -4.119 0 1 CAAF in-man NC(=O)c1cn(C[C@H](O)CCO)c2ncnc(N)c12 26268153 NUKCOSWCIAKIBN-ZCFIWIBFSA-N 265.273 -1.144 0 1 CAAF OC[C@H]1N=C(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 26579689 BQHXLVRLDGOOJK-WYUUTHIRSA-N 266.297 -1.368 0 1 CAAF O=C(O)[C@@H](O)C(=O)[C@@H](O)[C@H](O)COP(=O)(O)O 31259415 BDUIIKXSXFDPEC-HXAZRIOBSA-N 274.118 -3.168 0 1 CAAF in-vitro,metabolite CCc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 48998523 VFZXAVDWAOZOPF-SZAAMWCJSA-N 295.299 -1.418 0 1 CAAF OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@H](O)[C@H]2O)[C@@H]1O 254005119 UBZKRZZOBAAKDP-JTJMCNHXSA-N 295.288 -4.912 0 1 CAAF Nc1ncnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)nsc12 254194381 YGFGQYZYMXRMTP-QAPAGQKCSA-N 284.297 -1.178 0 1 CAAF Nc1ncnc2c1nnn2[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O 1712403 XKNNLGAIRDUJOQ-BKMCOVHNSA-N 266.261 -1.921 0 1 CAAF NC(=O)C1CCN(C(=O)Cc2cc(=O)[nH]c(=O)[nH]2)CC1 2712839 JCWBPTDBXPVPOD-UHFFFAOYSA-N 280.284 -1.670 0 1 CAAF NS(=O)(=O)c1nnc(NC(=O)CNCC(=O)O)s1 13472891 JPYHLGBJUXOXOJ-UHFFFAOYSA-N 295.302 -2.202 0 1 CAAF O=C(O)C[C@@H](NS(=O)(=O)CP(=O)(O)O)C(=O)O 29405469 SAFGEEMCPOXJDB-GSVOUGTGSA-N 291.174 -2.031 0 1 CAAF CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O 105482124 UZKGZRGNYURGOF-VOQCIKJUSA-N 258.248 -2.672 0 1 CAAF C[C@H](NC[C@@]1(O)O[C@H](CO)[C@H](O)[C@H]1O)C(=O)O 238733959 BDMCSTCUMFCYDF-LHFUSRJQSA-N 251.235 -3.149 0 1 CAAF O=C(O)[C@H]1O[C@@H](Oc2cccnc2)[C@@H](O)[C@H](O)[C@H]1O 2356431886 IOLHQSZMUUGACW-LSQHKTNHSA-N 271.225 -1.647 0 1 CAAF C[C@@](O)(CO)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356695212 XKZOKVHVBVCYHA-NBDVKMPSSA-N 298.288 -4.093 0 1 CAAF Cn1c(=O)c2c(ncn2C[S@](C)=O)n(C)c1=O 2356726686 RSOTUUBAXPPXSG-KRWDZBQOSA-N 256.287 -1.230 0 1 CAAF COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 4134471 ZQTAMPRAONLFQI-FMTWGGRWSA-N 280.233 -4.002 0 1 CAAF in-vivo O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H](F)[C@@H]2O)cc1F 31871684 BXHWKGLMPCAUQA-MNDKRXPHSA-N 294.210 -2.375 0 1 CAAF Cn1cnc2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nnc-2c1N 40514728 MZVZLZFBHQNYSK-FUNCZZAOSA-N 281.272 -1.949 0 1 CAAF in-vitro CCOC(=O)C[C@H](C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257433058 HEBPYQNXDMDRKR-QWVDLFJUSA-N 294.300 -1.855 0 1 CAAF endogenous,in-man C[C@@]12C(=O)N(CCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1 1772648136 NDLFEGGUCLCOCE-MDSNHJATSA-N 255.270 -1.106 0 1 CAAF OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@H]1O 2356424897 YKHKYDDELRYDNQ-ZCBQYOPASA-N 282.245 -4.119 0 1 CAAF C[C@@](O)(CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356688103 NPEJBFNVYLECJC-DIAHOTFMSA-N 298.288 -4.093 0 1 CAAF O=P(O)(O)OC[C@H]1O[C@@H](N2C=CC=NC2)[C@H](O)[C@@H]1O 4096143 IMMVEDGQFAPQQH-FNCVBFRFSA-N 294.200 -1.600 0 1 CAAF in-vitro NC(=O)c1cn(C[C@H](O)CO)c2nc(N)[nH]c(=O)c12 5973828 KSJRIKNIVVUOLK-BYPYZUCNSA-N 267.245 -2.241 0 1 CAAF Nc1nc2c(ncn2C/C(=C\CO)CO)c(=O)[nH]1 28756346 XGITYMZGSMHAHO-LZCJLJQNSA-N 251.246 -1.387 0 1 CAAF O=C(CCCCO)NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40527479 RVKXRPPXPZEAMZ-TZAKJNRTSA-N 293.316 -2.892 0 1 CAAF NSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998207 MISASFUREILXAO-CRKDRTNXSA-N 299.312 -1.596 0 1 CAAF Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@]23CCCO3)c(=O)n1 165994210 ILWKKYCBCVUOHH-YJBLWWEUSA-N 283.284 -1.375 0 1 CAAF OC[C@H]1O[C@@H](C2=NN[C@@H]3C(=S)N=CN=C23)[C@H](O)[C@@H]1O 169325913 SDQFFZSDRBQAHI-NRDHGAROSA-N 284.297 -2.394 0 1 CAAF CC(=O)NCC(=O)NC/C=C1/O[C@H]2CC(=O)N2[C@@H]1C(=O)O 238779067 RUKMBQSGIYZXKY-GUSUJRSISA-N 297.267 -1.836 0 1 CAAF O=C1NC=C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356455052 FHWQHJHJIXDREE-UVCILILLSA-N 261.230 -3.185 0 1 CAAF O=C(CN1C(=O)CC[C@@H]1C(=O)O)[C@H](O)[C@@H](O)[C@@H](O)CO 2356636022 SJSYSMGHHNTWTD-WDYVNVFLSA-N 291.256 -3.294 0 1 CAAF OC[C@H]1O[C@H](n2cnc3cncnc32)[C@@H](O)[C@@H]1O 12504358 MRWXACSTFXYYMV-ODXREFDESA-N 252.230 -1.562 0 1 CAAF endogenous,in-man O=c1[nH]c(=O)n2c3c1ncn3[C@@H]1O[C@H](C2)[C@@H](O)[C@H]1O 13430611 ZZCRHLWLBFCBOJ-UUOKFMHZSA-N 266.213 -2.481 0 1 CAAF O=c1[nH]cnc2c(C[C@@H]3N[C@H](CO)[C@H](O)[C@H]3O)c[nH]c12 27086751 GDKTVHSTESKMGV-SSDHTEECSA-N 280.284 -2.152 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)c(=O)n1 40428916 PJWBTAIPBFWVHX-FJGDRVTGSA-N 261.209 -2.266 0 1 CAAF NC(=O)c1ncn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 49067920 XIVHPSKHXJACCX-DJSMDIAISA-N 260.206 -3.755 0 1 CAAF C[C@@H](O)[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 50027172 HYLXOQURIOCKIH-QYNIQEEDSA-N 275.309 -2.473 0 1 CAAF endogenous,in-vitro N[C@@H]1NC(=O)N([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)C=C1F 66112672 VLGFYAWGFBFWOS-JAJWTYFOSA-N 279.293 -1.737 0 1 CAAF Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)n1 89470100 AGFREDUIXIMAKC-VDTAYCBBSA-N 275.236 -2.225 0 1 CAAF NC[C@@]1(O)N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O 103560400 UQGMLEZTYYSNFC-OMPYUXFZSA-N 293.279 -1.146 0 1 CAAF in-vitro CCN(C)C1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 117464837 JFKXPYCYZANQTG-JGKVKWKGSA-N 262.331 -1.152 0 1 CAAF O=C(O)C[C@@H](OC(=O)CP(=O)(O)O)C(=O)O 5502242 LXIPYIKQGZJJIL-GSVOUGTGSA-N 256.103 -1.365 0 1 CAAF O=C(O)[C@@H]([C@H](C(=O)O)P(=O)(O)O)P(=O)(O)O 6006521 SQCGCSDAPBUORZ-JCYAYHJZSA-N 278.046 -1.752 0 1 CAAF O=C(Cc1ccccc1)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 40741492 DCOSGHYDXOSEHQ-OMRNGCIESA-N 297.307 -1.855 0 1 CAAF NCCCC[C@@H](N)C(=O)NCCC[C@H](N)C(=O)O 98208353 IIZZYHGWMHUAMZ-BDAKNGLRSA-N 260.338 -1.249 0 1 CAAF in-vitro CN1CN([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC=N[C@@H](O)[C@@H]21 169727080 PGGFFMZKRBRMSA-VJFZFVOESA-N 286.288 -3.242 0 1 CAAF N[C@@H](CCC(=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)O 13514837 PFZUBGMULASFDW-JGVFFNPUSA-N 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0 1 CAAF CC(=O)N[C@H]1[C@@H]2O[C@@](C(=O)O)(C[C@H]1O)O[C@@H]2[C@H](O)CO 2356590417 NCMJSVDTRDLWJE-VVSDMCKJSA-N 291.256 -2.826 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2C=C[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356654650 FSZLXNSBZLJIOC-SVXPYECESA-N 292.284 -3.147 0 1 CAAF C=CC(=O)NCCC(=O)OCn1cc(F)c(=O)[nH]c1=O 1660754 RSKCDMAFLRMJRQ-UHFFFAOYSA-N 285.231 -1.131 0 1 CAAF Nc1nc2c(ncn2C/C(=C/CO)CO)c(=O)[nH]1 6585429 XGITYMZGSMHAHO-BHQIHCQQSA-N 251.246 -1.387 0 1 CAAF C[C@@H]1OC(=O)C=C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13462037 KZOPXYPPFZYEHT-MTKHLMINSA-N 290.268 -2.327 0 1 CAAF in-man CS(=O)(=O)C[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 13474453 YZYVANNIBNPGCY-BYPYZUCNSA-N 259.291 -1.397 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)O 14855860 JRDIRZIEGSCMRP-RITPCOANSA-N 290.276 -2.345 0 1 CAAF endogenous,in-man Cc1[nH]ccc(=O)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15104838 AGYWXGQGXAFFPQ-TYCYOEEFSA-N 287.268 -2.138 0 1 CAAF O=C(O)CNC[C@H](O)[C@H](NCC[C@@H](O)C(=O)O)C(=O)O 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Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)no1 2356309514 MXURVUIFJOLZNZ-JTBFQXKRSA-N 261.230 -1.838 0 1 CAAF N[C@H](CC[C@@]1(O)CNC1=O)C(=O)N[C@H](CO)C(=O)O 2356648957 VECDBRVYEQXNIW-OXOINMOOSA-N 275.261 -3.484 0 1 CAAF NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[CH]C=C1 2356821945 BBFDRORPQISPGS-SDNRWEOFSA-N 255.250 -2.172 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1S[C@H](CO)[C@@H](O)[C@@H]1O 2008293 SIGIJBMOORTVPB-KMPDEGCQSA-N 283.313 -1.263 0 1 CAAF OC[C@@H]1O[C@@H](n2nc3ccccc3n2)[C@@H](O)[C@@H](O)[C@@H]1O 13152687 ZVXPPRPCRWUYHG-KZZRWZIVSA-N 281.268 -1.596 0 1 CAAF NC[C@H](O)C[C@@H](N)CC(=O)NN1CCC[C@H]1C(=O)O 26485168 KKNAMZNJLUPXQA-HLTSFMKQSA-N 274.321 -2.006 0 1 CAAF OC[C@@H]1O[C@]2(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2(O)[C@H](O)[C@H]1O 34619836 HFTMYDMVCZRBCQ-YJEJVTBQSA-N 298.244 -5.411 0 1 CAAF biogenic,in-vitro N/C=C/Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O 114223435 ACOLLHGHSGMOTG-UHEPSQPSSA-N 299.283 -2.837 0 1 CAAF 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253669465 FVCABSIYWQVSTI-XVCLALHZSA-N 267.245 -1.798 0 1 CAAF CN(C)Cc1cn(C[C@@H]2C[C@H](N)[C@H](O)[C@H]2O)nn1 2356319649 UJWRVUDJXAQGEU-ASXGKARISA-N 255.322 -1.591 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)[C@H](N)CO)C(=O)O 5380682 RZEQTVHJZCIUBT-PHDIDXHHSA-N 261.282 -2.861 0 1 CAAF endogenous,in-man C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CO 86049898 MTNPSFBFGZMJPZ-XQPVRZFUSA-N 264.274 -2.259 0 1 CAAF in-man Nc1cccc(C(=O)N[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)c1 89456344 NQLJEXINBDFMBX-JPYZYGQNSA-N 298.295 -2.202 0 1 CAAF Cn1c(=O)n2c3c1c(=O)nc(N)n3C[C@@H]1O[C@@H]2[C@H](O)[C@@H]1O 100893565 DCGJJTGCURJXAP-HAVMAKPUSA-N 295.255 -2.888 0 1 CAAF OC[C@@H]1O[C@@H](OCc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O 257561506 VBSPBYNZPRRGSB-IEECTRCBSA-N 286.280 -1.291 0 1 CAAF endogenous,in-man C[n+]1cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[nH]nc2c1N 4617929 UHYKIYIKTWEXSX-LFAOKBQASA-O 282.280 -2.481 0 1 CAAF in-vivo Nn1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1=O 26729784 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C[C@]1(O)[C@H](c2cnc3c(=O)[nH]c(N)nn23)O[C@H](CO)[C@H]1O 84652808 NJKXJTJGCHFNFF-FHZUQPTBSA-N 297.271 -2.456 0 1 CAAF Nc1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)cnc1-2 100791453 DLXLKARKFBNTNP-XWPZMVOTSA-N 265.273 -1.781 0 1 CAAF C[C@@H]1C[C@@H]2[C@@H](O)NC(=N)N[C@@]23[C@@H](O)C(=O)O[C@@H]1[C@@H]3O 238787863 XKPWNEDMIHIMHY-RZVYTGBFSA-N 271.273 -2.526 0 1 CAAF C[C@H](O)[C@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@H](O)[C@@H]1O 49124771 DQHCWWAARZMHKW-ZGAAAFHUSA-N 282.256 -1.880 0 1 CAAF O=C(O)[C@@H]1O[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O 53683608 COJBCAMFZDFGFK-SZXBDDMQSA-N 274.203 -3.302 0 1 CAAF in-vivo O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O 95617986 LGQKSQQRKHFMLI-CKJVUJKFSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man N=C1NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O 103528193 VLNOZPDKHNKIIU-VGTARLJDSA-N 271.252 -1.950 0 1 CAAF in-vitro CCOC(=O)CCn1nnc2c(C(N)=O)ncn2c1=O 139945433 OZRFFRCPFMOEAG-UHFFFAOYSA-N 280.244 -1.662 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@H](CO)[C@@H]2CO)c(=O)[nH]1 6119312 GWFOVSGRNGAGDL-VQVTYTSYSA-N 265.273 -1.136 0 1 CAAF CCCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@H](C)O 28000066 OAXLSXDYFAZOMA-ZKWXMUAHSA-N 276.289 -1.393 0 1 CAAF C[C@H]1O[C@@H](n2cc(C(=N)N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O 39174803 XQFVNTLUKQKRGM-BFAGERDPSA-N 293.283 -1.352 0 1 CAAF O=C(NCC(F)(F)F)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169358591 LXPINBJVPAUTCY-XUVCUMPTSA-N 289.206 -2.493 0 1 CAAF CCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 12405282 VFZXAVDWAOZOPF-JJNLEZRASA-N 295.299 -1.418 0 1 CAAF OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@@H](O)[C@@H]2O)[C@@H]1O 27990183 UBZKRZZOBAAKDP-RZNUREAESA-N 295.288 -4.912 0 1 CAAF Nc1cc(OC[C@@H](CO)OCP(=O)(O)O)nc(N)n1 29055679 SDORNFBUOMQVCA-RXMQYKEDSA-N 294.204 -1.468 0 1 CAAF C[C@]1(O)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1(F)F 40423459 QFWOBNWZLGVKFO-PZACJGDYSA-N 295.238 -1.832 0 1 CAAF Cc1cc(Cn2nnc3c(C(N)=O)ncn3c2=O)on1 139914975 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CN1C=NC(N)=C2NNC([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=C21 102228193 ZDIHZRPSIQPDII-LFAOKBQASA-N 283.288 -3.111 0 1 CAAF O=C(O)[C@H](Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356502016 ULBJBJMAKQPPAJ-CKIKVBCHSA-N 297.307 -1.289 0 1 CAAF N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O 12502084 LBNVXZROMBUNNQ-MOJAZDJTSA-N 261.167 -3.502 0 1 CAAF O=c1nc(NO)c(CO)cn1[C@H]1C[C@H](O)[C@@H](CCO)O1 27523897 DUQKFFGMQDKIAB-DJLDLDEBSA-N 287.272 -1.433 0 1 CAAF O=c1[nH]c(=O)n(COC(CO)CO)cc1Br 29253294 HQTODZNKCYGDNT-UHFFFAOYSA-N 295.089 -1.374 0 1 CAAF C[C@@H]1O[C@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 253670905 KFCSMTRZGREXSN-POYYFJLXSA-N 281.272 -1.806 0 1 CAAF CO[C@H]([C@H](CO)OC(C)=O)[C@H](OC)[C@H](O)COC(C)=O 2356563918 DUNNNAHMOCGXKR-WRWGMCAJSA-N 294.300 -1.136 0 1 CAAF OC[C@@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](O)[C@@H]1O 5373637 YOOVTUPUBVHMPG-SNYSTDSYSA-N 284.272 -2.209 0 1 CAAF in-vitro,metabolite CC(=O)N[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO 6072020 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0 1 CAAF NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@@H]1O 144214701 CBYMMQQFLSFSMF-IBEJWBKKSA-N 261.234 -3.073 0 1 CAAF in-vitro N=C(NC=O)N[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O 2356320225 OKXISSDNJVDCJE-QMKXCQHVSA-N 285.149 -3.230 0 1 CAAF Nc1nncc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5594591 XSOKEAGOQSCHOO-QCBRBAQYSA-N 266.257 -1.375 0 1 CAAF N[C@@H](Cn1ccc(=O)n(CCc2nnn[nH]2)c1=O)C(=O)O 13686089 WHALTPSIPNJDNE-LURJTMIESA-N 295.259 -2.822 0 1 CAAF CO[C@H]1O[C@@H](CS[C@@H](C)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 29347788 OCAYEUCMYBFXLD-YKJCMVHCSA-N 282.314 -1.353 0 1 CAAF Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 40872525 NBOQJCLHXXXEFM-UMMCILCDSA-N 277.208 -3.131 0 1 CAAF O=C1O[C@@H]([C@H](O)CO)C(O)=C1OCCCO[N+](=O)[O-] 101512775 NDUCARYJQUOUSF-VDTYLAMSSA-N 279.201 -1.350 0 1 CAAF CC(=O)NCS[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 169371391 DSTLKPZPAMHSBO-UQOMZCPUSA-N 251.304 -1.359 0 1 CAAF C[C@]1(CO)O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 253637212 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N=c1c2ccn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1N 49015405 WFBIQIMFLPPBIU-NKIIXMILSA-N 281.272 -2.357 0 1 CAAF CC(C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 86049803 PPOCTRFLRHRTTR-VPJKUYQRSA-N 250.291 -1.151 0 1 CAAF in-man O=C(O)Cc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 95631305 XSDXFPMKRSXISO-PEBGCTIMSA-N 258.230 -1.878 0 1 CAAF in-vitro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n2cnc3c(N)ncnc32)[C@H]1O 1717236 ZARAVIBCBGMNJG-VPZLKCILSA-N 280.288 -1.753 0 1 CAAF O=c1nc[nH]c2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12 3606303 WKDMPDYUJKSXBW-ALZOXMENSA-N 267.241 -1.595 0 1 CAAF C=CCO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1NC(C)=O 35270360 CMGVIKKTGVECBK-ILAIQSSSSA-N 260.290 -1.901 0 1 CAAF biogenic Cn1c(N)nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O 39581586 UTAIYTHAJQNQDW-CRKDRTNXSA-N 297.271 -2.676 0 1 CAAF in-vitro O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CO[C@H](O)[C@@H]2O)OC[C@H]1O 257420474 FVPQAMUWCNJRQW-ODQCRMJESA-N 282.245 -4.119 0 1 CAAF endogenous,in-man CC(=O)NC1=N[C@@]2(O)[C@@H](O)c3ccccc3[C@]2(O)N1 4008423 ROHPXTGCJSKMOM-MVWJERBFSA-N 263.253 -1.337 0 1 CAAF N[C@@H]1[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O 17194252 FFQIVMIMSJNARO-RZTSUAATSA-N 291.235 -3.386 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O 33976928 NPDLYUOYAGBHFB-NTSWFWBYSA-N 288.308 -2.978 0 1 CAAF endogenous,in-vitro CCc1cn([C@@H]2C[C@@H](O)[C@H](CN)O2)c(=O)[nH]c1=O 39341264 FOMRIWPLPAZXFI-VGMNWLOBSA-N 255.274 -1.294 0 1 CAAF OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 2356396374 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C[C@H](O)[C@@H](CP(=O)(O)O)OCn1ccc(N)nc1=O 33493275 KEMJYNBKLCTZHG-NKWVEPMBSA-N 293.216 -1.273 0 1 CAAF O=C(O)[C@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CN1 85911851 OJEYXWIZDRJBDC-DIZMYTJWSA-N 293.272 -3.382 0 1 CAAF in-man OC[C@H]1O[C@@H](Oc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 203533730 RJOMVDWEROYLOZ-RMPHRYRLSA-N 288.252 -1.724 0 1 CAAF C[C@H](O)[C@H](NC(=O)[C@@H](N)CC[C@@H](CN)C(=O)O)C(=O)O 2356342210 MDUSHNNLINVHSC-XAMCCFCMSA-N 291.304 -2.296 0 1 CAAF CC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356601256 PGZALFYZAFKNTP-QHAQEBJBSA-N 264.274 -1.830 0 1 CAAF O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1O 2356755502 RSDVTBJFCGBNOI-CCXZUQQUSA-N 260.202 -3.141 0 1 CAAF COC(=O)[C@H](C)NC(=O)C=CC(=O)N[C@@H](C)C(=O)OC 2356797506 NZYZLYFPFACZFH-YUMQZZPRSA-N 286.284 -1.102 0 1 CAAF O=C(Nc1ccccc1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 26825128 ACZBWELNTOVRFG-KZZRWZIVSA-N 283.280 -1.533 0 1 CAAF Nc1nc2c(c(N)nn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 31997192 DSVMAYMQWZLWDE-UBBGWMJQSA-N 298.259 -3.105 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 40475035 HJBHQOGPBRJBPA-KNZXXDILSA-N 299.279 -1.827 0 1 CAAF OC[C@H]1O[C@H](ON2C=NC=NC2)[C@H](O)[C@@H](O)[C@@H]1O 59588518 YINQDXQRMMKPJN-SYHAXYEDSA-N 261.234 -2.952 0 1 CAAF biogenic,in-vitro COCC(=O)N1C[C@H]2COCCN2C2(CN(C)C2)C1 2356289430 VQYRHTJOVKDMAS-NSHDSACASA-N 269.345 -1.140 0 1 CAAF O=C(O)[C@H]1O[C@@H](Oc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O 2356344387 ICPYZFZFSLTYID-ZXUATJPGSA-N 286.236 -1.337 0 1 CAAF O=C(O)c1ccc(O)c(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c1 2356588313 PKCGDMKATCKBQD-YJBLWWEUSA-N 286.236 -1.092 0 1 CAAF COC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN[C@@H]32)[C@@H](O)[C@H]1O 2356856034 RVVNYDGCHWJJHS-RCSUYTIVSA-N 283.288 -2.491 0 1 CAAF OC[C@H]1N=CNc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5409858 IHCROVKYMVBOKC-AJZJKJOWSA-N 284.272 -2.018 0 1 CAAF O=C(O)CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O 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CCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257433060 HEBPYQNXDMDRKR-YQOQDDMHSA-N 294.300 -1.855 0 1 CAAF endogenous,in-man O=C(O)c1cnn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1 299853383 JQDJZWWMQCIYMQ-YOWKYNACSA-N 288.212 -2.354 0 1 CAAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)O2 587405599 XOVVHGPVSKDWSC-ZDEQEGDKSA-N 297.307 -1.014 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(CO)c1F 13652048 KJTCDUXWXGURSW-FJGDRVTGSA-N 292.219 -3.221 0 1 CAAF Nc1ccn([C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(=O)n1 25999749 SPDJBYDDIKLCAW-SQEXRHODSA-N 257.246 -2.173 0 1 CAAF N[C@@H](CCSCC(=O)NCP(=O)(O)O)C(=O)O 38219453 INEGLOJEHZUKTD-YFKPBYRVSA-N 286.246 -1.227 0 1 CAAF O=C(O)[C@H]1CCCN1C[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O 100826909 GSFRYAKUDPPHHG-CDDJKKQXSA-N 277.273 -2.663 0 1 CAAF endogenous,in-man CCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 167972664 PXXLUTCTWXQQRW-LHCONQACSA-N 262.331 -1.105 0 1 CAAF COC[C@@H]1C[C@H](NC(=O)c2cncnc2)[C@@H](O)[C@H]1O 2356564921 ISOABEXLNVDJCU-DMLMCSCLSA-N 267.285 -1.037 0 1 CAAF C[S@](=O)C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356627246 BODMIDYRRVYSOA-ZPVXOSERSA-N 282.314 -2.305 0 1 CAAF Cc1cn([C@H]2S[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O 28107188 CKHFVQVATAWGSH-LKHWLPBLSA-N 274.298 -1.827 0 1 CAAF COc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)n1C 32070010 OFKAQGDYWVQRHP-HTRCEHHLSA-N 282.256 -1.881 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN)[C@@H]2O)c(=O)[nH]c1=O 38438587 JYDMCTQCWURNLL-BDNRQGISSA-N 271.273 -2.329 0 1 CAAF C[C@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O 64274568 MXYRZDAGKTVQIL-FCKMSMMTSA-N 281.272 -1.806 0 1 CAAF N[C@@H](CCC(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@]1(O)F)C(=O)O 98208673 DAZJIIGIBQQBAL-HGRVHXCKSA-N 297.235 -2.542 0 1 CAAF in-vitro O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1O 2356755503 RSDVTBJFCGBNOI-PXBUCIJWSA-N 260.202 -3.141 0 1 CAAF CC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 4096392 QIIZYFWCULOBMW-DBRKOABJSA-N 274.162 -2.872 0 1 CAAF in-vitro N=C(N)c1nn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(N)c1C(=N)N 27088480 KUFKUMNZOCFWEL-BXECXKFXSA-N 299.291 -3.355 0 1 CAAF O=c1nc[nH]c2c([C@@H]3N[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 40443222 IWKXDMQDITUYRK-ZAQCRPJCSA-N 266.257 -2.022 0 1 CAAF Cc1cn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)n(N)c1=O 40646370 AGCRVQHTTUNERH-FXQIFTODSA-N 259.237 -1.350 0 1 CAAF C[C@@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O 167361617 AKIVGYVMNXPVTE-VMQOHUEUSA-N 262.331 -1.153 0 1 CAAF O=C(O)[C@@H](O)[C@@H](O)c1nc2c(O)nc(S)nc2[nH]1 586884683 AGLPAUZMDGLRJA-GBXIJSLDSA-N 272.242 -1.174 0 1 CAAF Nc1nc(N)c2ncn([C@H]3CO[C@H](CO)[C@@H](O)C3)c2n1 27898011 MEUPTMSSUCZTFT-DSYKOEDSSA-N 280.288 -1.326 0 1 CAAF COC[C@H](OC(C)=O)[C@@H](O)[C@H](OC)[C@@H](O)COC(C)=O 238783516 YXCIGBISYLAZQU-NNYUYHANSA-N 294.300 -1.136 0 1 CAAF C[C@@H]1N[C@](CO)(CNC(=O)CN)[C@H](O)[C@H](O)[C@H]1O 253637523 VXXSTHJKVGNUFG-GWYYCADCSA-N 263.294 -4.133 0 1 CAAF O=C(O)[C@H](O)[C@@H](O)c1nc2c(O)nc(O)nc2[nH]1 586885568 CMFGJAKBOAAZKW-PWNYCUMCSA-N 256.174 -1.757 0 1 CAAF O=C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O 1680519 OHKLEIJCOJXRTB-JKUQZMGJSA-N 260.177 -1.591 0 1 CAAF C[C@H](N[C@H](CCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O 13599930 QGZQLDTWDPQTFE-YIZRAAEISA-N 287.316 -1.158 0 1 CAAF Cn1nnc(-c2onc(O)c2C[C@@H](N)C(=O)O)n1 13643761 YXLQKZHKWIKJKC-SCSAIBSYSA-N 254.206 -1.475 0 1 CAAF in-vitro Nc1nc(S)c2ncn([C@@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 16998496 XPULRKNZIDAAQY-LRSZDJBLSA-N 297.340 -1.028 0 1 CAAF C[C@H]1O[C@H](c2nc3c(N)cccn3n2)[C@@H](O)[C@@H](O)[C@@H]1O 28756542 ZHUDBOXDXHNECG-HHCWIIQDSA-N 280.284 -1.146 0 1 CAAF C[C@@H]1NN[C@@H](CNC(=O)[C@@H](N)CCCCN)[C@H](O)[C@@H]1O 53244072 NLPVLKKJJVJGMY-MFDAYCCISA-N 289.380 -2.854 0 1 CAAF CC(=O)N[C@H]1[C@@H](NC(=O)CN)O[C@@H](CO)[C@@H](O)[C@@H]1O 89456404 DTVYZCLKXLKNRH-HFJFPFSUSA-N 277.277 -3.995 0 1 CAAF Nc1cccc(C(=O)N[C@H]2[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)c1 169692621 NQLJEXINBDFMBX-ZZZDWPBISA-N 298.295 -2.202 0 1 CAAF COC[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@@H](O)COC(C)=O 2356645724 CKEURVPAKIFGCL-BJDJZHNGSA-N 294.300 -1.136 0 1 CAAF COCC(=O)N1CCN(C(C)=O)C[C@@H]1C(=O)OC 4270763 FUQDLQOWJJRYSV-SECBINFHSA-N 258.274 -1.135 0 1 CAAF CC(=O)N[C@@H]1c2ncc(CC(=O)O)n2[C@@H](CO)[C@H](O)[C@@H]1O 5114169 OBMORLCFLUTVPI-DMLMCSCLSA-N 299.283 -2.044 0 1 CAAF in-vitro Cn1nc(S(N)(=O)=O)s/c1=N/C(N)=S 6523609 BEPNVTXPGBKLPD-XVNBXDOJSA-N 253.334 -1.727 0 1 CAAF Cc1cn(C[C@@H]2CO[C@H](P(=O)(O)O)O2)c(=O)[nH]c1=O 27109130 RXYSNCYARFOEPF-MUWHJKNJSA-N 292.184 -1.278 0 1 CAAF Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](O)CO2)c(=O)[nH]1 27752204 PIOFMZIQQSJLOZ-SRQIZXRXSA-N 267.245 -1.658 0 1 CAAF N[C@@H]1C[C@@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO 28000524 PHSUGBYTMMFHNC-QYNIQEEDSA-N 261.665 -1.203 0 1 CAAF C[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)C[C@@H](N)CO 28711765 PFJMROMLMKJXNW-XHNCKOQMSA-N 289.332 -1.430 0 1 CAAF N=c1c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2ncn1O 34118403 QHFLZHVITNUFMV-HGOUYRHRSA-N 283.244 -2.439 0 1 CAAF in-vitro CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O 49047585 WESUUTFORKSXRD-XPUUQOCRSA-N 286.336 -2.256 0 1 CAAF C[C@@H](O)[C@@H](N)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N 87530003 ZFZFJUIKYIVPNP-OWTNSLFHSA-N 250.251 -3.055 0 1 CAAF in-vitro C[C@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO 2356645162 HIWYPJCJUKLTJM-ZMRXPFDLSA-N 298.288 -4.093 0 1 CAAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@H](NC(C)=O)CO[C@@H]32)nn1 2356866541 VNWQAMCKQCXKPS-GWOFURMSSA-N 296.283 -1.092 0 1 CAAF CN(C)[C@H]1[C@H](O)[C@@H](n2cnc3c(N)ncnc32)O[C@H]1CO 2006440 CNRXXRJDMFDIEY-CIPNSKCISA-N 294.315 -1.411 0 1 CAAF C[C@@H]1OC(=O)C=C[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15044525 KZOPXYPPFZYEHT-MSBHKFKISA-N 290.268 -2.327 0 1 CAAF endogenous,in-man CCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 28825223 WUVBPHAZSKZADH-PRULPYPASA-O 283.304 -1.665 0 1 CAAF Cc1c(O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 105410872 RYWYYPYGPHEYCG-GRLWKWRFSA-N 257.242 -1.526 0 1 CAAF O=C(OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 113610792 IMLGFCBIORERST-KKQCNMDGSA-N 276.134 -3.942 0 1 CAAF OC[C@@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O 238739802 ODBYQUUVPXHMFN-NGNVQRCTSA-N 282.245 -4.119 0 1 CAAF N=c1[nH]cc2nc([C@@H](N)CP(=O)(O)O)nc-2[nH]1 586920115 MRRAKSKMKGHRAF-VKHMYHEASA-N 258.178 -1.105 0 1 CAAF C[C@H](NC(=O)CNc1nc(N)[nH]c2ncnc1-2)C(=O)O 653887005 DBKZFPYFBGPMBR-BYPYZUCNSA-N 279.260 -1.112 0 1 CAAF C=C1C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1 2356417329 YFLYYNILOZPVCQ-NZHYYXIDSA-N 260.242 -1.769 0 1 CAAF O=C(O)CNCC[C@H](NC[C@H](O)[C@H](O)C(=O)O)C(=O)O 2356740786 JSPZIZJZUYTXTO-HAFWLYHUSA-N 294.260 -3.100 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@@H](CO)[C@@H]2CO)c(=O)[nH]1 1232 GWFOVSGRNGAGDL-ACZMJKKPSA-N 265.273 -1.136 0 1 CAAF CC(C)CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 5360194 VOJAALAAOYUSCT-ZCLKDUABSA-N 278.257 -1.532 0 1 CAAF endogenous,world Nc1ccn(C[C@H]2CO[C@@H](P(=O)(O)O)O2)c(=O)n1 27105843 VSWPFCFJQRXDIO-YLWLKBPMSA-N 277.173 -1.298 0 1 CAAF O=C(CCCCO)NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28130639 RVKXRPPXPZEAMZ-SDWQVLPFSA-N 293.316 -2.892 0 1 CAAF CC(=O)O[C@@H]1C=C[C@H](NS(=O)(=O)NO)OC1 299834490 JKBFCQJZPNHHKY-RNFRBKRXSA-N 252.248 -1.356 0 1 CAAF Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@H](O)[C@@H]2N)c(=O)[nH]1 14418807 ROPTVRLUGSPXNH-JGPUZHOXSA-N 282.260 -2.720 0 1 CAAF N[C@@H](C[C@H](CP(=O)(O)O)[S@](=O)O)C(=O)O 26183993 UVWVUVYLYNLGTL-DMTCNVIQSA-N 261.192 -1.444 0 1 CAAF NC(=O)NCCNC[C@H](O)COc1ccccc1C(N)=O 27180040 STFNZCRRPGPEDJ-VIFPVBQESA-N 296.327 -1.217 0 1 CAAF Nc1nc(O)c2c(CNC[C@H](O)CO)c[nH]c2n1 29464006 QONWRURUMBRQFY-LURJTMIESA-N 253.262 -1.312 0 1 CAAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 261071444 ACZBWELNTOVRFG-YBXAARCKSA-N 283.280 -1.533 0 1 CAAF N[C@@H]1NC(=O)N[C@@H]2[C@@H]1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356867293 WQBFXZSOOLISHM-IXXOIRPISA-N 289.292 -4.420 0 1 CAAF O=c1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@@H]2O)c(=O)[nH]1 31871696 AZHFVWNFBZUDHA-NOVGQOIWSA-N 277.208 -3.119 0 1 CAAF O=c1c(F)c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 40835316 BKFGOEDDMLZXNF-VPCXQMTMSA-N 261.205 -1.696 0 1 CAAF NC(=O)CC[C@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617716 YWPMFELGYPTDIO-WDSKDSINSA-N 274.277 -2.586 0 1 CAAF endogenous,in-man Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)n1 169693579 AGFREDUIXIMAKC-HMBWYCGBSA-N 275.236 -2.225 0 1 CAAF C[C@@H](Cc1cncc([C@@H](O)[C@H](O)[C@H](O)CO)n1)[C@@H](C)O 238786999 AAHOPZSJPCPDKN-RFCPQYNYSA-N 286.328 -1.217 0 1 CAAF O=C(O)CN1CCNCCNCCN1CC(=O)O 1857583053 MODBACMDGFXNKV-UHFFFAOYSA-N 260.294 -2.133 0 1 CAAF Nc1nc2c(ncn2O[C@H](CO)CCO)c(=O)[nH]1 13348 FEYHZBTWQDHRQP-YFKPBYRVSA-N 255.234 -2.126 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O 14613427 ZOGIBYIZRGKFQR-FTLITQJKSA-N 264.241 -1.685 0 1 CAAF C[C@H](O)[C@@H](NC(=O)[C@@H](N)CC[C@@]1(O)CNC1=O)C(=O)O 14719405 BFSBNVPBVGFFCF-UEZPWLPBSA-N 289.288 -3.095 0 1 CAAF CCCCNC1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H](CO)N1 26570673 LQOTZIXQEUPISA-MFBNWJBDSA-N 263.338 -2.704 0 1 CAAF CON[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O 27560913 YQSBFNIMXZDPBR-ZOQUXTDFSA-N 272.261 -2.404 0 1 CAAF C[S@](=O)C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 85808308 MQEBEBZYRKXMDL-OXZAFLAJSA-N 280.302 -1.874 0 1 CAAF in-man O=C1N[C@@H](O)CCN1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1F 143396303 RTGAEUWOUHUIHP-UOLFYFMNSA-N 250.226 -1.864 0 1 CAAF O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)CO 3869686 ZKLLSNQJRLJIGT-ZXEDONINSA-N 260.135 -3.260 0 1 CAAF endogenous,in-vitro NCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O 5113904 FCQBDQYWNGUTPD-BQBZGAKWSA-N 261.278 -1.513 0 1 CAAF endogenous,in-man O=C(O)C(=O)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 12493883 FQHUAUMYHAJTDH-IMSDGWMTSA-N 268.218 -4.173 0 1 CAAF endogenous,in-man Cc1cn(CCOCP(=O)(O)O)c(=O)[nH]c1=O 29126737 RCQMOSJJIVCPJO-UHFFFAOYSA-N 264.174 -1.003 0 1 CAAF CSc1ncnc2c1nnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49019325 HEJKQJOMZUUYIM-CRKDRTNXSA-N 299.312 -1.445 0 1 CAAF C[C@H](NC(=O)CNC(=O)[C@@H](C)N)C(=O)NCC(=O)O 59066006 VWEWCZSUWOEEFM-RITPCOANSA-N 274.277 -2.845 0 1 CAAF in-vitro Nc1ncnn2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)ccc12 299814464 IGZFWIAREXANMY-RGOKHQFPSA-N 266.257 -1.535 0 1 CAAF Nc1ncnc2c1ncn2C[C@@H](O)CP(=O)(O)O 1911577668 TYEZRQOESRUYMC-RXMQYKEDSA-N 273.189 -1.053 0 1 CAAF CN(C)[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@@H]1O 2356308652 MATANJJGRBRCST-GMTAPVOTSA-N 273.333 -1.282 0 1 CAAF OC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO 2356394602 DUUKYOAVWFMSKJ-YZUIMFRBSA-N 284.261 -4.483 0 1 CAAF CC(=O)N[C@@H]1[C@H]2OC[C@@H](O2)[C@H](O)[C@@H]1O[C@@H](C)C(=O)O 2356873512 ZFEGYUMHFZOYIY-VKVJPXLNSA-N 275.257 -1.535 0 1 CAAF Nc1nc2c(ncn2CO[C@H](CO)CCO)c(=O)[nH]1 3600435 GBRKBVNOTGBEMR-LURJTMIESA-N 269.261 -1.581 0 1 CAAF CC1(C)COC(=O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15044100 BFCZPWYLRHFBNO-MOQKELMUSA-N 292.284 -2.246 0 1 CAAF endogenous,in-man 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O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@H]1[C@@H](O)CO 263620591 JDFMKMOMBHLESC-KLJZZCKASA-N 290.161 -3.744 0 1 CAAF in-vitro O=C1C=C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1 2356578705 CAXBOXWWAIDBMS-JYBICNJPSA-N 261.230 -3.185 0 1 CAAF Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356612209 XHEKEYHCIIMZRR-RXGFPQBGSA-N 286.280 -1.121 0 1 CAAF C[S@](=O)CC[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O 2356686605 MDCCPJYXAQFQOX-KQQPEPBVSA-N 294.329 -1.484 0 1 CAAF Nc1nc2n([C@@H]3C[C@H](O)[C@H](CO)O3)[nH]nc-2c(=O)n1 100582533 CUPWHDGDNDBXBF-YUPRTTJUSA-N 268.233 -2.311 0 3 CAAF NCC(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](O)[C@H]1C(=O)O 12495542 HVIBGVJOBJJPFB-XKSSXDPKSA-N 285.300 -2.018 0 1 CAAF endogenous,in-man Nc1nc(=O)c2nnn([C@H]3C[C@H](O)[C@@H](CO)C3)c2[nH]1 17003473 QZEBBLPKTJDLQQ-PBXRRBTRSA-N 266.261 -1.599 0 1 CAAF O=C(CP(=O)(O)O)N[C@H](CP(=O)(O)O)C(=O)O 28104866 RAWATGYPOZRNCV-GSVOUGTGSA-N 291.089 -2.089 0 1 CAAF O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](CP(=O)(O)O)C1 28767284 BKLICLLAHMTUPK-VUBPFVNUSA-N 270.174 -1.888 0 1 CAAF OC[C@H]1O[C@@H](n2ccc(=S)c(O)n2)[C@H](O)[C@@H]1O 48998405 GUZDCHZASGRPRD-FJGDRVTGSA-N 260.271 -1.070 0 1 CAAF CC(=O)N[C@H]1[C@@H](O)O[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O 64634193 VEZIBRSKPYBVCG-ULQPCXBYSA-N 287.246 -3.293 0 1 CAAF in-vitro NCC(=O)N1CCC[C@H](N2CCC[C@H]2C(N)=O)C1 84714774 MFVVVQAOMIXDCZ-UWVGGRQHSA-N 254.334 -1.114 0 1 CAAF CNc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356412800 CAYVIVAODQZOON-CFDXXZMTSA-N 299.279 -1.001 0 1 CAAF O=C1NCN[C@@H]2[C@@H]1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356842787 MYDIKDKXRSBPPC-IJCMWECSSA-N 274.277 -4.340 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2S[C@@H](CO)[C@H](O)[C@H]2O)cc1Cl 6524066 BFTAOWMUSQIOQZ-LZCNBPATSA-N 294.716 -1.482 0 1 CAAF Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1 27076629 ZSSYAVBBVDBILT-LCZOEFHHSA-N 267.245 -2.271 0 1 CAAF Nc1nc2c(nnn2[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 35000950 GGBUCOMETKBUQY-VLVWYGMNSA-N 282.260 -2.628 0 1 CAAF O=C(O)C1=C[C@H](O)CN(Cc2cc(=O)[nH]c(O)n2)C1 96910954 WVINSJHLDGHQDI-QMMMGPOBSA-N 267.241 -1.337 0 1 CAAF CCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO 98209217 VCRXDLDGTLMSHK-XFWSIPNHSA-N 278.374 -1.580 0 1 CAAF in-vitro Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1O 25984269 VFKHECGAEJNAMV-LRSZDJBLSA-N 251.246 -1.564 0 1 CAAF COc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998513 QZBKCOMGHOXFAF-KCGFPETGSA-N 282.256 -1.554 0 1 CAAF O=C(O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](COP(=O)(O)O)O1 94437869 ICIUJGMQSZZMJS-KVTDHHQDSA-N 272.146 -1.940 0 1 CAAF in-vitro,metabolite Cc1cc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1 2356706276 AJQPXMGLDMXYMI-GVECUJGRSA-N 261.230 -2.278 0 1 CAAF Nc1nc2c(cnn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 49053709 MJJUWOIBPREHRU-JEMLMZEFSA-N 283.244 -2.687 0 1 CAAF O=C(O)CN[C@@H](O)C[C@@H](NCC[C@H](O)C(=O)O)C(=O)O 85649281 MQDGZZFOZKWSKP-VQVTYTSYSA-N 294.260 -2.753 0 1 CAAF in-man Nc1nc(N)[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F 169318510 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CAAF world O=c1[nH]ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 40379718 JADCKEVLFYMKEW-KVTDHHQDSA-N 297.160 -2.700 0 1 CAAF OC[C@H]1O[C@H](N2C=N[C@H]3[C@@H](O)CN=CN[C@H]32)[C@H](O)[C@@H]1O 48998394 DPTRRRKKDBAMPV-KPHUJAJHSA-N 286.288 -3.544 0 1 CAAF O=C1N[C@H](O)C=Cc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49020066 JOJLNVCTKHZKOL-IKKWRGQYSA-N 297.267 -2.430 0 1 CAAF Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cnc12 103233882 YYOUILVHRQFVCN-XUTVFYLZSA-N 269.236 -1.162 0 1 CAAF C[C@@H]1[C@H](O)C[C@@]2(O)[C@]3(C)COC(=O)[C@@]3(O)[C@H]3C[C@@]12C(=O)O3 2356385729 WTRBOVBRHQDLNX-LMZGNYKYSA-N 298.291 -1.272 0 1 CAAF O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)CO[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 14855030 FVPQAMUWCNJRQW-BGGCCHECSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man C[C@H](Nc1nc(N)nc(N)n1)C(=O)O[C@H](CN)CON 64274902 UNGNCTWHJIEAPL-CRCLSJGQSA-N 286.296 -2.403 0 1 CAAF C[C@@H](O)[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O 96917169 XZVHOWNNZGEHDW-NJUXHZRNSA-N 255.278 -2.370 0 1 CAAF NC1=NC(=O)[C@@H]2NC=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 169325114 DQFWBDNNOSWHRZ-BTZCVUIRSA-N 282.256 -3.381 0 1 CAAF CC(=O)NCC(=O)NC[C@]1(O)CCN(c2cnccn2)C1 299850449 GYQBGJXVPJVNPC-CYBMUJFWSA-N 293.327 -1.330 0 1 CAAF N=C(N)N(CCC[C@@H](N)C(=O)O)[C@H](CC(=O)O)C(=O)O 2356729073 FKQURHFEKDZPNG-PHDIDXHHSA-N 290.276 -1.698 0 1 CAAF N[C@@H](CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 3870801 LBNVXZROMBUNNQ-BGPJRJDNSA-N 261.167 -3.502 0 1 CAAF in-vitro,metabolite C[C@@]1(C(=O)O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1 6067398 QVVFNJUJKXWFAU-SAYMMRJXSA-N 250.203 -2.358 0 1 CAAF in-vitro C[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O 13809481 HXTSROMHHXTVDO-BFAGERDPSA-N 293.283 -1.249 0 1 CAAF Nc1nc(N)c2nnn([C@H]3C[C@H](CO)C[C@@H]3O)c2n1 26029155 VPBFATDPCNNSMF-ZLUOBGJFSA-N 265.277 -1.310 0 1 CAAF C[C@H](O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12 28101526 JWBKZXUHEFRKRV-SKHQTKALSA-N 277.298 -1.188 0 1 CAAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(F)nc21 138722665 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N[C@H](C(=O)O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)O 1772570271 LSPHARRCQHFWPL-NTSWFWBYSA-N 294.310 -1.109 0 1 CAAF N=c1nc(O)c2[nH]c(=O)c(C[C@H](O)C(=O)O)nc2[nH]1 2356680293 CFFJKEIFNMDYED-VKHMYHEASA-N 267.201 -2.181 0 1 CAAF OC[C@H](O)[C@H](O)[C@@H](O)Cn1cnc2c(O)nc(O)nc21 2356703595 LCXLYUKTVSUQAL-KZLJYQGOSA-N 286.244 -2.688 0 1 CAAF CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO 3870992 NKENBBIXEGPQLS-LUTUWXHWSA-N 290.272 -3.100 0 1 CAAF NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH]c(=O)c12 17106037 SVFWMQUIFYTWTG-QRKAXHLRSA-N 296.283 -2.205 0 1 CAAF Nc1ncnc2c1cnn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O 38418701 PXPNWJPBCZOCBY-VGRMVHKJSA-N 251.246 -1.564 0 1 CAAF OC[C@@H](Cc1ccccc1)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40834375 HURIQYZBNKIWPP-KJWHEZOQSA-N 297.351 -1.339 0 1 CAAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=N[C@H]2C(=O)NC(N)=N[C@H]21 72124680 JLCFJTOTCLBDIM-RMVHCVJESA-N 299.287 -3.701 0 1 CAAF O=[N+]([O-])c1nccn1CCS(=O)(=O)NCCO 145327115 YRGHZNIPEWQHRJ-UHFFFAOYSA-N 264.263 -1.297 0 1 CAAF N[C@@H](CN[C@@H](CN1CCC[C@H]1C(=O)O)C(=O)O)C(=O)O 1772578188 DXSNBZHFZRHPAY-FXQIFTODSA-N 289.288 -2.010 0 1 CAAF OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 2356396377 JGMMIGGLIIRHFV-XNGVCYBCSA-N 272.250 -5.503 0 1 CAAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@H](O)CN1 2356712881 QSPWYGGTCUYMRY-MBXMOIHESA-N 289.332 -2.377 0 1 CAAF C[C@@H]1O[C@H](Oc2ccc(CC(N)=O)cc2)[C@H](O)[C@H](O)[C@H]1O 2356774867 FBANEUHXMFEIRO-DRIGJWAJSA-N 297.307 -1.079 0 1 CAAF O=c1cc(CO)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 13652045 BKTDWKYNCNBGBC-ZOQUXTDFSA-N 274.229 -3.360 0 1 CAAF Nc1nc[nH]c2[n+]([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)cnc1-2 103535772 OIRDTQYFTABQOQ-DEGSGYPDSA-O 268.253 -2.609 0 1 CAAF biogenic,in-vitro O=C(O)[C@H](O)[C@H](O)c1nc2c(O)nc(S)nc2[nH]1 586884691 AGLPAUZMDGLRJA-STHAYSLISA-N 272.242 -1.174 0 1 CAAF O=C1CN(C[C@@H]2N[C@H]3CCCC[C@@H]3NC2=O)CCN1 618013110 IENKSNLTJLQXNK-DCAQKATOSA-N 266.345 -1.183 0 1 CAAF N[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O 2356514232 AYESCHMRXGYEFV-LKPKBOIGSA-N 259.151 -3.751 0 1 CAAF Nc1cc2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2c(=O)[nH]1 5117005 OMSOWQIWKOMDDW-LKEWCRSYSA-N 266.257 -1.053 0 1 CAAF C[C@H](N)C(=O)NCNC(=O)C[C@H](C(=O)O)S(C)(=O)=O 14637016 QPOFRFGIYSXYSK-NTSWFWBYSA-N 295.317 -2.589 0 1 CAAF Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nsc12 17258424 YGFGQYZYMXRMTP-LRVQKWPPSA-N 284.297 -1.178 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 40670070 ACZBWELNTOVRFG-KNZXXDILSA-N 283.280 -1.533 0 1 CAAF O=C(O)[C@H](CO)NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O 85765482 KUVQLWYPNUQGDT-FIJBBSBCSA-N 267.234 -4.177 0 1 CAAF endogenous,in-man O=C(O)[C@H](O)CO[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 238734147 ASEBOVLLJJKVSZ-SAYMMRJXSA-N 286.233 -4.797 0 1 CAAF O=P(O)(O)OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 2356347935 SDADNVAZGVDAIM-GAMYMIBYSA-N 290.161 -3.744 0 1 CAAF O=C(O)[C@H]1O[C@H](O[C@@H]2CCCC[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356532813 YSQVRHWOIXJOLQ-ULQBHXMVSA-N 292.284 -1.801 0 1 CAAF CCc1cn([C@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 6425411 GLNMEPIIMNFBGH-ODXREFDESA-N 288.325 -1.573 0 1 CAAF OC[C@H]1O[C@@H](n2nc3ccccc3n2)[C@@H](O)[C@@H](O)[C@@H]1O 13152688 ZVXPPRPCRWUYHG-LDMBFOFVSA-N 281.268 -1.596 0 1 CAAF Nc1nc2c(nnn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 48995292 QOVIBFFZCVPCEI-RUVBSYQFSA-N 284.232 -3.292 0 1 CAAF C[C@@H]1O[C@H](O[C@@H]2C=C[C@](O)(C(N)=O)C2)[C@H](O)[C@@H](O)[C@@H]1O 2356747279 GPZMIKUAENZFTI-PPAMHLCESA-N 289.284 -2.625 0 1 CAAF CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@@H](O)[C@H]1O 2356841953 MJOYBTZZDYXGJN-DNIRFERGSA-N 286.328 -1.376 0 1 CAAF Cc1cn([C@H]2C[C@@H](N)[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 17222623 RZJBKFGYCWCCIL-QYNIQEEDSA-N 255.230 -1.456 0 1 CAAF N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O 26020793 OTBZTPBBZITZBP-ZXVYDBTHSA-N 287.228 -3.432 0 1 CAAF O=C(O)C[C@@H](C(=O)O)N1C[C@@H](C(=O)O)NCC1=O 39205382 JVDCMIDPHDOKQA-WHFBIAKZSA-N 260.202 -2.201 0 1 CAAF OC[C@H]1O[C@@H](n2ncc3c(NO)ncnc32)[C@H](O)[C@@H]1O 49055105 CYDCUNDPCHVQPU-DAGMQNCNSA-N 283.244 -1.761 0 1 CAAF CO[C@@H]1[C@@H]2OC[C@]2(CO)O[C@H]1n1ccc(N)nc1=O 58603599 HEGHBEAPPZWZMF-LOKLDPHHSA-N 269.257 -1.501 0 1 CAAF Nc1nccc2c1SCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 87721893 YIGXMLNCVLTGIA-KCGFPETGSA-N 285.325 -1.028 0 1 CAAF O=C1OCC=C1CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 254113551 GSLHWELOFRNCTI-UBVHSMIISA-N 276.241 -2.714 0 1 CAAF O=C(O)[C@@H]1CCCN1C[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O 2356285365 GSFRYAKUDPPHHG-WNIYITNYSA-N 277.273 -2.663 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3S[C@H](CO)[C@H](O)[C@H]3O)c2n1 34019122 NNQXXWXKJFKCQU-FTWQFJAYSA-N 298.328 -1.681 0 1 CAAF O=c1[nH]cnc2c(CN3C[C@H](O)[C@@H](O)C3)c[nH]c12 89470128 VOSRCFZGJFQQNQ-YUMQZZPRSA-N 250.258 -1.211 0 1 CAAF CCO[P@](=O)(O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 299815875 KEPMJNLETNXSHW-KVPKETBZSA-N 256.191 -1.310 0 1 CAAF O=C(O)[C@@H](O)[C@H](O)c1nc2c(O)nc(O)nc2[nH]1 586885567 CMFGJAKBOAAZKW-HRFVKAFMSA-N 256.174 -1.757 0 1 CAAF O=C(c1ccco1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356416120 JDGRHJLOLKKFQC-HYDRHDSHSA-N 258.226 -1.695 0 1 CAAF O=C(O)C[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O 2356504260 IZZRBEHBSYIZOD-UKXFAHBVSA-N 272.213 -1.957 0 1 CAAF N[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)CC(=O)C(=O)O 2356537704 BQINXKOTJQCISL-NOVGQOIWSA-N 267.234 -4.207 0 1 CAAF CC1(C)COC(=O)[C@H]1OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 2356596162 GDSQVKRZOYJXNE-VYMHUAPZSA-N 292.284 -2.246 0 1 CAAF Nc1nc2c(ncn2[C@@H]2[C@@H](F)[C@H](CO)[C@H]2CO)c(=O)[nH]1 5243 NHBXIKXUPZPSNZ-NRFSWKIWSA-N 283.263 -1.188 0 1 CAAF Nc1nc(=O)c2[nH]c(=O)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 17013450 FPGSEBKFEJEOSA-UZJDFGQCSA-N 299.243 -3.393 0 1 CAAF Cc1cn([C@@H]2C[C@@H](CO)N(C=O)C2)c(=O)[nH]c1=O 29466469 ICRWAWAPFGBVMI-BDAKNGLRSA-N 253.258 -1.391 0 1 CAAF O=C(O)[C@@H]1O[C@H](O[n+]2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 95618925 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NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O 12356034 NLFAWSYFHOAMBH-DTWKUNHWSA-N 294.311 -2.094 0 1 CAAF C[C@H](O)[C@@H](O)[C@@H]1CNC2=NC(N)=NC(=O)[C@@]2(O)N1 12495750 KJKIEFUPAPPGBC-GNCACROUSA-N 257.250 -3.769 0 1 CAAF endogenous,in-vitro N=C(N)c1nc(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1 26997590 YHOMCGUAITZJKI-VIXJXRJBSA-N 258.238 -3.244 0 1 CAAF O=c1nc2c(cn1[C@@H]1CO[C@H](CO)[C@H]1O)CCO2 29412890 KSHCTDPPGMMGBD-HLTSFMKQSA-N 254.242 -1.529 0 1 CAAF O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@@H]2O)c(=O)[nH]1 31871693 AZHFVWNFBZUDHA-HVLFGXPUSA-N 277.208 -3.119 0 1 CAAF O=C(O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](CP(=O)(O)O)O1 96142655 UOPYFOQOJAFFKM-GZFNIDBVSA-N 272.146 -2.552 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O 2356304891 GJAWFVTVUMUHJL-GARJFASQSA-N 294.373 -1.568 0 1 CAAF CC(=O)n1c(=O)c(C)cn([C@@H]2C[C@H](O)[C@H](CO)O2)c1=O 2356716144 DOYZPOPPDQRFPK-GUBZILKMSA-N 284.268 -1.381 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1N 7996353 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294.315 -1.275 0 1 CAAF O=C1CN([C@H]2C[C@H]2N2CC(=O)NC(=O)C2)CC(=O)N1 23477170 CJRYCXUDTLRXOJ-KNVOCYPGSA-N 266.257 -2.956 0 1 CAAF O=c1nc2c(cn1[C@H]1C[C@H](O)[C@@H](CO)O1)CCO2 29408271 QCIBQMMNYYRIGG-DJLDLDEBSA-N 254.242 -1.181 0 1 CAAF Nc1nc2c(nnn2[C@@H]2C[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 38321192 GGBUCOMETKBUQY-SOWDYBQPSA-N 282.260 -2.628 0 1 CAAF Nc1nccc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)O 38599093 PBWCZGPIALILAS-HTRCEHHLSA-N 252.230 -1.180 0 1 CAAF in-vitro O=C(O)C[C@H](NC(=O)OCP(=O)(O)O)C(=O)O 45352644 AINHJPYNUAGCNL-VKHMYHEASA-N 271.118 -1.224 0 1 CAAF COc1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1 49016678 NQLDXMNVFYRVFU-QQRDMOCMSA-N 258.230 -2.137 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(CO)[C@H]2O)c(=O)n1 96901106 AQNPXYJVRMFRFC-AMCGLFBUSA-N 273.245 -3.201 0 1 CAAF O=C1O[C@@H](CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O 100822487 CMPVKMSVRPPYHP-OTGCMDSESA-N 278.213 -2.305 0 1 CAAF endogenous,in-man N=c1ccn([C@@H]2C[C@@H](O)[C@@H](COCO)O2)c(O)n1 2356609613 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CNc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 29219600 KPQFKCWYCKXXIP-XLPZGREQSA-N 257.246 -1.781 0 1 CAAF O=C(O)[C@H](O)[C@H](O)c1nc2c(O)nc(O)nc2[nH]1 586885569 CMFGJAKBOAAZKW-STHAYSLISA-N 256.174 -1.757 0 1 CAAF CNS(=O)(=O)NNS(=O)(=O)c1ccc(OC)cc1 1625019 IKFNOHFAKGITJS-UHFFFAOYSA-N 295.342 -1.058 0 1 CAAF CN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N 13800582 UGKZABQBFUBOFG-UHFFFAOYSA-N 293.334 -2.051 0 1 CAAF CC(=O)N[C@@H]1[C@@H](O)C=C(C(O)O)O[C@H]1[C@@H](O)[C@H](O)CO 13802915 APUGHWMHGORJJE-XVYGMDRTSA-N 293.272 -3.841 0 1 CAAF O=C1OCC=C1CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14490210 GSLHWELOFRNCTI-KHWQERMQSA-N 276.241 -2.714 0 1 CAAF CC[C@@H](C(N)=O)N1C[C@@H](Cn2cnnn2)CC1=O 33967030 HXSYUKBJWISQLD-SFYZADRCSA-N 252.278 -1.215 0 1 CAAF NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1c[nH]cn1 96917161 OGQFCKPFMCHUCL-UWVGGRQHSA-N 291.315 -1.785 0 1 CAAF Cc1cn([C@@H]2C[C@@H](O)[C@H](CN(C)CCO)O2)c(=O)[nH]c1=O 21479 FWYNPYUVXGJIAJ-VWYCJHECSA-N 299.327 -1.582 0 1 CAAF OC[C@H]1O[C@H](n2nnc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O 13116568 DGJIWQRFVGEAEV-GCHJQGSQSA-N 281.268 -1.596 0 1 CAAF CC(=O)c1occc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 13306457 RRYYNIJTMYUJDC-PPRSSJNSSA-N 288.252 -1.339 0 1 CAAF endogenous,in-man CC[C@@H](C(N)=O)N1C[C@H](Cn2cnnn2)CC1=O 33967029 HXSYUKBJWISQLD-YUMQZZPRSA-N 252.278 -1.215 0 1 CAAF O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 36429694 OLZAGZCCJJBKNZ-LBELIVKGSA-N 284.264 -1.322 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O 38274401 RMXUFBPORJBBEZ-HPFNVAMJSA-N 288.256 -3.183 0 1 CAAF in-vitro Nc1nc(O)c2[nH]cc(CNC(CO)(CO)CO)c2n1 40423987 YXWHDKUITLTJIT-UHFFFAOYSA-N 283.288 -1.949 0 1 CAAF N[C@@H](CC[S@@](=O)NSC[C@H](N)C(=O)O)C(=O)O 263620349 DHJNYCBDPASKIW-QJBRIOCBSA-N 285.347 -1.898 0 1 CAAF in-vitro NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O 12501193 KLJXQBRQPPSXPZ-YAORNUHJSA-N 263.206 -4.418 0 1 CAAF O=C1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(O)=C1O 104361617 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O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c(F)[nH]c12 96901229 MIRJLTROAUGHCB-FVSOOKTBSA-N 284.247 -1.883 0 1 CAAF O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)C(O)=C(O)O 100042751 UPIOCYXPGSCIEL-BIZFKFMOSA-N 260.091 -1.813 0 1 CAAF endogenous,in-vitro OC[C@@H]1CN(Cc2n[nH]c3c(O)ncnc23)C[C@@H]1O 299870323 SLIJUTHLNPWRDL-XPUUQOCRSA-N 265.273 -1.157 0 1 CAAF in-vivo O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12 26976303 IWKXDMQDITUYRK-NXZMPTJDSA-N 266.257 -2.022 0 1 CAAF COC(=O)CCC(=O)CNC(=O)[C@H](CO)NC(C)=O 40937570 AVXWLDFWZIKULR-VIFPVBQESA-N 274.273 -1.878 0 1 CAAF OC[C@@H](O)[C@H](O)CNCc1c[nH]c2c(O)ncnc12 40951028 NSEGFCCGYNYXFR-HTQZYQBOSA-N 268.273 -1.533 0 1 CAAF OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 238735271 NHJUPBDCSOGIKX-PHPHBREWSA-N 254.235 -3.844 0 1 CAAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(=O)o1 2356656341 SGVBQQQKSDCYTQ-BGOACCFOSA-N 288.252 -1.873 0 1 CAAF Cc1occc(=O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356726856 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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 13440681 NLUAJMSGVMFHDG-WDSKDSINSA-N 290.228 -1.990 0 1 CAAF CC(C)CCOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O 40723315 SOBJCIMMKAYDET-VPOLOUISSA-N 250.291 -1.149 0 1 CAAF O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]12 195101782 DRCJGCOYHLTVNR-KGFJWRBBSA-N 272.260 -1.174 0 1 CAAF CN1C(=O)NC(=O)[C@@H]2N[C@H](NCc3ccco3)N[C@@H]21 221508856 NVIGELARKZPNSS-MRTMQBJTSA-N 265.273 -1.278 0 1 CAAF O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CO1 2356574086 MQEPWBMWFIVRPS-JYHXSYKISA-N 264.230 -2.882 0 1 CAAF O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 13376335 MRDRXKCKIMVUHN-CFDXXZMTSA-N 284.264 -1.357 0 1 CAAF C/C(=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO 14590663 MTNPSFBFGZMJPZ-YCOHMABMSA-N 264.274 -2.259 0 1 CAAF endogenous,in-man Nc1ncnc2c1ncn2[C@@H](CO)CC(CO)CO 27548977 FWZCTNYHJWGPKX-MRVPVSSYSA-N 267.289 -1.067 0 1 CAAF NC1=N/C(=C\[C@H](O)CNC(=O)c2ccc[nH]2)C(=O)N1 238745660 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NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[CH]C=C1 2356821947 BBFDRORPQISPGS-UYAYMFIHSA-N 255.250 -2.172 0 1 CAAF Cc1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O 6733296 YBQSNIGLNJRXET-MGUDNFKCSA-N 264.241 -1.466 0 1 CAAF N[S@@](=O)c1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 40741532 WTKNCXLDQPUQSY-LGCFOOHRSA-N 299.312 -1.552 0 1 CAAF NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 72176829 PZKYCVXHAFETAH-VFUOTHLCSA-N 258.252 -4.421 0 1 CAAF OCC(CO)(CO)CO[C@@H]1OCOCC1(CO)CO 238746983 KESFYYSDLKXCPJ-SECBINFHSA-N 282.289 -2.732 0 1 CAAF COC[C@@H]1C[C@H](NC(=O)c2cnccn2)[C@H](O)[C@H]1O 2356289949 DZOVKUKJCLXZRF-UUTMEEIUSA-N 267.285 -1.037 0 1 CAAF CC(=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO 2356637972 MTNPSFBFGZMJPZ-XXFSISAASA-N 264.274 -2.259 0 1 CAAF C[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO 2356645159 HIWYPJCJUKLTJM-DIAHOTFMSA-N 298.288 -4.093 0 1 CAAF Nc1nc2c(ncn2CO[C@@H](CO)[C@H](O)CF)c(=O)[nH]1 27743422 YAWOFNGSOXUNHN-RITPCOANSA-N 287.251 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Nc1nc(=O)c2nnn([C@H]3C[C@@H](O)[C@@H](CO)C3)c2[nH]1 17003466 QZEBBLPKTJDLQQ-HSUXUTPPSA-N 266.261 -1.599 0 1 CAAF NC(=O)[C@H]1CS[C@@H]2C[C@@H](NC(=O)[C@@H]3CCCN3)C(=O)N12 26399243 NQEUVKZPCBSIAC-JQCXWYLXSA-N 298.368 -1.618 0 1 CAAF CCn1c(=O)c2c(=O)n(CC)c(=O)n3c2n(c1=O)CCC3 27736625 YWIOZZRAXXQCOO-UHFFFAOYSA-N 292.295 -1.070 0 1 CAAF COC(=O)CN1CCN2CC(=O)NC(=O)[C@@H]2[C@@H]1C(N)=O 28762658 JTULGOHTAWSEAS-BDAKNGLRSA-N 284.272 -3.344 0 1 CAAF O[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]3CC[C@@H]([C@@H](O)[C@H]3O)[C@H]2[C@H]1O 100824088 RYOJQWABMLVQCK-FZGSGJHZSA-N 260.286 -2.562 0 1 CAAF CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 169626920 SMBXNCWYGRMWEJ-MJBIWFRBSA-N 296.272 -3.273 0 1 CAAF C[C@H]1N[C@H](Cc2c[nH]c3c(=O)[nH]cnc23)[C@@H](O)[C@@H]1O 169693582 REZPSRXRFGMMDM-YRKGHMEHSA-N 264.285 -1.124 0 1 CAAF N[C@H]1[C@H](O)[C@@H](N)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H]1O 2356444810 JOZGBZPOJJCPEP-ZIQZFLOESA-N 258.167 -3.785 0 1 CAAF C[C@@H]1O[C@H](O)C[C@@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O[C@H]12 2356455878 KQQPVDNYGOQDHJ-RRBBGVIWSA-N 292.284 -2.295 0 1 CAAF C[C@@H](NC(=O)[C@H](N)CNC(=O)C=CC(N)=O)C(=O)O 2356639631 XMSWOFBDXIPAAF-PHDIDXHHSA-N 272.261 -2.939 0 1 CAAF Nc1ncnc2c1ncn2C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 13546084 SPZGUHBBLQAPQA-JWIUVKOKSA-N 280.288 -2.537 0 1 CAAF OC[C@H]1N[C@H](c2c[nH]c3c(O)ncnc23)[C@@H](O)[C@H]1O 29333045 IWKXDMQDITUYRK-MCOJJJQWSA-N 266.257 -1.610 0 1 CAAF C/C(=C/CO)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 86049823 CCMAOVDWTXGECN-XQPVRZFUSA-N 264.274 -2.259 0 1 CAAF in-man N[C@H](CO)[C@@H]1N=C(CC2=NC=NC2)C(=O)N1CCO 100031985 POPJVIATZIAENZ-PSASIEDQSA-N 267.289 -2.219 0 1 CAAF in-vivo OC[C@@H]1O[C@@H](OCc2ccoc2)[C@@H](O)[C@H](O)[C@H]1O 257544210 SPFOGLIFWSAONR-QUARPLMYSA-N 260.242 -1.404 0 1 CAAF endogenous,in-man OC[C@@H](O)[C@@H](O)c1nc2c(O)nc(S)nc2[nH]1 586893726 ZCVBLBFUOCGXDK-VVJJHMBFSA-N 258.259 -1.266 0 1 CAAF Nc1nc(O)c2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2n1 587971259 XNMUOZJAPYQRRZ-JWLKCBQTSA-N 279.212 -0.861 0 1 CAAF Cc1ccc(C(=O)NC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)cc1 1772605715 YCIUFCZMOCUBMS-LOWDOPEQSA-N 280.324 -1.221 0 1 CAAF Cn1c(N)c(S(=O)(=O)N2CCCC2)c(=O)n(C)c1=O 4339406 OLKOMKRHLMFZSH-UHFFFAOYSA-N 288.329 -1.549 0 3 CAAF O=P(O)(O)O[C@@]1(CO)[C@@H](O)OC[C@@H](O)[C@H]1O 4096160 KJBDAGKSWBPSGR-ARQDHWQXSA-N 260.135 -3.103 0 1 CAAF in-vitro N=C(Cc1ccccc1)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 36176538 DDSRVKRXLWZHJG-BTXBGFNFSA-N 296.323 -1.404 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@H](O)[C@H](CO)C1(O)O 40663148 ZLNIRAJJWGCIFS-MLQRGLMKSA-N 297.271 -3.026 0 1 CAAF NC(=O)c1ccc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1 17354838 NCAHRPOFSWUZKN-CNABLZDZSA-N 270.241 -2.441 0 1 CAAF N[C@H]1[C@H](OC[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O 59798003 FFALEOSYTYGFGT-OJEIPOMOSA-N 253.251 -3.878 0 1 CAAF Nc1ccccc1C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O 87722838 GDLSHKJEVNDDGB-YHMTXAQFSA-N 298.295 -2.202 0 1 CAAF Nc1ccccc1C(=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 95635702 GTQKOJVFDJDUGN-JPYZYGQNSA-N 299.279 -1.775 0 1 CAAF endogenous,in-man O=C(N[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccncc1 169345110 HPDBUIQSYRRMCD-HQCZOREISA-N 298.251 -2.296 0 1 CAAF CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC=N[C@@H](O)[C@@H]21 169727079 PGGFFMZKRBRMSA-GCBOEBSRSA-N 286.288 -3.242 0 1 CAAF C[C@@H]1CC(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)O1 257569256 VOGIOFXGPGYBDO-BEOCJBLISA-N 290.268 -1.978 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1C[C@@H](CO)[C@H](O)[C@H]1O 58638705 UGRNVLGKAGREKS-FAYXRDSDSA-N 265.273 -1.316 0 1 CAAF in-vitro OC[C@H](O)[C@H](O)[C@H](O)[C@@](O)(CO)[C@H](O)[C@H](O)CO 238771674 KQOBBNOPRJQUJL-XMUCANLBSA-N 272.250 -5.501 0 1 CAAF O=C(O)[C@@H]1O[C@H](NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356314490 OYNLGXUYULDVEJ-YYHQMBLXSA-N 297.307 -1.289 0 1 CAAF C[C@]1(CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 1633028 ZYRABNSYSYDHMR-HLQDMEJYSA-N 281.272 -1.590 0 1 CAAF Nc1ncnc2c1ncn2O[C@H]1CO[C@@H](CO)O1 5941416 DUXQOTRLIQRIIU-RITPCOANSA-N 253.218 -1.472 0 1 CAAF OC[C@@H]1O[C@@H](OCc2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 14443725 PNRKIXSZTUCIJN-FPYNETTCSA-N 286.280 -1.291 0 1 CAAF endogenous,in-man O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C[C@@H]2O)cc1Cl 27762063 OZIMDBWUGMPHBO-MYKRQKDWSA-N 262.649 -1.169 0 1 CAAF O=c1oc2ccccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356653771 KEFOTZFJKRFDOP-YBXAARCKSA-N 297.263 -1.433 0 1 CAAF CSc1cn(O[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27647336 OWHPKAHWBGNRET-JKMUOGBPSA-N 290.297 -1.845 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)[C@@H]1O 29479824 LXVAIWUZNZMMBB-UBSJLZNNSA-N 281.272 -2.346 0 1 CAAF C[C@]1(C(=O)O)NN=C(P(=O)(O)O)[C@H]1C(=O)O 169336179 CBZXILMOHNABON-TXXFKFMOSA-N 252.119 -1.375 0 1 CAAF O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 263638222 SPYSOSUFGSNSMY-UYNYGYNWSA-N 283.280 -1.784 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2CO[C@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356740920 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COC[C@@H]1C[C@H](NC(=O)c2cncnc2)[C@@H](O)[C@@H]1O 2356564920 ISOABEXLNVDJCU-CPOMMVLXSA-N 267.285 -1.037 0 1 CAAF Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2NO)c(=O)n1 29560092 OIOSUZOFPFRFEJ-MLQRGLMKSA-N 258.234 -2.577 0 1 CAAF N[C@@H](CC(=O)O)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617703 BEVYCXGDASRHRK-UHNVWZDZSA-N 261.234 -2.377 0 1 CAAF endogenous,in-man OC[C@@H](O)/C=C/c1cnc(C[C@H](O)[C@H](O)CO)cn1 238783562 LCNILQGFPBQDOM-HMDMSCNWSA-N 270.285 -1.900 0 1 CAAF N[C@@H]1C[C@H](n2ccc(O)nc2=O)O[C@@H]1[C@H](O)CO 254113601 HDLCWWILKKWNET-GCXDCGAKSA-N 257.246 -2.083 0 1 CAAF C[C@@H](NC(=O)[C@@H](N)CC(=O)O)NC(=O)N1CCOCC1 1643522 ACAWVSKXZGZWCJ-YUMQZZPRSA-N 288.304 -1.708 0 1 CAAF Cc1c(C[C@]2(C)C(=O)NC(=O)N[C@H]2CO)[nH]c(=O)[nH]c1=O 6933206 KBBKHMIEEMSXSM-MADCSZMMSA-N 296.283 -1.879 0 1 CAAF O=C(O)[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O 17022749 OHKLEIJCOJXRTB-SRQIZXRXSA-N 260.177 -1.591 0 1 CAAF OC[C@@]1(O)C[C@H](NCc2cccs2)[C@H](O)[C@H](O)[C@@H]1O 25988386 KLNDXAVLMZTDIY-HTFCKZLJSA-N 289.353 -1.584 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccno1 27525589 KPQSIUAPOSYYJU-SFGNSQDASA-N 295.251 -1.168 0 1 CAAF Nc1nc(O)c2ncn(COCCNCCO)c2n1 29310735 KSGFQOOXAMYZAS-UHFFFAOYSA-N 268.277 -1.330 0 1 CAAF Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 38438250 IGZFWIAREXANMY-KYXWUPHJSA-N 266.257 -1.535 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253696912 ACZBWELNTOVRFG-IIRVCBMXSA-N 283.280 -1.533 0 1 CAAF COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 254133123 KWNLCXYORSLHIP-UUOKFMHZSA-N 288.260 -2.376 0 1 CAAF Cn1c(=O)c2nc(C(=O)CCO)cnc2n(C)c1=O 14507193 HNCOUEMBSQYJMY-UHFFFAOYSA-N 264.241 -1.408 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1-c1ccno1 27525587 KPQSIUAPOSYYJU-HGNGGELXSA-N 295.251 -1.168 0 1 CAAF C[C@H]1O[C@@H](O)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 238733268 OVNFSNIMZQLEGY-FHGDJGRYSA-N 294.300 -2.311 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O 2356286768 PYZOOLFZYUPBKZ-WEDXCCLWSA-N 290.345 -1.823 0 1 CAAF COC[C@H](OC(C)=O)[C@H](OC)[C@@H](O)[C@H](O)COC(C)=O 2356645726 CKEURVPAKIFGCL-RHYQMDGZSA-N 294.300 -1.136 0 1 CAAF NC(=O)c1ccc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1 17354836 NCAHRPOFSWUZKN-GPUHXXMPSA-N 270.241 -2.441 0 3 CAAF CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CC(O)O)[C@H]2S1(=O)=O 66156304 WSHGJXQSDHADOS-GZDOIFTASA-N 293.297 -1.868 0 1 CAAF NC(=O)C[C@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617688 CXTYHSFBRYPJED-WHFBIAKZSA-N 260.250 -2.976 0 1 CAAF endogenous,in-man NCCCO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O 221556508 GDHKPCYWNVPHIH-SDBNBOCMSA-N 251.235 -2.756 0 1 CAAF in-vitro OC[C@@H]1O[C@H](OCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@H]1O 257514063 PNRKIXSZTUCIJN-WJTVCTBASA-N 286.280 -1.291 0 1 CAAF endogenous,in-man O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1 263638223 SPYSOSUFGSNSMY-VFZGUZRASA-N 283.280 -1.784 0 1 CAAF biogenic Nc1nc(=O)n([C@@H]2CO[C@@H](CO)[C@H](O)C2)cc1F 40520206 JYTDXXFABIZOIK-ARDNSNSESA-N 259.237 -1.352 0 1 CAAF C[C@]1(/C=C\C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O 100777580 JISMAMQZHUQTJZ-BJTZKDDDSA-N 288.281 -1.773 0 1 CAAF O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@@H]2O)[C@@H]1O 238763765 HBIRURHHLFDSPS-NGIDVMRBSA-N 282.245 -4.119 0 1 CAAF CC(=O)OC[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356659868 WOXRFOGJAFXBAH-GSVPJAPCSA-N 296.272 -3.273 0 1 CAAF N[C@H](CSc1nc(C[C@H](N)C(=O)O)c[nH]1)C(=O)O 27735799 FCRXZCXRHDQWHP-NTSWFWBYSA-N 274.302 -1.132 0 1 CAAF OC[C@@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1 28473015 SEVCWNIQSBMQIX-KSTCHIGDSA-N 282.340 -1.636 0 1 CAAF CNc1cn([C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O 40651326 VOLNGEAGCNDJOZ-BUJSFMDZSA-N 271.273 -2.147 0 1 CAAF NC(=O)C[C@@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617689 CXTYHSFBRYPJED-RFZPGFLSSA-N 260.250 -2.976 0 1 CAAF endogenous,in-man CN(C)CC(=O)N[C@H]1C=C[C@@H](CC(=O)O)O[C@@H]1CO 95798355 HTSBEVWIOJXNCL-LPEHRKFASA-N 272.301 -1.177 0 1 CAAF CCC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238739120 WEQWTBXHHNXSHR-OVHRRVLLSA-N 250.291 -1.009 0 1 CAAF CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-] 3785885 JMYXIXZKQXMOFV-IQJOONFLSA-N 256.258 -1.315 0 1 CAAF Cc1cn([C@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O 26167623 GPMFEPCZMZRMRA-VGMNWLOBSA-N 256.258 -1.472 0 1 CAAF N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O 39811123 POTCZYQVVNXUIG-BQBZGAKWSA-N 287.272 -2.020 0 1 CAAF in-vitro O=C1c2cccnc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)N12 299835266 CUICHRZFNJIZLL-YVMHYEQRSA-N 298.320 -1.587 0 1 CAAF COc1c(C(N)=O)ccnc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 653858747 VGRXSWCABBIBPV-AAQQEJRNSA-N 284.268 -1.657 0 1 CAAF O=P(O)(O)C(O)(Cc1c[nH]cn1)P(=O)(O)O 3775244 QJYHEVLLGQDDSN-UHFFFAOYSA-N 272.090 -1.046 0 1 CAAF C[C@@H]1OC(=O)C=C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 6066832 KZOPXYPPFZYEHT-RKPZXMFYSA-N 290.268 -2.327 0 1 CAAF biogenic,in-vitro O=C(O)[C@](O)(CO)[C@H](O)[C@@H](O)COP(=O)(O)O 14491752 FCQQRWFREZXSMK-RPDRRWSUSA-N 276.134 -3.375 0 1 CAAF endogenous,in-man N[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O)CO 17215970 HDLCWWILKKWNET-OVLTXKMTSA-N 257.246 -2.495 0 1 CAAF COc1ncnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c12 87698024 CEKISLICEYWDTI-JGWOGQQGSA-N 280.284 -1.307 0 1 CAAF O=C(O)[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O 95098984 KCWGTTYNHQOGSJ-KNDBQHFLSA-N 286.236 -1.337 0 1 CAAF biogenic,in-vitro CC(=O)N[C@H]1[C@@H](O)C[C@@]2(C(=O)O)O[C@H]1[C@@H]([C@H](O)CO)O2 100202894 NCMJSVDTRDLWJE-YZVZMWDSSA-N 291.256 -2.826 0 1 CAAF in-vitro O=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 238736309 ZNJUCTKKTVZJPE-GRTISEMCSA-N 270.234 -5.295 0 1 CAAF OC[C@@H]1O[C@H](OCc2ccoc2)[C@@H](O)[C@@H](O)[C@@H]1O 15219980 SPFOGLIFWSAONR-SSRBZLIGSA-N 260.242 -1.404 0 1 CAAF endogenous,in-man O=C(O)c1ccc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 34065091 UMMJLAAYKZSARY-PEBGCTIMSA-N 271.225 -1.842 0 1 CAAF NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1O 49109280 IVBNVMOYMCYADY-JEMLMZEFSA-N 259.218 -2.701 0 1 CAAF NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 72175681 PZKYCVXHAFETAH-RWOPYEJCSA-N 258.252 -4.421 0 1 CAAF OC[C@@H]1O[C@@H](OCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O 85876581 PNRKIXSZTUCIJN-CKIKVBCHSA-N 286.280 -1.291 0 1 CAAF in-man Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](N)[C@@H]1O 169385157 ILDPUOKUEKVHIL-OHTRTQPWSA-N 266.261 -2.014 0 1 CAAF O=C1NC=C[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356455050 FHWQHJHJIXDREE-BEESJRNYSA-N 261.230 -3.185 0 1 CAAF Nc1c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O 3869417 XKQZIXVJVUPORE-ZMIZWQJLSA-N 276.249 -3.868 0 1 CAAF in-man,metabolite O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1 263638220 SPYSOSUFGSNSMY-ATFQUMLSSA-N 283.280 -1.784 0 1 CAAF OC[C@H](O)[C@H](O)[C@@H](O)Cn1nnc2c(O)nc(O)nc21 2356392812 QATKYKLSPHOJII-RVJQKOHUSA-N 287.232 -3.293 0 1 CAAF CO[C@@H]1O[C@H](O)C[C@]2(O)[C@H](O)C[C@](C)(OC(C)=O)[C@@]12O 2356774427 XBRNTTFVNNKQAM-NAFSEIKSSA-N 292.284 -1.754 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c(O)nnnc32)[C@@H](O)[C@H]1O 256693321 LSMBOEFDMAIXTM-GIMIYPNGSA-N 269.217 -2.462 0 3 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-] 95577530 GFFPFDZXIVTAHU-XVFCMESISA-N 259.218 -3.325 0 1 CAAF CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H]1O 584879811 QFVKRCNWCDNNRR-MVCUBJFGSA-N 278.257 -1.426 0 1 CAAF in-vitro C[C@@H]1CC2=CNC(=N)N(O)[C@@]23[C@H](O)C(=O)O[C@H]1[C@H]3O 2356398437 ZQOMHZNEQCTSOM-PTFLPILLSA-N 269.257 -1.475 0 1 CAAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 4475056 PLYRYAHDNXANEG-FHZUQPTBSA-N 294.271 -2.226 0 1 CAAF CC(=O)N[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 26508205 XPUSOYDHYAJKAR-GMTAPVOTSA-N 295.295 -1.204 0 1 CAAF NC1=NC(=O)[C@H]2[C@H](N=CN2COCCO)C(=O)N1 27422646 XDJSSMGASSOTLA-NTSWFWBYSA-N 255.234 -2.995 0 1 CAAF C[C@H](C(=O)O)C(C(=O)O)(P(=O)(O)O)P(=O)(O)O 29225203 XHOLUELOOKEFMH-UWTATZPHSA-N 292.073 -1.157 0 1 CAAF Nc1nc2c(ncn2/C=C2/C[C@@H]2[C@H](O)CO)c(=O)[nH]1 45506147 MEZVEUMQMDWVHL-KFYIEGHSSA-N 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OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2cocn2)n1 40943446 GXYOUTDQUGPHGF-IWSPIJDZSA-N 255.230 -1.188 0 1 CAAF O=c1[nH]cnc2c(CN3C[C@@H](O)[C@H](O)C3)c[nH]c12 87613268 VOSRCFZGJFQQNQ-HTQZYQBOSA-N 250.258 -1.211 0 1 CAAF C[C@H]1N[C@@H](Cc2c[nH]c3c(=O)[nH]cnc23)[C@@H](O)[C@H]1O 89470130 REZPSRXRFGMMDM-IMNMOLHSSA-N 264.285 -1.124 0 1 CAAF O=C(O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@@H](CP(=O)(O)O)C1 169366827 BKLICLLAHMTUPK-LKXGYXEUSA-N 270.174 -1.888 0 1 CAAF CCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14444622 HEBPYQNXDMDRKR-BIQNBCKYSA-N 294.300 -1.855 0 1 CAAF endogenous,in-man O=C(CO)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40527579 ODCQEGDEPOKATJ-LZXNEYLESA-N 251.235 -4.063 0 1 CAAF CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O 49020898 MKDWFLAEXPFVFW-NRUUMAPZSA-N 295.299 -1.130 0 1 CAAF OC[C@H](O)CO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O 85795322 JENUEQCXPPJTDV-XMUCANLBSA-N 254.235 -3.844 0 1 CAAF O=C(Nc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 218912978 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O=C(C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)Nc1ccccc1 103255097 VSDKDQLNPMLEFD-OMRXRXQOSA-N 297.307 -1.142 0 1 CAAF O=C(O)[C@H]1O[C@@H](O[C@H]2CCCC[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 238767453 YSQVRHWOIXJOLQ-KQINWYOZSA-N 292.284 -1.801 0 1 CAAF N[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(O)F)C(=O)O 263620343 DAZJIIGIBQQBAL-ATIIHCNCSA-N 297.235 -2.542 0 1 CAAF in-vitro O=c1nc(O)c(F)cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](F)[C@H]1O 299815087 BXHWKGLMPCAUQA-XSEHCYKFSA-N 294.210 -1.962 0 1 CAAF C[C@]1(OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356596746 QZBAZODTRUGOQS-IBISWUOJSA-N 274.162 -2.714 0 1 CAAF O=C(O)[C@H]1C[C@](O)([C@@]2(O)OC[C@@H](O)[C@H]2O)C(O)=N1 13373389 FLVJBXHFHKVHJN-WVANLWNPSA-N 263.202 -3.029 0 1 CAAF endogenous,in-man NC(=O)C[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O 14718428 HULCBRRKIWCSOF-UHNVWZDZSA-N 262.218 -1.777 0 1 CAAF Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 25995572 HYFGWXRYSFKMMQ-SKHQTKALSA-N 297.271 -2.297 0 1 CAAF O=C(CCO)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28120822 LAQKKQFWKYMOEJ-MTKMREKPSA-N 265.262 -3.673 0 1 CAAF O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O 30320729 JDTUMPKOJBQPKX-ZTYPAOSTSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro Nc1nc(O)nc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc12 48998765 PSVYQRITJZUBQC-UMMCILCDSA-N 284.232 -2.879 0 1 CAAF O=C1N[C@H](CO)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49114591 JUJHLFFBRZXSTL-XDQCBXAXSA-N 260.246 -2.675 0 1 CAAF O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](CP(=O)(O)O)O1 96142657 UOPYFOQOJAFFKM-XGVWYHLMSA-N 272.146 -2.552 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c(=O)[nH]c1=O 114548114 TWVURAUHOUMBBO-LUQPRHOASA-N 274.248 -1.176 0 1 CAAF COCc1cn(C[C@@H]2C[C@H](NC(C)=O)[C@@H](O)[C@H]2O)nn1 2356705745 BWOBGRRMMOHHAC-PDEGPIFNSA-N 284.316 -1.329 0 1 CAAF Nc1nc2n([C@@H]3C[C@@H](O)[C@@H](CO)O3)[nH]nc-2c(=O)n1 100582542 CUPWHDGDNDBXBF-WDCZJNDASA-N 268.233 -2.311 0 3 CAAF Nc1ccn([C@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 29238515 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CN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)[C@H]21 169319266 OBUOOCRWLIXFRJ-YXCNIWHNSA-N 296.283 -3.038 0 1 CAAF NS(=O)(=O)c1cccc2nc([C@H](O)[C@H](O)CO)[nH]c12 586891012 PYGQBIPKCXMNGY-HZGVNTEJSA-N 287.297 -1.403 0 1 CAAF N=C(NC=O)N[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O 2356320224 OKXISSDNJVDCJE-NRXMZTRTSA-N 285.149 -3.230 0 1 CAAF CN(O)NCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356815832 CVUJIOGWKMLEMD-OMKQZNDVSA-N 254.239 -3.414 0 1 CAAF N=C(NCCC[C@H](N)CNCCCN)N[N+](=O)[O-] 1662970 URNXGQJFPYGXFA-QMMMGPOBSA-N 261.330 -1.662 0 1 CAAF Nc1nc(=O)n([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl 29466248 GWPPUQWJIATROB-PXBUCIJWSA-N 275.692 -1.246 0 1 CAAF NC(=O)CC(NC(=O)[C@@H](N)Cc1cnc[nH]1)=C(O)O 100386759 RKIBATPZOOEGKQ-LURJTMIESA-N 269.261 -1.444 0 1 CAAF endogenous,in-vitro NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)[C@@H](N)C[C@@H]1N 169371641 KOJFGCIDGNSWAN-SOYHJAILSA-N 270.333 -2.112 0 1 CAAF NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1 196673398 XKFFWWWMHGXEPW-YUMQZZPRSA-N 282.300 -2.143 0 1 CAAF Cc1nc(-c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)no1 1857647628 GOINKTSVOLFEDZ-DAGMQNCNSA-N 283.244 -1.752 0 1 CAAF CC(=O)NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O 2356305540 MRFZBXUOTHZQNR-VWYCJHECSA-N 254.290 -1.236 0 1 CAAF CCCOC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O 28007456 SRZHYDDTUNHLDZ-BQBZGAKWSA-N 262.262 -1.781 0 1 CAAF NC(=O)c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N 102040459 QJVAIRVBURSSBY-IBNKKVAHSA-N 257.246 -2.219 0 1 CAAF CCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 169330485 QGWWOEMAPXTRMZ-PPJKGSGRSA-N 261.318 -1.101 0 1 CAAF N[C@@H](CC[PH](O)(O)C(=O)[C@H]1C[C@@H]1C(=O)O)C(=O)O 169723284 NUZBTPPUAKLPHI-ZLUOBGJFSA-N 281.201 -1.400 0 1 CAAF Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(=O)o1 230571426 SGVBQQQKSDCYTQ-DVYMNCLGSA-N 288.252 -1.873 0 1 CAAF NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 2356328852 JUCFNBKGLVDIFE-JDTVTDELSA-N 255.223 -5.371 0 1 CAAF C[C@H](O)[C@H](O)C1=N[C@H]2C(=O)N(C)C(=N)N[C@H]2N=C1 2356330707 UMUUWVPUJRLIRT-VXUIKNBNSA-N 253.262 -2.055 0 1 CAAF COc1ccc([C@]2(CO)O[C@H](CO)[C@@H](O)[C@H]2O)cc1 254046474 QUPNYQFCFRSKQP-LPWJVIDDSA-N 270.281 -1.004 0 3 CAAF Nc1nc(=O)c2nnn([C@H]3C=C(CO)[C@H](O)[C@@H]3O)c2[nH]1 17213331 IGDQMOZZKZNBKQ-JSKYLQRQSA-N 280.244 -2.708 0 1 CAAF Nc1cc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 26151137 JJXPEDPBLSOWRJ-YQRDOJIBSA-N 282.256 -2.082 0 1 CAAF N=C1N=CN[C@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O 58632388 VLNOZPDKHNKIIU-ZIKHVOFDSA-N 271.252 -1.950 0 1 CAAF in-vitro OC[C@H](O)[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H](O)[C@H](O)CO 95884303 JGMMIGGLIIRHFV-ZCHWIWGTSA-N 272.250 -5.503 0 1 CAAF CN(C)S(=O)(=O)N1N=Cc2ccccc2B1O 195297034 MPYBCPFIBJZKPK-UHFFFAOYSA-N 253.092 -1.170 0 1 CAAF N=c1[nH]c2nc([C@@H](O)[C@H](O)C(=O)O)nc-2c(Cl)[nH]1 586892429 SGAWFJVSJWNIHC-HRFVKAFMSA-N 273.636 -1.151 0 1 CAAF C[C@]1(CO)O[C@@H](n2ccnc(C(N)=O)c2=O)[C@H](O)[C@@H]1O 1857573895 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endogenous,in-man CC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O 2356638779 QIIZYFWCULOBMW-YTLHQDLWSA-N 274.162 -2.872 0 1 CAAF CN(C)CCNC(=O)C[C@@H]1O[C@H](CN)[C@H](O)[C@H]1O 2356830378 JHMDUDBKPFXLKC-OEIWMXHLSA-N 261.322 -2.498 0 1 CAAF Nc1ccn([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 29238528 ZWADNRHCNUZASH-HIORRCEOSA-N 257.246 -2.521 0 1 CAAF Nc1ncnc2c1[nH]c[n+]2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 138112529 OIRDTQYFTABQOQ-WDHZHIADSA-O 268.253 -2.561 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 261105084 HJBHQOGPBRJBPA-DGORSVRFSA-N 299.279 -1.827 0 1 CAAF O=CN[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 2356724944 DTECMJREVLJBIV-AVEBAXABSA-N 295.244 -4.262 0 1 CAAF COC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356770234 BUTZLFTTZINBLB-NMDIUMDBSA-N 280.273 -2.246 0 1 CAAF N[C@H](CC[S@@](=O)CCC(=O)NCC(=O)O)C(=O)O 27089254 UXDXOLUBBFNALE-DMWPKQFHSA-N 280.302 -1.872 0 1 CAAF CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356584422 DMALNKYCYUUBGC-QUIJIENNSA-N 250.291 -1.151 0 1 CAAF CCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2522535 RYIWDDCNJPSPRA-HHKYUTTNSA-N 250.291 -1.007 0 1 CAAF in-vivo Cc1cn([C@H]2C[C@H](O)C[C@@H](CO)O2)c(=O)[nH]c1=O 34084871 ZBOVVFPLKVQRII-HRDYMLBCSA-N 256.258 -1.124 0 1 CAAF Nc1[nH]cnc2c(C[C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)cnc1-2 100960189 BQJRXWFQKBTEAY-HJGGDWJDSA-N 279.300 -1.911 0 1 CAAF C[C@H](O)C[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356692936 QAHVAJIBDPNFCD-PSHIVXEYSA-N 266.290 -2.038 0 1 CAAF NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1NC=O 17259997 MWNOGKUSFKSGJC-UHTZMRCNSA-N 286.244 -2.838 0 1 CAAF NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1S 48998263 UAAHUTRMZCQRBF-OVBCRYSKSA-N 275.286 -2.118 0 1 CAAF CCCCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@H](C)O 96902555 LKALYQSHEGGNED-OYNCUSHFSA-N 290.316 -1.003 0 1 CAAF Cn1c(=O)c2nc(N3CCOCC3)cnc2n(C)c1=O 1634921 QEYMZRBNZLEBPJ-UHFFFAOYSA-N 277.284 -1.136 0 1 CAAF NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1S 5117700 UAAHUTRMZCQRBF-ZIYNGMLESA-N 275.286 -2.118 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 26829110 HJBHQOGPBRJBPA-LDMBFOFVSA-N 299.279 -1.827 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 58622383 ACZBWELNTOVRFG-DGORSVRFSA-N 283.280 -1.533 0 1 CAAF NCCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O 96921277 CLONXERNLVHQEN-VHSXEESVSA-N 282.348 -1.621 0 1 CAAF N=C(NC=O)N[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O 2356320226 OKXISSDNJVDCJE-TXICZTDVSA-N 285.149 -3.230 0 1 CAAF COCc1cn(C[C@@H]2C[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)nn1 2356705744 BWOBGRRMMOHHAC-OHBODLIOSA-N 284.316 -1.329 0 1 CAAF OC[C@H]1N=CNc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 5409859 IHCROVKYMVBOKC-FCZOJBMESA-N 284.272 -2.018 0 1 CAAF Nc1nncc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5594587 XSOKEAGOQSCHOO-DKIAZLNASA-N 266.257 -1.375 0 1 CAAF Nc1ncnc2c1nnn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O 5594772 MKYLDGSBJBSNFN-LPBLVHEISA-N 264.245 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O=S(=O)(C[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 26492519 YTJOYPDDYRXSBQ-IRCOFANPSA-N 287.337 -1.485 0 1 CAAF CO[C@H](C)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 32072245 ONYXQKMZSAFCCZ-XCWAXFADSA-N 286.284 -1.115 0 1 CAAF NCC(=O)N1CCC[C@@H](N2CCC[C@H]2C(N)=O)C1 84714431 MFVVVQAOMIXDCZ-ZJUUUORDSA-N 254.334 -1.114 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(=O)[C@H]1O 12503377 MIAZJCOESMXYNJ-XMRAEQSQSA-N 265.229 -1.772 0 1 CAAF in-vivo O=C(Nc1ccc(O)cc1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 26829114 HJBHQOGPBRJBPA-RNWYCLNJSA-N 299.279 -1.827 0 1 CAAF CC(=O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 28526515 VIAMJEXUIHSSEA-OYNCUSHFSA-N 269.257 -1.679 0 1 CAAF OC[C@@H]1C[C@H](n2nnc3c(O)ncnc32)[C@H](O)[C@@H]1O 253669461 FVCABSIYWQVSTI-MGVQOFIGSA-N 267.245 -1.798 0 1 CAAF NC(=O)c1ccc[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1 3870112 JLEBZPBDRKPWTD-DKIAZLNASA-O 255.250 -2.316 0 1 CAAF in-vitro O=c1cnn([C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 17253708 XZRDFSAXRHHVPX-YTLSDQODSA-N 275.217 -4.096 0 1 CAAF CS(=O)(=O)CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35070254 ICVBKYMZMHPYES-CBQIKETKSA-N 288.343 -2.478 0 1 CAAF C[C@@]1(O)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1(F)F 40423460 QFWOBNWZLGVKFO-VRRGKTLJSA-N 295.238 -1.832 0 1 CAAF OC[C@H](Cc1ccccc1)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40918961 HURIQYZBNKIWPP-NJVJYBDUSA-N 297.351 -1.339 0 1 CAAF Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@H]2O)cc1Cl 58513442 GWPPUQWJIATROB-GVYWOMJSSA-N 275.692 -1.246 0 1 CAAF CO[C@H]1OC[C@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 238760804 RBTWYUVVELVCEW-HLTCWRMASA-N 296.272 -3.465 0 1 CAAF COC[C@H](C(=O)N1CCN(C)CC1)N1C(=O)CCC1=O 1772653693 NRNSKBUOQRMLJM-SNVBAGLBSA-N 283.328 -1.076 0 1 CAAF C[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1 2356787246 UFZWDZHJFRAKDR-IGCDUFEOSA-N 276.285 -2.118 0 1 CAAF CC(=O)N[C@H]1[C@@H](O)C=C(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO 3870800 JINJZWSZQKHCIP-STCDKJGWSA-N 291.256 -3.067 0 1 CAAF COC(OC)[C@H]1OC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O 5923103 QHZOWDCTTDCNGN-CSMHCCOUSA-N 290.247 -1.405 0 1 CAAF C[C@@H](O)[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O 34039988 XNSKSTRGQIPTSE-QYNIQEEDSA-N 275.309 -2.473 0 1 CAAF endogenous,in-man C[S@@](=O)C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 85808299 MQEBEBZYRKXMDL-JIEPEINISA-N 280.302 -1.874 0 1 CAAF endogenous,in-man C[C@H](O)[C@H](NC(=O)[C@H]1CC[C@](O)(CN)C(=O)N1)C(=O)O 2356691180 ZVGWGRIWDBHNIQ-UWVKOVSDSA-N 289.288 -3.095 0 1 CAAF O=C(O)[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(=O)(O)O 3869563 BDUIIKXSXFDPEC-KUCRYNDESA-N 274.118 -3.168 0 1 CAAF in-vitro,metabolite OC[C@@]1(O)C[C@H](NCC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O 25993017 DOBDJEXJWANLPV-PEDHHIEDSA-N 289.372 -1.265 0 1 CAAF N[C@@H](CC[S@](=O)CCC(=O)NCC(=O)O)C(=O)O 27089261 UXDXOLUBBFNALE-AHGSNSTDSA-N 280.302 -1.872 0 1 CAAF CC[C@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 29208079 BRDRDHLRXMUELT-ONUNSANNSA-N 295.299 -1.200 0 1 CAAF CCc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 49785319 NDGQOOYTRATMTN-UUOKUNOPSA-N 256.258 -1.262 0 1 CAAF COP(=O)(N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC 53683867 LJBUJRWZZYUNKX-RLMOJYMMSA-N 287.205 -2.223 0 1 CAAF in-vivo CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 145575771 SMBXNCWYGRMWEJ-VFZPANTDSA-N 296.272 -3.273 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169305848 HJBHQOGPBRJBPA-JCIQBVFBSA-N 299.279 -1.827 0 1 CAAF N=C(N)N(CCC[C@H](N)C(=O)O)[C@@H](CC(=O)O)C(=O)O 238777592 FKQURHFEKDZPNG-WDSKDSINSA-N 290.276 -1.698 0 1 CAAF O=C(O[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O)c1ccccc1 2356538105 RIDPBVGJGNVNFX-OQEOFVATSA-N 284.264 -1.357 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2C=CC[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356745437 ZPAFIFVYEFXGJM-SVXPYECESA-N 292.284 -3.147 0 1 CAAF COc1ccc(S(=O)(=O)NNC(=N)N)cc1N 13808166 WZZPNBHVHRTODZ-UHFFFAOYSA-N 259.291 -1.046 0 1 CAAF Nc1ncnn2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)ccc12 17249134 IGZFWIAREXANMY-JXUBOQSCSA-N 266.257 -1.535 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)[C@@H](O)[C@@H]1O 26674681 YOOVTUPUBVHMPG-RLMXTEIXSA-N 284.272 -2.018 0 1 CAAF Cc1nc(N)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 103249518 CFJHNYOZMFZPFA-MFYTUXHUSA-N 280.284 -1.067 0 1 CAAF C[C@@H]1[C@H](O)C[C@]2(O)[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@@]12C(=O)O3 200537404 WTRBOVBRHQDLNX-MAYHVDQKSA-N 298.291 -1.272 0 1 CAAF O=[N+]([O-])c1cncn1CS(=O)(=O)NCCO 215355583 UZRHFTVPUDRIPL-UHFFFAOYSA-N 250.236 -1.340 0 1 CAAF OC[C@H](O)[C@@H](O)c1nc2c(O)nc(S)nc2[nH]1 586893727 ZCVBLBFUOCGXDK-ZAFYKAAXSA-N 258.259 -1.266 0 1 CAAF O=C(C[C@@H]1C=CCC1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 1772638333 PLEXHRNSMSSUEP-TUFGJSMTSA-N 270.329 -1.487 0 1 CAAF O=C(O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC=C1 2356832246 JTZXSLWPWKWOFC-UTINFBMNSA-N 257.242 -1.734 0 1 CAAF Nc1nc(=O)c2nnn([C@@H]3C[C@H](O)[C@@H](CO)C3)c2[nH]1 17003469 QZEBBLPKTJDLQQ-SRQIZXRXSA-N 266.261 -1.599 0 1 CAAF Nc1nncc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17196542 XSOKEAGOQSCHOO-REIXXSIJSA-N 266.257 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endogenous,in-man O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl 25996163 BFTAOWMUSQIOQZ-MNCSTQPFSA-N 294.716 -1.482 0 1 CAAF Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)o1 31302412 PWVUOVPUCZNICU-YTKLMKCDSA-N 284.228 -2.422 0 1 CAAF in-vitro CNc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 49785260 SLEHROROQDYRAW-CRKDRTNXSA-N 297.271 -2.227 0 1 CAAF O=C1N[C@@H](O)CCN1[C@H]1O[C@H](CO)[C@@H](O)C1(F)F 169699798 VUDZSIYXZUYWSC-UCROKIRRSA-N 268.216 -1.567 0 1 CAAF Nc1ncnc2c1ncn2[C@@]12COC[C@@H](O1)[C@@H](O)[C@H]2O 2356456628 LPXRMCWDTJBHGW-FCKMSMMTSA-N 279.256 -1.788 0 1 CAAF O=C1O[C@H]([C@H](O)C[C@@H](O)C(O)O)CN2C(=O)CC[C@H]12 2356616849 ILQOASSPNGAIBC-XUTVFYLZSA-N 275.257 -2.675 0 1 CAAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@H](O)CN1 2356712880 QSPWYGGTCUYMRY-CIQUZCHMSA-N 289.332 -2.377 0 1 CAAF COc1nc(O)c2nc([C@@H](O)[C@H](O)CO)cnc2n1 1654337 AAOZUWHSFXUIFV-IYSWYEEDSA-N 268.229 -1.479 0 1 CAAF CC(=O)N[C@H]1[C@@H](N)C=C(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO 3590792 NKENBBIXEGPQLS-STCDKJGWSA-N 290.272 -3.100 0 1 CAAF CCOc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 31871255 RWJGXFUGIXPYLD-ZQARSLAVSA-N 272.257 -1.424 0 1 CAAF COC(=O)N[C@]1(C(N)=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 40690358 ZQTAMPRAONLFQI-ACMZXCNDSA-N 280.233 -4.002 0 1 CAAF O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)[C@@H]1Cc2ccccc21 1772614094 DERQZGPHSPMIDE-ITGHMWBKSA-N 292.335 -1.503 0 1 CAAF OC[C@H](O)[C@@H]1O[C@H](c2ccco2)O[C@H](CO)[C@@H]1O 105076504 YZNXOCVTNIERFC-RPQMDJCFSA-N 260.242 -1.231 0 3 CAAF O=c1[nH]c(=O)n([C@H]2S[C@H](O)[C@@H](O)[C@@H]2O)cc1F 28763315 AROJDDVCKGNWSS-KNOQVVGMSA-N 264.234 -2.039 0 1 CAAF OC[C@H]1O[C@@H](n2cc(-c3ccccn3)nn2)[C@H](O)[C@@H]1O 28962332 VCZMSGJDWISHDQ-DDHJBXDOSA-N 278.268 -1.048 0 1 CAAF Nc1nc2[c-](c(=O)n1)N[C@H]([C@@H](O)[C@@H](O)CO)[C@H](O)N2O 100205149 KZVMFQIWKNDMFF-UYRXWWQYSA-N 288.240 -3.840 0 1 CAAF in-vitro O=C(Nc1ccc(O)cc1)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 261105085 HJBHQOGPBRJBPA-IIRVCBMXSA-N 299.279 -1.827 0 1 CAAF C[C@@H](O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 12405883 DJUZHNZMVHIRPJ-RYIOEUIJSA-N 281.272 -1.592 0 1 CAAF OC[C@]1(O)C[C@H](N[C@@H]2CCCC[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 25994517 STUARDXZEPMAOG-ZOZTVKOESA-N 291.344 -2.542 0 1 CAAF Nc1nc2c(ncn2CO[C@@H](CO)[C@@H](O)CF)c(=O)[nH]1 27743404 YAWOFNGSOXUNHN-WDSKDSINSA-N 287.251 -1.633 0 1 CAAF COC(=O)CCNS(=O)(=O)NCCC(=O)OC 40893651 SFKRCTGZUXRSOV-UHFFFAOYSA-N 268.291 -1.463 0 1 CAAF O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)[C@H]2O)c(=O)[nH]1 49071942 QGWLQEMDCINRKW-DFPOFIQKSA-N 276.220 -2.514 0 1 CAAF N=c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nccc(O)c12 195327127 KGTKBMUJIXHQHA-QRKAXHLRSA-N 294.267 -1.772 0 1 CAAF NCC(=O)NC[P@@](=O)(O)CCC(=O)NCC(=O)O 263621084 UENGEQFXYOYUEI-UHFFFAOYSA-N 281.205 -2.120 0 1 CAAF in-vitro CC[C@@H](O)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356321034 IQAYAOLLEWADRD-ZSOJELSESA-N 280.317 -1.646 0 1 CAAF O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O1 2356582367 GPIJMIWHLZJMMT-MWIBHQJTSA-N 294.256 -3.521 0 1 CAAF O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)cc1F 6523970 LCGLRLKIEIEMRM-VPLCAKHXSA-N 282.174 -1.438 0 1 CAAF C[S@](=O)C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261377 MQEBEBZYRKXMDL-QMTARQSYSA-N 280.302 -1.874 0 1 CAAF endogenous,in-man O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccncc1 26982783 HPDBUIQSYRRMCD-DZEUPHNYSA-N 298.251 -2.296 0 1 CAAF O=P(O)(O)CC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O 28761142 SPMGFBFPGVDAAD-MVWKSXLKSA-N 258.163 -3.402 0 1 CAAF CNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O 48998356 BLPCCSSZBHDYBS-HEZDBXPZSA-N 295.255 -1.428 0 1 CAAF CC(=O)OC[C@H](CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 95564970 WOXRFOGJAFXBAH-OJHQEIPXSA-N 296.272 -3.273 0 1 CAAF CC1=N[C@H]2[C@@H](O[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H]2O)S1 169687699 GLXSKTZUAPWYLM-VEIUFWFVSA-N 285.299 -1.256 0 1 CAAF CO[C@H]([C@@H](O)COC(C)=O)[C@H](OC)[C@H](CO)OC(C)=O 238731773 DUNNNAHMOCGXKR-NNYUYHANSA-N 294.300 -1.136 0 1 CAAF Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 4822293 KBHMEHLJSZMEMI-JXZMSUHUSA-N 267.245 -1.911 0 1 CAAF in-vitro,metabolite O=c1[nH]cnc2c1ncn2[C@@H]1S[C@@H](CO)[C@@H](O)[C@@H]1O 17258471 HJYJLNGDBFAKPJ-PERBPWGJSA-N 284.297 -1.552 0 1 CAAF C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O 33815808 JNUWVIUFGREERU-WOPPDYDQSA-N 259.237 -1.149 0 1 CAAF C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 40439714 XNSKSTRGQIPTSE-VQVTYTSYSA-N 275.309 -2.473 0 1 CAAF endogenous,in-vitro Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1O 95884319 SUSHDSMGFVANCQ-QNWJLWSRSA-N 286.280 -1.121 0 1 CAAF NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H]1O 144215048 CBYMMQQFLSFSMF-FPJCOBNTSA-N 261.234 -3.073 0 1 CAAF in-vitro C[C@](O)(CO)[C@H](O)CO[P@@](=O)(O)CP(=O)(O)O 169322518 CFQBAOOBHXBSGF-RITPCOANSA-N 294.133 -1.572 0 1 CAAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)O2 587405579 XOVVHGPVSKDWSC-UMSGYPCISA-N 297.307 -1.014 0 1 CAAF Cc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 1320006 FIGBCBGMUIGJBD-YXYNTAJPSA-N 266.257 -1.254 0 1 CAAF C[C@@H]1O[C@](CO)(n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 5551675 KFCSMTRZGREXSN-RYVZHVEOSA-N 281.272 -1.806 0 1 CAAF NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 14951294 GVSGUDGNTHCZHI-KMPDEGCQSA-N 266.261 -2.014 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 25995578 HYFGWXRYSFKMMQ-LENIQADQSA-N 297.271 -2.297 0 1 CAAF COC(=O)[C@H](CO)NCCN[C@@H](CO)C(=O)OC 29399930 LVZPKMSAJUEDDV-YUMQZZPRSA-N 264.278 -2.767 0 1 CAAF NC[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O 33494019 ZUOJXVJGDQGXDX-RRKCRQDMSA-N 261.665 -1.203 0 1 CAAF O=c1nc(CO)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 40609300 SIEQTVWBEREBRM-KDXUFGMBSA-N 258.230 -2.653 0 1 CAAF NC1=N[C@@H](CCCO)N(CCCO)[C@@H]2NC=N[C@@H]12 139991551 IUUBODMNDCMSEU-YWVKMMECSA-N 255.322 -1.534 0 1 CAAF C[C@@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC(=O)O1 2356515366 MGRDPWLWGQMMGX-LMJIQULTSA-N 292.284 -2.103 0 1 CAAF O=C1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)O1 2356582365 GPIJMIWHLZJMMT-CZAMGELISA-N 294.256 -3.521 0 1 CAAF O=C(O)[C@@H](O)CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356699268 MBXBJVLZAFBKPT-LMZCWSDNSA-N 296.272 -2.971 0 1 CAAF CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)C(=O)O[C@@H]12 57495 ZOZKYEHVNDEUCO-XUTVFYLZSA-N 258.182 -1.299 0 1 CAAF Nc1ncnc2nn(CCOCP(=O)(O)O)nc12 5941480 QMENNWTZZUDWCZ-UHFFFAOYSA-N 274.177 -1.045 0 1 CAAF Cc1cn([C@@H]2C=C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 22078661 AXCKFTWYNHFPOT-YIZRAAEISA-N 254.242 -1.348 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 26831422 HJBHQOGPBRJBPA-OSUNSFLBSA-N 299.279 -1.827 0 1 CAAF Cc1cn([C@H]2C[C@@H](n3ccnn3)[C@@H](CO)O2)c(=O)[nH]c1=O 27998568 CPWUCLYZTKEZPT-OPRDCNLKSA-N 293.283 -1.042 0 1 CAAF O=C(NC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 28119079 LFOASNAQEMQCAC-SYLRKERUSA-N 297.307 -1.741 0 1 CAAF CNc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl 49785393 FAFSLFRWXBEMGY-VPCXQMTMSA-N 291.691 -1.450 0 1 CAAF CC(=O)N[C@H]1[C@@H](NC(=O)CN)O[C@@H](CO)[C@@H](O)[C@H]1O 89456401 DTVYZCLKXLKNRH-ZHPGDHFHSA-N 277.277 -3.995 0 1 CAAF NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1O 144215261 CBYMMQQFLSFSMF-JDSYOCTRSA-N 261.234 -3.073 0 1 CAAF in-vitro O=C1CN(C[C@@H]2N[C@@H]3CCCC[C@@H]3NC2=O)CCN1 618013112 IENKSNLTJLQXNK-VWYCJHECSA-N 266.345 -1.183 0 1 CAAF NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO 1772581149 LKCGCOWKCBGIJU-OSUNSFLBSA-N 262.350 -1.832 0 1 CAAF C[C@@H](O)[C@@H](O)c1cnc2c(n1)c(O)nc(=O)n2C 2356799237 UEPKVWYHHTXGLG-CLZZGJSISA-N 252.230 -1.157 0 1 CAAF Nc1nc(N=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13494226 RIAJKIRSFJZWEJ-UUOKFMHZSA-N 296.243 -1.582 0 1 CAAF Nc1ncnc2c1c(=O)ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 34031655 KWESCYLKRQKBTN-WOUKDFQISA-N 294.267 -2.015 0 1 CAAF 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C[C@H](O)[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13380240 ZLXYJEYKAQYNPV-GAXMPIDCSA-N 252.263 -2.428 0 1 CAAF in-man Nc1nc2c(ccn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1 13609722 OOXYYRJQIYFARP-WVBSTYLSSA-N 266.257 -1.053 0 1 CAAF NC(=O)CN1CCCC[C@@H](NC(=O)[C@@H]2CCCN2)C1=O 13651518 KSLHKSDJLTXMJI-VHSXEESVSA-N 282.344 -1.279 0 1 CAAF OC[C@@]1(O)C[C@H](N[C@H]2CCCC[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 25992867 STUARDXZEPMAOG-APMXTCLBSA-N 291.344 -2.542 0 1 CAAF Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)[C@@H](O)C3)c2n1 27897998 MEUPTMSSUCZTFT-VQVTYTSYSA-N 280.288 -1.326 0 1 CAAF CCCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O 28000056 OAXLSXDYFAZOMA-FJXKBIBVSA-N 276.289 -1.393 0 1 CAAF C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O 33815809 VEIPDPYFJUUBOQ-WOPPDYDQSA-N 260.221 -1.438 0 1 CAAF C[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356430328 JDLYDROUPZGPCA-IJCMWECSSA-N 282.245 -3.362 0 1 CAAF N[C@H](CC[C@@]1(O)CNC1=O)C(=O)N[C@@H](CO)C(=O)O 2356648955 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CC(=O)c1occc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14412806 RRYYNIJTMYUJDC-OMHSBUABSA-N 288.252 -1.339 0 1 CAAF endogenous,in-man O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@@H]1O 17417988 WJJOLBUDGLOYDT-HIORRCEOSA-N 266.257 -1.605 0 1 CAAF O=S(=O)(C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 26492521 YTJOYPDDYRXSBQ-DDHJBXDOSA-N 287.337 -1.485 0 1 CAAF N[C@H]1C[C@@H](N)[C@@H](C(=O)NCCCN2CCCC2=O)C[C@@H]1O 27077283 AGTSIBCOONKRQR-USZNOCQGSA-N 298.387 -1.459 0 1 CAAF O=c1ccn(Cc2cn(CP(=O)(O)O)nn2)c(=O)[nH]1 64539464 AKEPXLRBNYCFRC-UHFFFAOYSA-N 287.172 -1.688 0 1 CAAF O=C(CCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 253638499 RVKXRPPXPZEAMZ-JEPNRXRBSA-N 293.316 -2.892 0 1 CAAF CC(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@H](O)[C@@H]1O 2356293813 KLOHJYRNACFGGJ-FOUMNBMASA-N 297.359 -1.414 0 1 CAAF CN(C)[C@@H]1CO[C@@H](CNC(=O)N2CCOCC2)[C@H]1O 2356308654 MATANJJGRBRCST-VWYCJHECSA-N 273.333 -1.282 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c(NO)ccnc32)[C@@H](O)[C@@H]1O 34633630 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O=C(Nc1ccc(O)cc1)[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 169319357 IRBBSQARQQUBHL-GBVMLCMLSA-N 285.252 -1.869 0 1 CAAF O=c1ccc(O)nn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356748636 MTDDCSAIAGUEFP-KXXBWZMNSA-N 274.229 -3.079 0 1 CAAF Cc1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)[nH]c1=O 5503693 PERXHQJPMWDAFE-FIJBBSBCSA-N 291.235 -2.810 0 1 CAAF Nc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1 5973881 RPOZHVNFVHXOBE-MGUDNFKCSA-N 282.256 -2.082 0 1 CAAF NC(=O)CN1CCC[C@@H](NC(=O)[C@@H]2CCCN2)C1=O 13651517 VZZGGYTUTZZJSZ-DTWKUNHWSA-N 268.317 -1.669 0 1 CAAF CCc1cn([C@@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O 27896557 WGRRDZMSVSAQIH-GUBZILKMSA-N 270.285 -1.218 0 1 CAAF C[C@]1(O)C[C@@H]2[C@@H](O)N=C(N)N[C@]23[C@H](O)C(=O)O[C@H]1[C@H]3O 136392126 BYZDMEGVRYTGTF-IWVBRRTNSA-N 287.272 -3.620 0 1 CAAF C[C@@H]1CC(=O)N(CN2CCN(CCO)CC2)C1=O 1772594199 NOVBPSWYZHAFLP-SNVBAGLBSA-N 255.318 -1.051 0 1 CAAF O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F 13863726 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NCCCC[C@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 13514841 MEFNTMKESSGLSP-YUMQZZPRSA-N 274.321 -1.722 0 1 CAAF endogenous,in-man Nc1nc(=O)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c2[nH]1 14418808 ROPTVRLUGSPXNH-WHCVYDFISA-N 282.260 -2.720 0 1 CAAF CCC(=O)OC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OC 27654965 OYACURKHMQMOPH-RNFRBKRXSA-N 290.272 -1.601 0 1 CAAF Cc1cn([C@H]2C=C[C@](CO)(C(N)=O)S2)c(=O)[nH]c1=O 35080406 BTDVWZJAUDDPMZ-HQJQHLMTSA-N 283.309 -1.137 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40670067 ACZBWELNTOVRFG-KQSJRHEJSA-N 283.280 -1.533 0 1 CAAF C[C@@H](O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 169318065 DJUZHNZMVHIRPJ-STKRCZIRSA-N 281.272 -1.592 0 1 CAAF COC[C@@H]1C[C@H](NC(=O)c2cncnc2)[C@H](O)[C@H]1O 2356564918 ISOABEXLNVDJCU-ASXGKARISA-N 267.285 -1.037 0 1 CAAF O=c1oc2ccccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356653768 KEFOTZFJKRFDOP-CSYMLDBXSA-N 297.263 -1.433 0 1 CAAF CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H]1OC 64633944 KZTCNRPXUUBLRS-TVNFTVLESA-N 272.275 -1.059 0 1 CAAF in-vitro C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257781297 ZLXYJEYKAQYNPV-HESAQLHCSA-N 252.263 -2.428 0 1 CAAF endogenous,in-man NC(=O)C1=CC=CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C1 2356819617 FDFGNPCJMCLJQU-PKIKSRDPSA-N 256.258 -2.334 0 1 CAAF Nc1nc(=O)c(O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N)[nH]1 14964394 VSPBJCAGAJBGKS-AYBMSKHRSA-N 274.233 -3.248 0 1 CAAF endogenous,in-man Nc1ncnc2c1ncn2N1C[C@H](CO)[C@@H]1CO 26382740 SSWJNEJQCNDZTO-RQJHMYQMSA-N 250.262 -1.671 0 1 CAAF O=c1ccn(C[C@@H]2CO[C@H](P(=O)(O)O)O2)c(=O)[nH]1 27107344 BKOAXCQBXKXSHO-XRGYYRRGSA-N 278.157 -1.587 0 1 CAAF O=C(O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1F 64754817 KSUIKNBQJWNZMW-AWLRDIFTSA-N 288.199 -3.090 0 1 CAAF in-vitro NC(=O)CCC(NC(=O)[C@H](N)Cc1cnc[nH]1)=C(O)O 100386769 WQHSKNJIRMTCEP-SSDOTTSWSA-N 283.288 -1.054 0 1 CAAF endogenous,in-vitro O=c1nc(O)cnn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](F)[C@H]1O 254111106 AZHFVWNFBZUDHA-YTLSDQODSA-N 277.208 -2.707 0 1 CAAF Nc1ncnc2[nH]c(CNCCNCC(=O)O)nc12 587229536 YKJRCMOZGZTTOO-UHFFFAOYSA-N 265.277 -1.301 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccno1 3600174 KPQSIUAPOSYYJU-JEZHCXPESA-N 295.251 -1.168 0 1 CAAF O=P(O)(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13515086 WJEZSLBGCUKRIK-ZFYZTMLRSA-N 274.162 -3.062 0 1 CAAF in-vitro,metabolite Nc1nc(N)c2nc(CN(CCO)CCO)nnc2n1 13537684 PMYHXDFLIQEHLP-UHFFFAOYSA-N 280.292 -2.234 0 1 CAAF COC(=O)[C@@H](N)CS[C@H]1CC(=O)N(CC(=O)O)C1=O 14961446 DBPQDRPGWNZYPS-WDSKDSINSA-N 290.297 -1.568 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)C1(O)O 29482174 ZLNIRAJJWGCIFS-YTQLPXDHSA-N 297.271 -3.026 0 1 CAAF CNc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 48998086 PQBIFDCMPRDXPZ-RPKMEZRRSA-N 297.271 -2.227 0 1 CAAF O=C(O)C[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356460961 QLPGRPVCESANSH-URRBIDCSSA-N 282.245 -3.362 0 1 CAAF NCC(=O)N[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O 1575898 OBQMLSFOUZUIOB-DOAVWBMOSA-N 286.177 -3.383 0 1 CAAF in-vivo O=P(O)(O)C(O)([C@H]1CCCNC1)P(=O)(O)O 3776912 DFKITBAGOKFHHX-YFKPBYRVSA-N 275.134 -1.013 0 1 CAAF Nc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 4534104 YBTWWWIJBCCYNR-SKHQTKALSA-N 259.218 -3.270 0 1 CAAF CC(=O)N[C@@H]1[C@H](O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1NC(C)=O 14964293 SOXOUCOZZYMXPU-WASRKXDBSA-N 276.245 -2.842 0 1 CAAF OC[C@@H]1O[C@@H](n2cnc3c(NO)ccnc32)[C@H](O)[C@@H]1O 34633629 OMVJORAYQIJNSS-YXYNTAJPSA-N 282.256 -1.156 0 1 CAAF NCCCC[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O 50027391 JPNRPAJITHRXRH-RNFRBKRXSA-N 260.294 -2.113 0 1 CAAF endogenous,in-man CC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 56871067 QIIZYFWCULOBMW-UCROKIRRSA-N 274.162 -2.872 0 1 CAAF in-vitro Cc1cn(C[C@H](O)COP(=O)(O)O)c(=O)[nH]c1=O 58649877 WWYWEFRSGDVKHI-LURJTMIESA-N 280.173 -1.685 0 1 CAAF in-vitro Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(CF)[C@H]1O 96900622 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O=C(O[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 13376325 RIDPBVGJGNVNFX-KSLZLVKMSA-N 284.264 -1.357 0 1 CAAF in-man O=C1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CO1 13460976 MQEPWBMWFIVRPS-ISAJRYSQSA-N 264.230 -2.882 0 1 CAAF in-man O=C1CN([C@H]2C[C@@H]2N2CC(=O)NC(=O)C2)CC(=O)N1 19364583 CJRYCXUDTLRXOJ-BQBZGAKWSA-N 266.257 -2.956 0 1 CAAF Nc1nc2c(ncn2[C@H]2[C@@H](CO)[C@@H](CO)[C@H]2F)c(=O)[nH]1 28224518 NHBXIKXUPZPSNZ-FUYZFFOTSA-N 283.263 -1.188 0 1 CAAF COP(=O)(CC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)OC 28761148 VJGSLDBESSGXKA-JPVZBJKMSA-N 286.217 -2.093 0 1 CAAF O=C1NC=N[C@@H]2C(CN3C[C@H](O)[C@@H](CO)C3)=CN[C@@H]12 103539077 WFVGWLHAOKEIOJ-LMLFDSFASA-N 266.301 -2.346 0 1 CAAF in-vivo CON(C)C1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 167397516 BUCHDZBXJVRZRH-LHCONQACSA-N 278.330 -1.222 0 1 CAAF O=C(O)C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 238736197 QLPGRPVCESANSH-FDRDZUOCSA-N 282.245 -3.362 0 1 CAAF N=C(/C=C1/N=C2N=C(N)NC(=O)[C@H]2NC1=O)C(=O)O 238778836 XOFZXRMASXKGBM-TYSQHQTISA-N 264.201 -2.684 0 1 CAAF O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@H]1[C@@H](O)CO 263620592 JDFMKMOMBHLESC-QQABCQGCSA-N 290.161 -3.744 0 1 CAAF in-vitro O=C(C[C@H]1C=CCC1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 1772638336 PLEXHRNSMSSUEP-TXDRYBTRSA-N 270.329 -1.487 0 1 CAAF C[C@]1(CO)O[C@@H](n2ccnc(N)c2=O)[C@H](O)[C@@H]1O 1857557544 ULALADHJGRNGAT-MLTZYSBQSA-N 257.246 -2.173 0 1 CAAF Oc1nnc(S[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(O)n1 2356729997 ZFFWXRUJXNIWHI-SXNTWLGOSA-N 277.258 -2.186 0 1 CAAF NC[C@@H]1O[C@H](CC(=O)NCc2cccnc2)[C@H](O)[C@H]1O 2356826915 HLNPTENLHIKBRQ-URBCHYCLSA-N 281.312 -1.464 0 1 CAAF O=c1cc2n(c(=O)[nH]1)[C@H]1O[C@@H]([C@H]2CCO)[C@@H](O)[C@@H]1O 17196522 PWMCYEQTMFUEHJ-BISAVSQWSA-N 270.241 -2.365 0 1 CAAF NS(=O)(=O)C1=NN2C(=NC(O)=NS2(=O)=O)S1 26173621 AQCODQBGMBPTLV-UHFFFAOYSA-N 285.288 -1.877 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NO 27558610 MHNRPYUNZWWYQV-QYYRPYCUSA-N 282.260 -1.994 0 1 CAAF COC(=N)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 49000105 NQLCRNIYNCQQET-JEMLMZEFSA-N 258.234 -2.139 0 1 CAAF NC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O 49052407 CFRPQDDBSNZLHF-UAKXSSHOSA-N 261.209 -2.746 0 1 CAAF CCOC(=O)Cn1nnc2c(C(N)=O)ncn2c1=O 135836652 IASWBDSBYRQQTF-UHFFFAOYSA-N 266.217 -2.052 0 1 CAAF COC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O 261159845 QQBMUXYOGUWFAJ-BLMCLJNJSA-N 279.300 -1.079 0 1 CAAF COC(=O)[C@@H]1O[C@H](O)[C@H](OC)[C@H](O)[C@@H]1NC(C)=O 2356490703 SAROCHBDQRBOOZ-XWMFUOCPSA-N 263.246 -2.243 0 1 CAAF CC[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)NCC(=O)O 2356648563 HVVLQPOCRDLFGA-RNFRBKRXSA-N 289.288 -1.726 0 1 CAAF O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 3869258 PJWIPEXIFFQAQZ-UYFOZJQFSA-N 288.145 -2.778 0 1 CAAF in-vitro,metabolite COC(=O)C1=C[C@H]2C(=O)O[C@H]1[C@H]1C(=O)NC(=O)[C@H]12 102977579 ZJMMDPXNFQBWNT-RAZZTCBWSA-N 251.194 -1.470 0 1 CAAF O=[S@]1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=C1 169726907 NMSAOXDWOOZDRV-AIDWERKKSA-N 263.271 -1.682 0 1 CAAF O=[S@@]1C=CN([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(O)=C1 169726908 NMSAOXDWOOZDRV-FRBBMTSHSA-N 263.271 -1.682 0 1 CAAF O=[S@](C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 253633191 FFOKAWCUGNRSCI-BFPBEJNQSA-N 271.338 -1.151 0 1 CAAF Nc1ncnc2c1ncn2C1=C[C@@H](CO)[C@H](O)[C@@H]1O 299819137 CXOXDCKVIMMEHC-WLGLDCGKSA-N 263.257 -1.407 0 1 CAAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O1 2356310881 SBEKEORBVOCPDS-XVPYXCLNSA-N 274.317 -1.616 0 1 CAAF O=C(OC[C@]1(O)CO[C@H](O)[C@H]1O)c1ccc(O)cc1 2356412253 LMFBKNNLBAHSRT-USWWRNFRSA-N 270.237 -1.010 0 1 CAAF CC(=O)N[C@H]1[C@@H]2O[C@@](C(=O)O)(C[C@H]1O)O[C@@H]2[C@@H](O)CO 2356590416 NCMJSVDTRDLWJE-HHMWSCPNSA-N 291.256 -2.826 0 1 CAAF O=C(O)C[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356673972 XBHPIDRJPMHODV-BOERLOQPSA-N 282.245 -3.362 0 1 CAAF Cc1cn([C@H]2C[C@H](O)[C@@H](CN(C)CCO)O2)c(=O)[nH]c1=O 3842437 FWYNPYUVXGJIAJ-HBNTYKKESA-N 299.327 -1.582 0 1 CAAF Nc1nncc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 27216601 XSOKEAGOQSCHOO-UYAYMFIHSA-N 266.257 -1.375 0 1 CAAF CC(=N)NCCS(=O)(=O)CC[C@@H](N)C(=O)O 27657297 PYEUMXNYKBZUOL-SSDOTTSWSA-N 251.308 -1.210 0 1 CAAF CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](n2ccnn2)[C@H]1O 40527419 KLLPVCKVZQDQTB-XDQCBXAXSA-N 261.303 -1.379 0 1 CAAF OC[C@H]1O[C@H](CN[C@@H]2c3ccccc3C[C@@H]2O)[C@@H](O)[C@@H]1O 40977248 ZAXLUVPCBVBLFB-CMBQYIQPSA-N 295.335 -1.284 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)C[C@@H](N)C(=O)O)C(=O)O 50027289 QCGCETFHYOEVAI-PHDIDXHHSA-N 289.292 -2.379 0 1 CAAF endogenous,in-vitro Nc1ncnc2c1ncn2[C@@]12COC[C@@H](O1)[C@H](O)[C@@H]2O 2356456630 LPXRMCWDTJBHGW-PUZBXXCTSA-N 279.256 -1.788 0 1 CAAF COC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1 95600817 HZKYCMYTTRSYQY-HBNTYKKESA-N 286.328 -1.088 0 3 CAAF CC[C@@H](C)NC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@@H]21 13151288 LUBLJNNKQRFOKK-LPBLVHEISA-N 255.278 -1.109 0 1 CAAF CC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 13560599 QOFRFCMQEIQJSI-YUTYNTIBSA-N 295.299 -1.200 0 1 CAAF CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)O)O[C@H]1[C@@H](O)[C@H](O)CO 13802906 BSRIIAAKUJTNQY-XVYGMDRTSA-N 292.288 -3.874 0 1 CAAF C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)cc32)[C@H](O)[C@@H]1O 33494612 DTVXDZGBFPFHRX-KJZZYSIUSA-N 266.257 -1.054 0 1 CAAF CCC[C@H]1OC(=O)C2=C([C@H](O)[C@H]3O[C@H]3[C@@H]2O)[C@H]1O 238780437 XWZMFFQRQZVHBH-IYLPVSNWSA-N 256.254 -1.128 0 1 CAAF Cc1c(O)nc(=O)n2c1O[C@H]1[C@@H](CO)O[C@H]2[C@@H]1O 377840127 SZLOGICZRVBRQC-SPPFEBNGSA-N 256.214 -1.731 0 1 CAAF CC(=O)NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@H]1O 2356305538 MRFZBXUOTHZQNR-GARJFASQSA-N 254.290 -1.236 0 1 CAAF CC(C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590601 PPOCTRFLRHRTTR-UNQZSWDGSA-N 250.291 -1.151 0 1 CAAF endogenous,in-man COC(=O)C1=C[C@H]2O[C@](C)(C(N)=O)O[C@H]2[C@@H](O)C1 83921896 SHAXHGRARCZUPJ-PJFCORBGSA-N 257.242 -1.164 0 1 CAAF in-vitro O=C(Cc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169359058 DCOSGHYDXOSEHQ-KVRLPLMBSA-N 297.307 -1.855 0 1 CAAF CC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](C)O[C@@H](O)[C@@H]1O 238738908 VICBTWWDBMAFMD-ZPLCTNMYSA-N 292.288 -3.573 0 1 CAAF O=C1C=C[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1 238766142 TYWXNGXVSZRXNA-ICKFWERGSA-N 276.241 -2.716 0 1 CAAF O=CN[C@H](CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356347211 LFXAOLSGYQSMPW-RERUZZKTSA-N 281.261 -4.090 0 1 CAAF Nc1nc(N)c2nnn(CCOCP(=O)(O)O)c2n1 3636962 UYCLVEVYAQXBMO-UHFFFAOYSA-N 289.192 -1.463 0 1 CAAF COCCOCCOCS(=O)(=O)CS(N)(=O)=O 13832217 FFNHJJFNXOQIDT-UHFFFAOYSA-N 291.347 -1.716 0 1 CAAF OC[C@@H]1O[C@H](OCc2ccoc2)[C@H](O)[C@H](O)[C@@H]1O 85766986 SPFOGLIFWSAONR-LXUNUROVSA-N 260.242 -1.404 0 1 CAAF in-man C[C@@H](O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)C(=O)O 101388413 SYKJIKLHVYNNCQ-JFWTWHDBSA-N 293.272 -3.456 0 1 CAAF OC[C@H]1O[C@H]([n+]2ccc(S)c(O)n2)[C@H](O)[C@@H]1O 101970117 GUZDCHZASGRPRD-HCWSKCQFSA-O 261.279 -2.025 0 1 CAAF C[C@@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)N(C)C1 238770976 VDEIFHFPSRJCCX-SCSAIBSYSA-N 251.246 -1.176 0 1 CAAF O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@H]1[C@H](O)CO 263620594 JDFMKMOMBHLESC-ZUHYCWGWSA-N 290.161 -3.744 0 1 CAAF in-vitro C[C@@H]1O[C@H](O)C[C@@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]12 2356455877 KQQPVDNYGOQDHJ-OGDWQDDJSA-N 292.284 -2.295 0 1 CAAF C[C@H](NC(=O)[C@H](N)CC(=O)O)NC(=O)N1CCOCC1 1643521 ACAWVSKXZGZWCJ-HTQZYQBOSA-N 288.304 -1.708 0 1 CAAF NC[C@@H](Cn1ccc(N)nc1=O)OCP(=O)(O)O 26980953 COMAGLUUVJLFDY-LURJTMIESA-N 278.205 -1.695 0 1 CAAF CCc1cn([C@@H]2C[C@@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O 27708862 FOMRIWPLPAZXFI-HLTSFMKQSA-N 255.274 -1.294 0 1 CAAF CSc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27715422 NQJYWLBQAUXGGI-ATRFCDNQSA-N 274.298 -1.101 0 1 CAAF O=c1[nH]c(=O)n([C@H]2[C@H](O)[C@H](CO)O[C@H]2CO)cc1F 31897636 CJVOVFBFZHWDMB-RULNZFCNSA-N 276.220 -2.670 0 1 CAAF OC[C@H](CNCc1c[nH]c2c(O)ncnc12)[C@@H](O)CO 40835025 MXMZHPBJYLDKFX-IUCAKERBSA-N 282.300 -1.285 0 1 CAAF O=c1cc2n(c(=O)[nH]1)[C@H]1O[C@H]([C@H]2CCO)[C@@H](O)[C@H]1O 102955704 PWMCYEQTMFUEHJ-ZVJZRHTOSA-N 270.241 -2.365 0 1 CAAF N=C(N)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C2=NC=NC(=O)[C@@H]12 169320647 XCPMGBZWPXVNTP-KDXUFGMBSA-N 293.283 -1.827 0 1 CAAF OC[C@@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356398025 UGJALIVEHMFBSP-FNADHFCLSA-N 284.261 -4.483 0 1 CAAF NS(=O)(=O)c1ccccc1NC(=O)CNCC(=O)O 13472879 WVHGVHPTPWFFOJ-UHFFFAOYSA-N 287.297 -1.053 0 1 CAAF C[C@H](O)[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14916904 ZLXYJEYKAQYNPV-JTQRCEPJSA-N 252.263 -2.428 0 1 CAAF endogenous,in-man OC[C@@H](O)C[C@H](O)[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12 40892811 HFTWYUZUQUCVPO-LLMWYWFASA-N 277.317 -2.980 0 1 CAAF O=C(O)[C@@H]1C[C@@H](O)[C@H](O)[C@H](CP(=O)(O)O)O1 96142651 QXHCBUMDYFOJMB-VANKVMQKSA-N 256.147 -1.872 0 1 CAAF CC(=N)OCc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 169708248 DQEWYQZILQRCJZ-SDNRWEOFSA-N 297.267 -1.231 0 1 CAAF C[C@](O)([C@H](O)CO[PH](O)(O)O)[C@H](O)[C@@H](O)C(=O)O 261125175 KCJSRWPPWSGDLH-WYWMIBKRSA-N 292.177 -3.692 0 1 CAAF N=c1[nH]cnc2c(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 1857616821 QIGOFLTZTAXOMN-HLQDMEJYSA-N 279.300 -2.033 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NC2CCC2)[C@@H]1O 2356302275 QBZBBHOWGSOFQR-UTLUCORTSA-N 264.347 -1.194 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1CCCC2 200548077 JOQQLBHFZDFOSZ-DNRKLUKYSA-N 298.295 -1.973 0 3 CAAF Nc1nc(N)c(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1 13437984 VSPBJCAGAJBGKS-QVFVSDFDSA-N 274.233 -3.248 0 1 CAAF endogenous,in-man O=c1n([C@H]2CO[C@@H](CO)O2)cc(F)c2nc(CO)cn12 26831052 BKHIPPPEHHFBJA-RKDXNWHRSA-N 285.231 -1.009 0 1 CAAF O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c1ccncc1 26982771 HPDBUIQSYRRMCD-VCMDJLOCSA-N 298.251 -2.296 0 1 CAAF Cc1occc(=O)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 70455206 YGSIRXHFAUFUEJ-WSOSLHDDSA-N 288.252 -1.873 0 1 CAAF biogenic,in-vitro COc1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)cnc1-2 101484212 BTGUZNGAGLEDAD-JGWOGQQGSA-N 280.284 -1.355 0 1 CAAF Nc1nc(O)c2c(n1)[nH]c[n+]2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 102226665 ZUTSIPKQKRZENB-FTWQFJAYSA-O 284.252 -2.855 0 1 CAAF Nc1nc2c([C@H]3C[C@@H](O)[C@@H](CO)N3)c[nH]c2c(=O)[nH]1 27087633 APZQXOCHHXJTPR-FSDSQADBSA-N 265.273 -1.410 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](O)CO2)c(=O)[nH]1 27752207 PIOFMZIQQSJLOZ-NGJCXOISSA-N 267.245 -1.658 0 1 CAAF O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CN1 100771595 OJEYXWIZDRJBDC-GWUVRYGSSA-N 293.272 -3.382 0 1 CAAF endogenous,in-man C[C@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O 2356639633 XMSWOFBDXIPAAF-WDSKDSINSA-N 272.261 -2.939 0 1 CAAF CC1(C)COC(=O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356699079 BFCZPWYLRHFBNO-FALICOJDSA-N 292.284 -2.246 0 1 CAAF CCOC(=O)Cn1c(=O)c(C)cn(COCCO)c1=O 1647350 HTCZAXDWOQNSKM-UHFFFAOYSA-N 286.284 -1.152 0 1 CAAF CC(=O)NCS[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O 26974800 DSTLKPZPAMHSBO-DTLACOODSA-N 251.304 -1.359 0 1 CAAF N[C@H](CSCC(=O)Nc1c[nH]c(=O)[nH]c1=O)C(=O)O 40915368 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Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1F 49031685 MSUBMEXHRYPTAV-UZRKRJFESA-N 260.221 -1.819 0 1 CAAF O=C(CO)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O 104865737 JDTUMPKOJBQPKX-AXMZGBSTSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro C[C@H](O)[C@H](NC(=O)[C@H](N)CC[C@H](CN)C(=O)O)C(=O)O 2356342209 MDUSHNNLINVHSC-OSMVPFSASA-N 291.304 -2.296 0 1 CAAF O=C1NC=C[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13462552 FHWQHJHJIXDREE-ZEMGIENASA-N 261.230 -3.185 0 1 CAAF in-man NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@H](O)[C@H](N)C[C@H]1N 27076087 KOJFGCIDGNSWAN-CHHOWFRJSA-N 270.333 -2.112 0 1 CAAF O=C1CNC(=O)[C@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O 29230662 BUENWPZCHAHNFK-QDCGBRCLSA-N 262.218 -4.598 0 1 CAAF O=C1CNC(=O)[C@]2(N1)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O 40670309 BUENWPZCHAHNFK-ONAJWBCYSA-N 262.218 -4.598 0 1 CAAF COC(=O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](F)[C@@H]1O 103245371 UVGCNUBORRQLRF-UTSKPXGSSA-N 288.231 -1.386 0 1 CAAF O[C@@H]1[C@@H](O[C@@H]2[C@H](O)CO[C@H](O)[C@@H]2O)OC[C@@H](O)[C@H]1O 257420476 FVPQAMUWCNJRQW-YOSPVNOZSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man O=C(O)[C@@H]1CCCN1C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O 2356285363 GSFRYAKUDPPHHG-FNBUAPEOSA-N 277.273 -2.663 0 1 CAAF O=C1C[C@@H](O)[C@@H](N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1 40933499 ZXSJVTSQJWSMPY-PSASIEDQSA-N 290.231 -1.236 0 1 CAAF Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 139759436 OIRDTQYFTABQOQ-KQYNXXCUSA-O 268.253 -2.561 0 1 CAAF NC(=O)c1csc([C@@]2(O)CO[C@@H](CO)[C@@H]2O)n1 5923113 UQMCDFVSMMCFKQ-ATVXKPNKSA-N 260.271 -1.818 0 1 CAAF C[C@@H](N)C(=O)OC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 13648198 AECPLDIAUVDACN-UHNVWZDZSA-N 268.277 -1.552 0 1 CAAF N[C@H]1C[C@@H](N)[C@@H](O)C[C@H]1C(=O)NCCCN1CCCC1=O 40476935 AGTSIBCOONKRQR-KXNHARMFSA-N 298.387 -1.459 0 1 CAAF OC[C@H]1O[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@@H](O)[C@@H]2O)[C@H]1O 40747190 UBZKRZZOBAAKDP-ZTOLLACYSA-N 295.288 -4.912 0 1 CAAF O=C1O[C@@H]([C@H](O)CO)C(OCCCO[N+](=O)[O-])=C1O 40952732 SVGVMLDNMPQGFK-VDTYLAMSSA-N 279.201 -1.350 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(CF)[C@H]2O)c(=O)n1 96901101 WWEMNXGRAWJEAF-AMCGLFBUSA-N 275.236 -2.223 0 1 CAAF CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O 103229789 SSCSNMRRUXXYOX-FSPLSTOPSA-N 260.246 -1.055 0 1 CAAF O=P(O)(O)OCC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O 263621093 UJSILGAUEGUBGA-MYRJGQQHSA-N 274.162 -3.470 0 1 CAAF in-vitro O=C(O)c1cc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O 2356505027 OGFQCMFLQIYVSQ-GUDRVLHUSA-N 286.236 -1.092 0 1 CAAF O=C(Cc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@@H](O)CO 2356784718 PUEMXEQAELSUAM-SRVKXCTJSA-N 256.254 -1.421 0 1 CAAF N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O 1620150 FFQIVMIMSJNARO-QULHBXTKSA-N 291.235 -3.386 0 1 CAAF C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(=O)O 13540995 IPZQNYYAYVRKKK-CSMHCCOUSA-N 257.290 -1.086 0 1 CAAF N[C@@H](CCCNS(=O)(=O)NP(=O)(O)O)C(=O)O 14653684 KVITXBHEFVVTPN-BYPYZUCNSA-N 291.222 -2.305 0 1 CAAF O=C(CO)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 28127593 ODCQEGDEPOKATJ-FVDCJOIDSA-N 251.235 -4.063 0 1 CAAF Nc1nc2c(c(=O)[nH]1)c(=O)[nH]n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49088517 WOPZTNNFXWZNJH-QLAVGKLTSA-N 299.243 -3.393 0 1 CAAF O=C(O[C@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)c1ccccc1 2356604744 FOUFVMIJSDWPJZ-VFZGUZRASA-N 284.264 -1.357 0 1 CAAF COc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1C 105135936 QQHJIFDQYYTTCF-IBCQBUCCSA-N 272.257 -1.828 0 3 CAAF CC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 5884195 BUPVODXECQDZQR-YCOWOFQRSA-N 264.234 -4.222 0 1 CAAF in-vivo Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(=O)nc1N 6504946 NELYIRACPIJATH-SZVQBCOZSA-N 269.257 -1.846 0 1 CAAF in-vitro CC[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 29208075 BRDRDHLRXMUELT-WHNOBIIHSA-N 295.299 -1.200 0 1 CAAF NC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O 49052404 CFRPQDDBSNZLHF-UNGCPHIMSA-N 261.209 -2.746 0 1 CAAF O=C1CN=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356308084 PICFAMQFTUCMDC-GPUHXXMPSA-N 282.256 -1.869 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O 2356342822 ZLYACWWMGVIDKI-UTLUCORTSA-N 290.345 -1.823 0 1 CAAF C[C@H](O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356378029 TUWUCUHEEAQPQK-GUWRXMSHSA-N 280.317 -1.646 0 1 CAAF CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@@H](O)[C@@H]1O 2356841954 MJOYBTZZDYXGJN-LYIQGSDWSA-N 286.328 -1.376 0 1 CAAF OC[C@@H]1O[C@H](n2ccc3c(NO)ncnc32)[C@H](O)[C@H]1O 254044847 AESDJLQYSFFKSC-SDCKUUTBSA-N 282.256 -1.156 0 3 CAAF N=C(N)NCCCCC(=O)NCC(=O)NCCC(=O)O 13436067 IQDVLYGTXJSNER-UHFFFAOYSA-N 287.320 -1.653 0 1 CAAF O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 13477407 BIRSGZKFKXLSJQ-MGCNEYSASA-N 276.134 -3.376 0 1 CAAF endogenous,in-vivo COC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](N)CC(=O)O 28001976 LHLZCXSSIYDEKX-WDSKDSINSA-N 296.301 -2.509 0 1 CAAF Nc1nc(O)c2ncn(C[C@H]3[C@H](CO)[C@@H]3CO)c2n1 253697604 BPAVMDWVIZKXEB-POBXSPIYSA-N 265.273 -1.039 0 1 CAAF O[C@@H]1N[C@H]2C[C@H]3N[C@@H](O)[C@@H](O)N[C@H]3C[C@H]2N[C@H]1O 299815305 OFPNLNKBXSYWGV-NUFWMZOLSA-N 260.294 -4.086 0 1 CAAF O=C1CN=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2356308083 PICFAMQFTUCMDC-DYUFWOLASA-N 282.256 -1.869 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1F 15217190 YHWGRVDTEORPPJ-HRLNEBMISA-N 292.219 -3.352 0 1 CAAF CC(=O)N[C@H](CSC[C@@H]1NC(=O)NC1=O)C(=O)O 28019774 OCKLEMIKDNOHOG-NTSWFWBYSA-N 275.286 -1.483 0 1 CAAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NO)ncnc21 33816094 LKTOBEVKANRCGI-YRKGHMEHSA-N 297.271 -1.371 0 1 CAAF C/C(=C/CO)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257393398 CCMAOVDWTXGECN-PISSTURISA-N 264.274 -2.259 0 1 CAAF endogenous,in-man O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CS(=O)(=O)O 2356565211 SBCIXDBITAKZCS-QMKXCQHVSA-N 260.220 -3.598 0 1 CAAF C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 6067346 MRODUHNLAXSPFV-MPXCPUAZSA-N 260.246 -2.243 0 1 CAAF in-vitro O=c1ccn([C@H]2COC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1 26575205 FLOLNNFJKICULE-BQBZGAKWSA-N 292.184 -1.372 0 1 CAAF O=c1n([C@@H]2CO[C@@H](CO)O2)ccc2nc(CO)cn12 26835302 RJJAMNCRZRAEFA-VHSXEESVSA-N 267.241 -1.148 0 1 CAAF O=C1CN2C[C@@H]3C(=O)NC(=O)CN3C[C@@H]2C(=O)N1 28235438 RAINMJGOXSBWFS-PHDIDXHHSA-N 252.230 -3.346 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 40472363 HJBHQOGPBRJBPA-MTVMDMGHSA-N 299.279 -1.827 0 1 CAAF O=C1C[S@@](=O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792848 WUEXTQUBBURITC-NMJWPHNPSA-N 263.271 -2.513 0 1 CAAF Nc1ncnc2c1[n+]([O-])cn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 261080415 BPNBKNXDHVOEJJ-XJCFNFQFSA-N 283.244 -2.742 0 1 CAAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@H](O)[C@@H](O)CO)O2 587405233 VBLPMZRJILIKFJ-UBHSHLNASA-N 297.307 -1.012 0 1 CAAF O=C(NCCCO)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O 653773205 TUPAMRAKLLGOJP-UTSKPXGSSA-N 251.235 -3.714 0 1 CAAF C[C@@H]1C[C@@H]2[C@H](O)NC(=N)N[C@@]23[C@H](O)[C@H](O)O[C@H]1[C@@H]3O 2356558217 PWCMQSDPUCZOGR-BNEPMXCUSA-N 273.289 -2.734 0 1 CAAF C[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO)C(=O)O 2356562379 VRALXRNJCAEGAU-AZJHTIOMSA-N 252.219 -2.724 0 1 CAAF CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356584421 DMALNKYCYUUBGC-QHAQEBJBSA-N 250.291 -1.151 0 1 CAAF Cc1cc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)o1 2356706279 AJQPXMGLDMXYMI-TVVSKHENSA-N 261.230 -2.278 0 1 CAAF Nc1ncnc2c1ncn2N1C[C@H](CO)[C@H]1CO 5941392 SSWJNEJQCNDZTO-RNFRBKRXSA-N 250.262 -1.671 0 1 CAAF O=C(CO)N[C@H](Cn1cncn1)CP(=O)(O)O 26172519 WXWGIISVGFNZSI-ZCFIWIBFSA-N 264.178 -2.067 0 1 CAAF CCc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O 29332927 SWFJAJRDLUUIOA-GHCJXIJMSA-N 274.248 -1.312 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@](O)(CO)C2)c(=O)[nH]1 40688934 VWUWYGLBKJCIIG-ZJXQECPTSA-N 281.272 -1.879 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)[C@H]2O)c(=O)n1 49070578 AGFREDUIXIMAKC-DFPOFIQKSA-N 275.236 -2.225 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)[C@H]2O)cc1F 49111596 BXHWKGLMPCAUQA-WENHOLORSA-N 294.210 -2.375 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O 66260158 JNSNEXAWGVQGPR-RWONEVQGSA-N 297.271 -2.619 0 1 CAAF CSCC[C@@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617777 YVSZXQHOADMOLO-RNFRBKRXSA-N 277.346 -1.098 0 1 CAAF endogenous,in-man C[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](O)[C@@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C 136018604 COAMNWKAJPDNHU-BCZDNFBZSA-N 296.316 -2.941 0 1 CAAF Nc1ncnc2c1ncn2N1C[C@@H](CO)[C@H]1CO 253635991 SSWJNEJQCNDZTO-NKWVEPMBSA-N 250.262 -1.671 0 1 CAAF COC(OC)C(OC)(OC)[C@H](O)[C@@H](O)[C@H](O)CO 535384799 YJSJTIAGNQFELU-GJMOJQLCSA-N 270.278 -2.331 0 1 CAAF in-vitro O=C(O)[C@@]1(O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1F 33836617 KOWJBKIDVGQXJZ-QMFVTVPYSA-N 286.208 -4.068 0 1 CAAF in-vivo NC/C=C/c1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 36175557 WAMWATABORFTJY-NJJACTBESA-N 283.284 -1.851 0 1 CAAF O=C(O)[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O 95098985 KCWGTTYNHQOGSJ-VEOFNUSFSA-N 286.236 -1.337 0 1 CAAF biogenic,in-vitro O=C(O)[C@H]1O[C@H](Oc2cccnc2)[C@@H](O)[C@H](O)[C@H]1O 2356431885 IOLHQSZMUUGACW-ABCHNEDTSA-N 271.225 -1.647 0 1 CAAF Cc1c(O)c(O)cc[n+]1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5521649 RYWYYPYGPHEYCG-VFRUTBLMSA-O 258.250 -1.695 0 1 CAAF O=P(O)(O)C(O)(C[n+]1ccccc1)P(=O)(O)O 13643019 FQJFDJIGUURRGW-UHFFFAOYSA-O 284.121 -1.024 0 1 CAAF Cc1cn([C@@H]2C[C@@H](CO)N(C#N)C2)c(=O)[nH]c1=O 29462462 NKXJKOHLMGRWJA-BDAKNGLRSA-N 250.258 -1.066 0 1 CAAF NCC(=O)NC(=O)NCCC[C@H](N)C(=O)NCC(=O)O 58584044 QFRWKOJZPMWIFP-LURJTMIESA-N 289.292 -2.921 0 1 CAAF O=c1ccn([C@@H]2O[C@@H](CN3CCCC3)[C@H](O)[C@H]2O)c(=O)[nH]1 58649356 RPODXOXNOBCNGM-OHBODLIOSA-N 297.311 -1.748 0 1 CAAF in-vitro NC(=O)CCC(NC(=O)[C@H](N)CC(=O)O)=C(O)O 69486509 URHSSHAXXAVPPY-SCSAIBSYSA-N 261.234 -1.545 0 1 CAAF endogenous,in-vitro O=C1N=CN=C2C(CNC[C@@H](O)[C@H](O)CO)=CN=C12 169708419 UEUNEIVABIVEME-HTQZYQBOSA-N 266.257 -2.362 0 1 CAAF O=C(O)[C@H](Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2356502017 ULBJBJMAKQPPAJ-FPYNETTCSA-N 297.307 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Cc1c2n(c(O)nc1=O)[C@H]1O[C@@H](CO)[C@@H](O2)[C@@H]1O 299814724 SZLOGICZRVBRQC-CRBZEHORSA-N 256.214 -1.731 0 1 CAAF N=C1NC(=O)N=C2C1=NCN2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2356854529 RPSLZVFINCQAOX-FTWQFJAYSA-N 283.244 -2.762 0 1 CAAF Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 8603212 MIKUYHXYGGJMLM-WUZBBMAGSA-N 283.244 -2.687 0 1 CAAF in-vivo C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12 28100125 JWBKZXUHEFRKRV-FZGKIIIMSA-N 277.298 -1.188 0 1 CAAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-n1cccc1 33814857 ULODFGLWHBNVRA-HBNTYKKESA-N 293.279 -1.032 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@@H](F)[C@@H](CO)[C@@H](O)[C@H]1O 34130806 LFSGVDMIBZBPPJ-WVCUCQHWSA-N 283.263 -1.368 0 1 CAAF CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O 39796204 BQSLGJHIAGOZCD-CIUDSAMLSA-N 289.332 -1.574 0 1 CAAF in-vitro Nc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 49112395 QEODASJMDIFTCX-VITAEQTISA-N 283.244 -2.687 0 1 CAAF OC[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 256109387 NHJUPBDCSOGIKX-INGFRUDASA-N 254.235 -3.844 0 1 CAAF endogenous,in-man CC(=O)[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 2356322371 XBPHQASFDKGYPZ-HHMWSCPNSA-N 294.256 -3.171 0 1 CAAF CSC[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O 2356366476 JTFITTQBRJDSTL-UNTFVMJOSA-N 260.204 -1.095 0 1 CAAF CCC[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356691756 WEQWTBXHHNXSHR-UUFBCVLASA-N 250.291 -1.009 0 1 CAAF CC(C)C[C@H](NC(=O)C1=C[C@H](N)[C@H](O)[C@@H](O)C1)C(N)=O 2356855540 REKCPGICDZXOIT-NAKRPEOUSA-N 285.344 -1.618 0 1 CAAF O=c1nc(OC(F)F)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49016027 CMCKVOHMPPYJPD-XVFCMESISA-N 294.210 -1.544 0 1 CAAF O=c1ncnc2n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[nH]cc1-2 102114426 UKNHQPDCWMADJW-QFNGTQGLSA-N 268.229 -2.317 0 1 CAAF O=C(NCC(F)(F)F)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 169340767 LXPINBJVPAUTCY-IBISWUOJSA-N 289.206 -2.493 0 1 CAAF O=c1nccc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccn12 169342170 UYRYAINJNFUTRK-SFKDOBOXSA-N 267.241 -1.893 0 1 CAAF N=c1nnc(=N)c1=NNc1cccc(C(=O)O)c1O 169685656 NYAJNJAURCGNJH-UHFFFAOYSA-N 260.213 -1.357 0 1 CAAF C[C@@H](OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](N)C(=O)O 27849624 LNBULEBNPMIXPJ-RBCVCIGJSA-N 281.261 -3.397 0 1 CAAF N[C@@H](CCC(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@]1(O)F)C(=O)O 98208672 DAZJIIGIBQQBAL-XFQRRSCKSA-N 297.235 -2.542 0 1 CAAF in-vitro NS(=O)(=O)c1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586891042 PYGQBIPKCXMNGY-RCOVLWMOSA-N 287.297 -1.403 0 1 CAAF O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 2356631739 MRDRXKCKIMVUHN-OOTJXSFTSA-N 284.264 -1.357 0 1 CAAF Nc1nc(=O)c2nnn([C@@H]3C[C@H](O)[C@H](CO)C3)c2[nH]1 5600582 QZEBBLPKTJDLQQ-ZLUOBGJFSA-N 266.261 -1.599 0 1 CAAF Nc1nc(N)c2nnn([C@@H]3C[C@@H](O)[C@@H](CO)C3)c2n1 17002225 MFXPMEUVKQNUKK-NGJCXOISSA-N 265.277 -1.310 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 25999735 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271.273 -1.186 0 1 CAAF O=C1C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CO1 15044154 MQEPWBMWFIVRPS-FQXPNUMPSA-N 264.230 -2.882 0 1 CAAF endogenous,in-man OC[C@@H](O)[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 16891701 UWYXADYVSWKWAX-VVVXUTRGSA-N 286.280 -1.774 0 1 CAAF CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc(N)nc3=O)[C@@H]2O1 17061587 JPOUCJFPOOJFME-WCTZXXKLSA-N 284.272 -1.370 0 1 CAAF NCCCC[C@@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O 95617763 BFDLYDRHDPSQHM-DJLDLDEBSA-N 259.306 -1.511 0 1 CAAF endogenous,in-man N=C(N)NCCC[C@@H](N)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O 100770801 MRSWIKOMENDNCQ-XLPZGREQSA-N 287.320 -2.377 0 1 CAAF endogenous,in-vitro N=C1NC=N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O 103528185 VLNOZPDKHNKIIU-KJDXZRFHSA-N 271.252 -1.950 0 1 CAAF in-vitro O=C1c2cccnc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12 299835262 CUICHRZFNJIZLL-DXJNRASMSA-N 298.320 -1.587 0 1 CAAF OC[C@H]1O[C@@H](ON2C=NC=NC2)[C@@H](O)[C@H](O)[C@H]1O 2356292989 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267.241 -1.719 0 1 CAAF NC(=O)c1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1O 48998477 SPKPLUMKVYXBKH-DAGMQNCNSA-O 272.237 -3.215 0 1 CAAF O=C(O)[C@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CN1 85911849 OJEYXWIZDRJBDC-GMSIMNIJSA-N 293.272 -3.382 0 1 CAAF in-man CSCC[C@@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617775 YVSZXQHOADMOLO-RQJHMYQMSA-N 277.346 -1.098 0 1 CAAF endogenous,in-man O=C(O)[C@H](CO)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 157395875 URLLHQGMXWMBTR-FIJBBSBCSA-N 267.234 -4.177 0 1 CAAF O=C1N=CN=C2C(CNC[C@H](O)[C@H](O)CO)=CN=C12 169708420 UEUNEIVABIVEME-JGVFFNPUSA-N 266.257 -2.362 0 1 CAAF OC[C@]12OC(Nc3ccccc3)=N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O 253634845 PSFQMRKUJZUIRS-YFVNTRNASA-N 280.280 -1.319 0 1 CAAF O[C@H]1[C@H]2CC[C@@H]([C@H]3[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1O 253635581 RYOJQWABMLVQCK-ITZQTFGKSA-N 260.286 -2.562 0 1 CAAF Nc1ncnc2ncn([C@@H]3C[C@H](O)[C@@H](O)[C@H](CO)O3)c12 299810189 MKSXPFBINRHJEC-BMLSCUAFSA-N 281.272 -1.590 0 1 CAAF O=c1c(Cl)c(O)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 1608282 GLWRZDVTMJHWEG-RWDUTDNCSA-N 277.660 -1.181 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O 6521418 SAQLIIXINWYWJX-BDNRQGISSA-N 272.257 -2.296 0 1 CAAF NCc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 169315769 VKCJFENLFKDBNZ-BNDIWNMDSA-N 285.296 -1.676 0 1 CAAF O=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 409444253 JDTUMPKOJBQPKX-XZBKPIIZSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro CC[C@H](C)[C@H](NC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O)C(=O)O 2356285555 VYGRYVGDPYFVCA-ULFNMBANSA-N 293.316 -2.123 0 1 CAAF O=C1[C@H](O)CC[C@@H]2[C@@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@H]34 2356493769 GAKOCTGJYCACJH-JSXSYOHWSA-N 296.367 -1.072 0 1 CAAF CO[C@H](COC(C)=O)[C@H](OC)[C@H](O)[C@@H](CO)OC(C)=O 2356503555 LYWQZAIMCDNLTC-KKOKHZNYSA-N 294.300 -1.136 0 1 CAAF O=C(O)C[C@H](O)[C@H](O)C(=O)COP(=O)(O)O 1529962 OLUPOJQIFXQXIT-DZSWIPIPSA-N 258.119 -2.139 0 1 CAAF endogenous,in-vitro O=C(O)C[S@@](=O)C[C@H](O)COP(=O)(O)O 13580527 ODDIVGXHPNIKDR-ZTEZBTDTSA-N 262.176 -1.710 0 1 CAAF O=[S@](C[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 26492529 FFOKAWCUGNRSCI-KFCIYAHZSA-N 271.338 -1.151 0 1 CAAF C[C@](O)([C@@H](O)CO[PH](O)(O)O)[C@@H](O)CC(=O)O 27090162 NNNGSXAZIPNULY-KZLJYQGOSA-N 276.178 -2.663 0 1 CAAF CCCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@H](C)O 28000070 OAXLSXDYFAZOMA-ACLDMZEESA-N 276.289 -1.393 0 1 CAAF O=c1[nH]cnc2c(CN[C@@H](CO)[C@H](O)CO)c[nH]c12 40422365 CGYSFECPLYEOMH-JGVFFNPUSA-N 268.273 -1.945 0 1 CAAF Cc1c([C@@H](C)O)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 40843709 VMPSPVJCVIVEIK-HYDRHDSHSA-N 258.274 -1.144 0 1 CAAF OC[C@@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 257500537 ODBYQUUVPXHMFN-QBLSZRJESA-N 282.245 -4.119 0 1 CAAF endogenous,in-man CCOc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 5811002 ZQTYBMPVJXKDAO-PYHGXSLLSA-N 288.256 -2.453 0 1 CAAF OC[C@@H]1O[C@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 12153640 WXTPOHDTGNYFSB-OSUNSFLBSA-N 288.252 -1.724 0 1 CAAF endogenous,in-man O=C(O)C[S@](=O)C[C@H](O)COP(=O)(O)O 13580525 ODDIVGXHPNIKDR-BHEZAOBHSA-N 262.176 -1.710 0 1 CAAF Nc1nncc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17196538 XSOKEAGOQSCHOO-SDNRWEOFSA-N 266.257 -1.375 0 1 CAAF N[C@@H](COC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O 40737741 QMPFRXOCEYJMPA-SETWWYCQSA-N 267.234 -3.785 0 1 CAAF CCCn1c(=O)c(NC(=O)CN)c2n(c1=O)CCN2 82204794 HFGSMLWXZKNUAT-UHFFFAOYSA-N 267.289 -1.257 0 1 CAAF NCCC[C@@H](N)C(=O)NCCCC[C@H](N)C(=O)O 95920521 AOOVWOOUTNDWMA-BDAKNGLRSA-N 260.338 -1.249 0 1 CAAF in-vitro COC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 140226570 BUTZLFTTZINBLB-NVZSGMJQSA-N 280.273 -2.246 0 1 CAAF Nc1nc2c(ncn2COCCP(=O)(O)O)c(=O)[nH]1 28228783 MSHDORHYJZBNLS-UHFFFAOYSA-N 289.188 -1.146 0 1 CAAF O=C(CCCCO)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40527478 RVKXRPPXPZEAMZ-GATYQTQLSA-N 293.316 -2.892 0 1 CAAF NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O 96921293 PRWHDGWJTJKCMM-YUMQZZPRSA-N 282.304 -2.485 0 1 CAAF O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 238760715 ZNJUCTKKTVZJPE-RLHLTOCXSA-N 270.234 -5.295 0 1 CAAF Nc1ccnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 53684373 NVUDDRWKCUAERS-WGNDUZGJSA-N 266.257 -1.375 0 1 CAAF in-vivo N[C@@H](C[S@@](=O)C[S@@](=O)C[C@H](N)C(=O)O)C(=O)O 85649430 YYERRJYATQEJDH-ADNLHPRRSA-N 286.331 -2.735 0 1 CAAF COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)NCC(=O)O 6482110 QXZIXAVMTMOACI-YRFDSLTASA-N 273.245 -2.640 0 1 CAAF CC[C@@H]([C@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 19366862 WEMJBSKVBVVFQG-IUCAKERBSA-N 296.327 -1.930 0 1 CAAF COCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29056903 YYKXLTVWPHAPDK-UGKPPGOTSA-N 296.283 -1.416 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@H](CO)[C@H](F)[C@@H]1O 29480449 VCTKMSFTWMTUFD-YWDPQQRZSA-N 283.263 -1.368 0 1 CAAF CO[C@H]1[C@@H](CSCC[C@H](N)C(=O)O)O[C@@H](O)[C@@H]1O 45393914 UUEVJIMBQATZBS-IWYOCHMKSA-N 281.330 -1.385 0 1 CAAF NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@@H](O)[C@@H](N)C[C@@H]1N 169371642 KOJFGCIDGNSWAN-RXKWGBCNSA-N 270.333 -2.112 0 1 CAAF CCCCN[C@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H](CO)N1 253806494 LQOTZIXQEUPISA-SSRBZLIGSA-N 263.338 -2.704 0 1 CAAF N=C(N)N=c1nnn(CCn2nnc(C(=N)N)n2)[nH]1 1857613696 KZOGUYBKZQZUKD-UHFFFAOYSA-N 265.245 -3.629 0 1 CAAF C[C@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356430326 JDLYDROUPZGPCA-DPZIFUGYSA-N 282.245 -3.362 0 1 CAAF N=c1nc(O)c2ncn(C[C@@H]3O[C@H](O)[C@@H](O)[C@@H]3O)c2[nH]1 2356790073 FBTGMJHOCJHOGX-HFXAWCPLSA-N 283.244 -2.617 0 1 CAAF O=c1[nH]cc(F)c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1640337 CFYQMKPQRGCEPB-UAKXSSHOSA-N 262.193 -2.713 0 3 CAAF O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](F)[C@@H]2O)c(=O)[n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c1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 4822290 KBHMEHLJSZMEMI-DGRLJHMASA-N 267.245 -1.911 0 1 CAAF in-vitro,metabolite NC[C@@H](O)CNCCCCCCCNC[C@H](O)CN 13650055 FMUSVMSNYAEIMZ-CHWSQXEVSA-N 276.425 -1.245 0 1 CAAF CN(CCCNC1=NCCN1)CCNC1=NCCN1 26381043 MDJSCKQWMQVPOD-UHFFFAOYSA-N 267.381 -1.594 0 1 CAAF CC(=O)N[C@@H]1[C@H](O)C=C(P(=O)(O)O)C[C@H]1OCCO 27188595 DSWLWCCXFMRADM-OPRDCNLKSA-N 295.228 -1.305 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@H]1CO[C@H](CO)[C@@H](O)C1 27898033 HZMSUPAAQSMFJH-GJMOJQLCSA-N 266.257 -1.197 0 1 CAAF NS(=O)(=O)OC[C@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1 28528296 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-1.212 0 1 CAAF C[C@@H](N)C(=O)N[C@@H](CNC(=O)C=CC(N)=O)C(=O)O 2356341090 GDQNPKRTTCRUSH-RITPCOANSA-N 272.261 -2.939 0 1 CAAF O=C1NC=C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 15044703 FHWQHJHJIXDREE-DPZIFUGYSA-N 261.230 -3.185 0 1 CAAF endogenous,in-man O=P(O)(O)CC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O 28761141 SPMGFBFPGVDAAD-WYANEKAJSA-N 258.163 -3.402 0 1 CAAF O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@H]2O)[C@@H]1O 238764262 HBIRURHHLFDSPS-QUFAECSQSA-N 282.245 -4.119 0 1 CAAF O=C(O)CCCc1cn(C[C@@H]2NC[C@@H](O)[C@H]2O)nn1 1857644649 UCUMNFXPZPDJNT-NGZCFLSTSA-N 270.289 -1.621 0 1 CAAF O=c1ccn(C[C@@H]2CO[C@@H](P(=O)(O)O)O2)c(=O)[nH]1 27107341 BKOAXCQBXKXSHO-SVGQVSJJSA-N 278.157 -1.587 0 1 CAAF CC(=O)N[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 27725974 OCWNRLPPKHGFCE-BBBLOLIVSA-N 283.284 -1.370 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1)C(=O)O 33967434 HMNSRTLZAJHSIK-JGVFFNPUSA-N 271.321 -1.429 0 1 CAAF endogenous,in-vitro O=C1[C@@H](O)[C@H](O)C[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CCN1C3 34773519 FKCWQMCLWHDMHQ-YOOCBKBXSA-N 296.367 -1.216 0 1 CAAF COc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998511 QZBKCOMGHOXFAF-NKIIXMILSA-N 282.256 -1.554 0 1 CAAF O=C(O)[C@@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@H](O)C(=O)O 59064850 FJYQVOPLAANXAB-LDHWTSMMSA-N 290.117 -3.284 0 1 CAAF in-vitro C[n+]1c2n(c3nc(N)nc(O)c31)[C@H]1O[C@@H](C2)[C@@H](O)[C@H]1O 254142576 FDFZKASDRVJQKI-QAGBJWAVSA-O 280.264 -2.281 0 1 CAAF O=CN[C@@H](CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356347212 LFXAOLSGYQSMPW-UFMRAMJRSA-N 281.261 -4.090 0 1 CAAF Nc1ccn(COCOCP(=O)(O)O)c(=O)n1 1552428 YEMLTWFJUBFFEJ-UHFFFAOYSA-N 265.162 -1.091 0 1 CAAF Cc1cn([C@@H]2O[C@H](CN)[C@H](O)[C@H]2F)c(=O)[nH]c1=O 26382078 UOOJQTXIZGNFSC-JAGXHNFQSA-N 259.237 -1.600 0 1 CAAF N[C@H](CCSC[C@@H]1C[C@@H](O)[C@H](O)O1)C(=O)O 45351480 IUNYEYCPMAEUHT-YYWONIAYSA-N 251.304 -1.010 0 1 CAAF Nc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 49112396 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C[C@@H]1N[C@](CO)(CNC(=O)[C@@H](N)CO)[C@H](O)[C@H](O)[C@@H]1O 261117928 JBMBXISTZSRUKB-CPMYNFSBSA-N 293.320 -4.772 0 1 CAAF O=C(O)c1cccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c1O 2356342192 LRLNKLFTNOIZNI-FQBBUDCUSA-N 286.236 -1.092 0 1 CAAF O=C(O)CCCNC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O 2356606887 HUEOABWGBTXQNF-CUJWVEQBSA-N 265.262 -2.758 0 1 CAAF COC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 1205282 BSIFNWLUZWFSOL-HEZDBXPZSA-N 295.255 -1.799 0 1 CAAF O=c1ccn([C@@H]2C[C@H](CO)C[S@@](=O)C2)c(=O)[nH]1 5809252 NFCKJEVFTIIMMJ-ZEAWXOLYSA-N 258.299 -1.161 0 1 CAAF O=P(O)(O)OC[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 12502130 SDADNVAZGVDAIM-KLJZZCKASA-N 290.161 -3.744 0 1 CAAF in-vitro OCC1=C[C@@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](O)[C@@H]1O 13308057 WJSAFKJWCOMTLH-JZSSXWJLSA-N 280.284 -1.625 0 1 CAAF in-vitro C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O 84619533 DUADFEIIDXPYEK-LTGWCKQJSA-N 280.284 -1.360 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3C[C@H](O)[C@H](O)[C@@H](CO)O3)c2n1 199108235 RZVQRNXIUYKTGT-GCJQMDKQSA-N 296.287 -2.008 0 1 CAAF N[C@H](CCC(=O)N1C[C@H]2ON=C(C(=O)O)[C@H]2C1)C(=O)O 653793318 VGUGMBYMNOAWGC-RRKCRQDMSA-N 285.256 -1.524 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@H](NCC2CC2)[C@H]1O 2356288054 UUNMBSVJWZWTRL-LPEHRKFASA-N 264.347 -1.337 0 1 CAAF C[C@H](N)C(=O)N[C@H](CNC(=O)C=CC(N)=O)C(=O)O 2356341088 GDQNPKRTTCRUSH-NTSWFWBYSA-N 272.261 -2.939 0 1 CAAF Nc1nc2c(ncn2C[C@H]2CC2(CO)CO)c(=O)[nH]1 6585506 WBXGXPNUZBTHED-ZCFIWIBFSA-N 265.273 -1.307 0 1 CAAF COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12504098 ZQTAMPRAONLFQI-RTNIUAOWSA-N 280.233 -4.002 0 1 CAAF O[C@@H]1CN(Cc2ccccc2)C[C@@H](O)[C@@H](O)[C@@H]1O 26570681 BNKDZUBTWKOJBR-FDYHWXHSSA-N 253.298 -1.054 0 1 CAAF CC(=O)N[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 27725988 OCWNRLPPKHGFCE-OPRDCNLKSA-N 283.284 -1.370 0 1 CAAF Nc1nc(=O)n([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)cc1F 32062376 MTTFZWRVGJHJQX-PRJMDXOYSA-N 257.221 -1.840 0 1 CAAF C[C@H](O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238782333 SOWMUQMELJWVMW-AQNWWVAKSA-N 268.262 -3.455 0 1 CAAF O=c1nc(O)c(F)cn1[C@@H]1[C@H](CO)O[C@@H](CO)[C@@H]1O 254074535 CJVOVFBFZHWDMB-HSNKUXOKSA-N 276.220 -2.258 0 1 CAAF OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O 257500536 ODBYQUUVPXHMFN-GEBRJNTDSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man COC[C@@H](C(=O)N1CCN(C)CC1)N1C(=O)CCC1=O 1772653692 NRNSKBUOQRMLJM-JTQLQIEISA-N 283.328 -1.076 0 1 CAAF N=C1N=C2N=C(C[C@H](O)C(=O)O)C(=O)N=C2C(=O)N1 2356315215 FRISDDGGFLHQEU-VKHMYHEASA-N 265.185 -2.293 0 1 CAAF CC(C)C[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O 2356354475 KGTRBDVOUPALMB-FOKACVKASA-N 293.316 -2.123 0 1 CAAF Nn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O 168419980 AXUQOWQSVKIYLN-KQYNXXCUSA-N 283.244 -3.082 0 3 CAAF Nc1ncnc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O 3826694 KYDNJSARQDJCMY-QNSHHTMESA-N 277.284 -1.006 0 1 CAAF CN(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 17187660 HNTONMFUJPKAJO-CKIKVBCHSA-N 284.312 -1.573 0 1 CAAF CC(=O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O 40540466 VIAMJEXUIHSSEA-KHQFGBGNSA-N 269.257 -1.679 0 1 CAAF CC(=O)N[C@@H](CSC(=O)[C@H](O)CO)C(=O)O 137894545 VFLPBSMLOKMOID-NTSWFWBYSA-N 251.260 -1.811 0 1 CAAF in-vitro O=C(O)[C@H]1O[C@@H](Oc2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O 238777194 IOLHQSZMUUGACW-ZCLKDUABSA-N 271.225 -1.647 0 1 CAAF CC(=O)Cn1c(=O)c(=O)n(CC(C)=O)c2nonc21 58485 LMNYABGVUJHRIM-UHFFFAOYSA-N 266.213 -1.276 0 1 CAAF O=C1CN2CCN3CC(=O)NC(=O)[C@@H]3[C@H]2C(=O)N1 22865625 CLECXPZAFASKTB-YUMQZZPRSA-N 252.230 -3.346 0 1 CAAF O=C(NCCO)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26830878 HGJZPXBVSWPHRZ-RZUNNTJFSA-N 251.235 -4.063 0 1 CAAF OC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO 34302575 DUUKYOAVWFMSKJ-ZVMZQBCWSA-N 284.261 -4.483 0 1 CAAF N[C@H](C(=O)O)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O 145378339 ZHWUOFGFENMPFS-JGVFFNPUSA-N 288.281 -1.170 0 1 CAAF O=C(O)[C@@H](O)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356699267 MBXBJVLZAFBKPT-IYZUGMNGSA-N 296.272 -2.971 0 1 CAAF C/C=C/[C@H](O)[C@H](O)/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O 14611268 JHQCSIROSIRYBV-SDKJEUEASA-N 286.280 -1.082 0 1 CAAF in-vitro CO[C@@H]1O[C@@H](CNC(=O)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O 29466055 XNEUWCYWSGMFID-LOLPMWEVSA-N 277.317 -1.397 0 1 CAAF Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 49793089 LGFKBKKBVUCTBK-CRKDRTNXSA-N 297.271 -2.378 0 1 CAAF CC(=O)c1occc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356657739 RRYYNIJTMYUJDC-ULHKAFAUSA-N 288.252 -1.339 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](O)[C@H](CO)O1 25999728 SMXPWAHHCHYHHA-XKBZYTNZSA-N 282.256 -1.879 0 1 CAAF O=C(NCCO)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 40472412 HGJZPXBVSWPHRZ-GWVFRZDISA-N 251.235 -4.063 0 1 CAAF Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C 48892891 RPESRISFHLQVAU-UHFFFAOYSA-N 278.272 -2.104 0 1 CAAF OCC(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O 205487640 AQTKXCPRNZDOJU-LJASKYJCSA-N 254.235 -3.844 0 1 CAAF CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)COC1=O 238766760 ZWOHHVDXLXWOIS-QPLYKKBVSA-N 276.241 -2.366 0 1 CAAF O=C(O)c1ccc(O)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c1 238767008 PKCGDMKATCKBQD-ZFNBHVESSA-N 286.236 -1.092 0 1 CAAF Nc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356436200 DZWLQKNUQNGEPR-OOTJXSFTSA-N 299.279 -1.775 0 1 CAAF Nc1nc2c(ncn2COCCOC(CO)CO)c(=O)[nH]1 3600428 ZCDHQHFNBNJSBJ-UHFFFAOYSA-N 299.287 -1.954 0 1 CAAF N=C(N)NCCC[C@H](NC(=O)C[C@H](O)C(=O)O)C(=O)O 13372520 RPIGYIHDWMPXDY-WDSKDSINSA-N 290.276 -2.345 0 1 CAAF endogenous,in-man Nc1ncnc2c1[n+]([O-])cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 14951328 BPNBKNXDHVOEJJ-HUEBKHCJSA-N 283.244 -2.742 0 1 CAAF OC[C@H](O)[C@@H](O)[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O 59641650 USEZWDIVUDJKCA-XJNIQZKESA-N 270.234 -5.137 0 1 CAAF in-man NCc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O 72132893 CZYFURAGEQLUTM-XLPZGREQSA-N 256.262 -2.398 0 1 CAAF O=C(O)CN[C@H](O)C[C@@H](NCC[C@H](O)C(=O)O)C(=O)O 85649290 MQDGZZFOZKWSKP-DSYKOEDSSA-N 294.260 -2.753 0 1 CAAF endogenous,in-man C[C@H](O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 169318335 DJUZHNZMVHIRPJ-PVRNJEFGSA-N 281.272 -1.592 0 1 CAAF O=Cc1ccc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[nH]1 2356413772 ALNIRFICIXFXSY-LVEVGFFFSA-N 287.268 -1.856 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2C=CC[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356745438 ZPAFIFVYEFXGJM-ZCMNCSCRSA-N 292.284 -3.147 0 1 CAAF Nc1ncnc2c1ncn2N1CC[C@H](CO)[C@H]1CO 5941390 HZVZETZOOHJEBT-HTQZYQBOSA-N 264.289 -1.280 0 1 CAAF O=C(NCC(F)(F)F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 26832421 LXPINBJVPAUTCY-ULQPCXBYSA-N 289.206 -2.493 0 1 CAAF N[C@H]1C[C@@H](N)[C@H](O)C[C@@H]1C(=O)N1CCC2(CC1)OCCO2 40700845 LESWITQZGQHCBD-NNYUYHANSA-N 299.371 -1.223 0 1 CAAF N[C@H](CCC(=O)O)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O 49016835 HCCNLZHTQKTXSH-FOFKOVDWSA-N 279.245 -2.839 0 1 CAAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](C)CO 169323038 GRFBXOWCXBQNET-FCJGRKLLSA-N 253.258 -1.118 0 1 CAAF OC[C@H]1O[C@@H](O[C@@H]2C=CCC[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 238777578 AEDRDGQOEJEODM-LUSRZYESSA-N 276.285 -2.118 0 1 CAAF CCCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O 299816571 GMMYGJFWVOLLIX-QMGXLNLGSA-N 286.302 -1.892 0 1 CAAF CC(=O)[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 2356322372 XBPHQASFDKGYPZ-VVSDMCKJSA-N 294.256 -3.171 0 1 CAAF Nc1nncc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49020593 ROKFJKIUAHNTIS-UZRKRJFESA-N 267.245 -1.980 0 1 CAAF O=C([C@@H](O)[C@H](O)COP(=O)(O)O)[C@H](O)CO 59207462 UZYFNQCWJLIAKE-KODRXGBYSA-N 260.135 -3.260 0 1 CAAF in-vitro NS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 66124306 PHTDYYFDBIUKPL-FPRJBGLDSA-N 259.236 -3.994 0 1 CAAF C[C@@]1(C(=O)O)NN=C(P(=O)(O)O)[C@@H]1C(=O)O 169336175 CBZXILMOHNABON-GESIXKRJSA-N 252.119 -1.375 0 1 CAAF Nc1ncnc2c1ncn2C[C@@H](O)CP(=O)(O)O 1911578135 TYEZRQOESRUYMC-RXMQYKEDSA-N 273.189 -1.053 0 1 CAAF Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 17061670 OHFMYSNQKZBRNM-FNCVBFRFSA-N 256.258 -1.880 0 1 CAAF O=c1ccn([C@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 17378672 MUSPKJVFRAYWAR-GVYWOMJSSA-N 260.271 -2.135 0 1 CAAF Nc1ccn([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)c(=O)n1 25966029 CYPHPJJDNFGJCZ-SHYZEUOFSA-N 272.217 -1.318 0 1 CAAF Nc1nc2c(ncn2C[C@@H](N)[C@H](O)CO)c(=O)[nH]1 26499934 IWURQOALOLTQBH-RFZPGFLSSA-N 254.250 -2.618 0 1 CAAF N[C@@H](CCSC[C@@H]1C[C@@H](O)[C@H](O)O1)C(=O)O 45351473 IUNYEYCPMAEUHT-XZMZPDFPSA-N 251.304 -1.010 0 1 CAAF COc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl 49014238 FZHJSGWIOBIBLU-VPCXQMTMSA-N 292.675 -1.483 0 1 CAAF C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)NCC(=O)O 59066010 VWEWCZSUWOEEFM-PHDIDXHHSA-N 274.277 -2.845 0 1 CAAF in-vitro OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 103107239 PUQSUZTXKPLAPR-SYLRKERUSA-N 286.280 -1.642 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O 1483030 VFKHECGAEJNAMV-LAHCRNKXSA-N 251.246 -1.564 0 1 CAAF OC[C@]1(O)C[C@H](NCc2cccnc2)[C@H](O)[C@H](O)[C@@H]1O 25993872 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O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)cc1F 5640698 IXEMCZVSTHJQAY-CCXZUQQUSA-N 260.221 -2.049 0 1 CAAF NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 15261541 BBAYFIRFVORJLJ-BQBZGAKWSA-N 261.278 -1.513 0 1 CAAF OCC(CO)N[C@H]1C[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 25994770 LWJUMCBIHCZWBT-LSFGRMBMSA-N 251.279 -3.607 0 1 CAAF Nc1nc2c(ncn2CC2[C@H](CO)[C@H]2CO)c(=O)[nH]1 28757054 BPAVMDWVIZKXEB-BQBZGAKWSA-N 265.273 -1.451 0 1 CAAF Cc1cn([C@@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n(N)c1=O 29242173 AGCRVQHTTUNERH-RNJXMRFFSA-N 259.237 -1.350 0 1 CAAF NNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 33503624 AURFZFSFOHBPNJ-KCGFPETGSA-N 281.272 -1.672 0 1 CAAF C[C@@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H](O)[C@H]1O 34508388 NQHXKPPRDVOFFJ-VQMAVXFHSA-N 257.242 -1.001 0 1 CAAF O=c1[nH]nc(O)c2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49019940 LUMXZYBAGBPFNY-IOSLPCCCSA-N 283.240 -1.958 0 1 CAAF O=C1N=CN=C2[C@@H]1N=C[C@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169319640 QOFDUOCCTQTPBS-TYBBVSITSA-N 267.241 -2.453 0 1 CAAF O=C(NCC(F)(F)F)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169340760 LXPINBJVPAUTCY-CXNFULCWSA-N 289.206 -2.493 0 1 CAAF O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 253637790 LFOASNAQEMQCAC-QWQWKMKNSA-N 297.307 -1.741 0 1 CAAF C[C@H](O)[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257781296 ZLXYJEYKAQYNPV-GZEDDAQLSA-N 252.263 -2.428 0 1 CAAF endogenous,in-man CC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356601257 PGZALFYZAFKNTP-QUIJIENNSA-N 264.274 -1.830 0 1 CAAF O=C(O)[C@H](O)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356699266 MBXBJVLZAFBKPT-DTJAAUDXSA-N 296.272 -2.971 0 1 CAAF CC(=O)n1c(=O)c(C)cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c1=O 2356716143 DOYZPOPPDQRFPK-BBBLOLIVSA-N 284.268 -1.381 0 1 CAAF Cc1c(O)c(O)cc[n+]1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5521651 RYWYYPYGPHEYCG-CDEVMZEPSA-O 258.250 -1.695 0 1 CAAF O=C1N=CN=C2C1=NC=[N+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 12078519 UGLTUMSCGVOGRU-KQYNXXCUSA-N 267.221 -3.112 0 1 CAAF biogenic,in-vitro O=c1[nH]cnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12 17217038 WKDMPDYUJKSXBW-VCDKAQMESA-N 267.241 -1.595 0 1 CAAF C[C@@H](O)C(=O)SC[C@H](C(=O)O)[C@@H](N)C(=O)O 26278989 DWPTUFGRYYIXHG-MROZADKFSA-N 251.260 -1.260 0 1 CAAF in-vitro,metabolite COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 31897036 KWNLCXYORSLHIP-FJFJXFQQSA-N 288.260 -2.788 0 1 CAAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C1=NC1 17221618 BIIZWMXEQROORM-DJLDLDEBSA-N 267.241 -2.020 0 1 CAAF N[C@H]1[C@@H](C(=O)O)CN[C@H](NC(=O)C(F)(F)F)[C@H]1O 26579272 AFCPKHCUGVUUKF-NEEWWZBLSA-N 271.195 -2.017 0 1 CAAF Nc1ccn(C[C@@H]2CO[C@H](P(=O)(O)O)O2)c(=O)n1 27105846 VSWPFCFJQRXDIO-XRGYYRRGSA-N 277.173 -1.298 0 1 CAAF N[C@@H](CCSN[S@](=O)C[C@H](N)C(=O)O)C(=O)O 263621232 XTMCQXZWONKOFP-QJBRIOCBSA-N 285.347 -1.898 0 1 CAAF in-vitro N=c1[nH]c2nc([C@@H](O)[C@H](O)CO)nc-2c(Cl)[nH]1 586891407 QIMYHAVCUVULRX-FONMRSAGSA-N 259.653 -1.243 0 1 CAAF C[C@@H](NC(=O)[C@@H](N)CNC(=O)C=CC(N)=O)C(=O)O 2356639632 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COc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 26156463 UHDHPZSWPSECPT-SJNFNFGESA-N 296.287 -1.913 0 1 CAAF COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OCC(N)=O 653816393 KPSGGOODLOMOQH-SZKDQXIBSA-N 273.245 -2.812 0 1 CAAF CCOc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5822981 RWJGXFUGIXPYLD-YEPSODPASA-N 272.257 -1.424 0 1 CAAF NC(=O)Cc1c(N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13473646 CAFZZBKCIVVMFZ-VPCXQMTMSA-N 272.261 -2.895 0 1 CAAF OC[C@]1(O)C[C@H](NCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 25992786 OWHANSQDQANFQZ-YYFQZIEXSA-N 297.351 -1.603 0 1 CAAF Nc1ncnc2ncn([C@@H]3C[C@H](O)[C@@H](O)[C@@H](CO)O3)c12 26001056 MKSXPFBINRHJEC-VOQBNFLRSA-N 281.272 -1.590 0 1 CAAF CNc1cn([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 29345148 VOLNGEAGCNDJOZ-VCGXYPBASA-N 271.273 -2.147 0 1 CAAF CNc1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl 49785392 FAFSLFRWXBEMGY-UZRKRJFESA-N 291.691 -1.450 0 1 CAAF Cn1c(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O 103563541 BUVXBADQXXIXGF-KQYNXXCUSA-N 298.255 -2.553 0 1 CAAF biogenic,in-vitro CC(C)(C)C(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 299807650 WJUVYOLWSPRZTM-SVSWQMSJSA-N 277.317 -2.009 0 1 CAAF NCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 2178319807 ACYIXPATRLMHEU-KSSYENDESA-N 285.296 -1.676 0 1 CAAF C[C@@H]1[C@H]2O[C@@]3(O)O[C@H]1[C@@H]1[C@H](O)NC(=N)N[C@@]1([C@@H]2O)[C@H]3O 2356430255 RMAHGNDIHNOZMD-DPJXPGNCSA-N 287.272 -3.397 0 1 CAAF Nc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12 4821764 UGBOLVVJCMKMDN-PERBPWGJSA-N 267.245 -1.980 0 1 CAAF N[C@@H](CCC(=O)SC[C@H](N)C(=O)O)C(=O)O 6620290 WYPPJURMNVTTGD-WHFBIAKZSA-N 250.276 -1.150 0 1 CAAF in-vitro NN1C(=O)N[C@]2(O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C1=O 6753362 KLJXQBRQPPSXPZ-POLWSVIISA-N 263.206 -4.418 0 1 CAAF C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)N)C(=O)O 13540994 IPZQNYYAYVRKKK-GJMOJQLCSA-N 257.290 -1.086 0 1 CAAF Nc1ncnc2c1nnn2[C@@H](CO)CC(CO)CO 27526098 FLTXVQZXNNVENW-SSDOTTSWSA-N 268.277 -1.672 0 1 CAAF N=C(N)NCCC[C@H](NC(=O)[C@H](N)CC(N)=O)C(=O)O 33976926 NPDLYUOYAGBHFB-RITPCOANSA-N 288.308 -2.978 0 1 CAAF endogenous,in-man OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2ncccn2)n1 40939310 XFXVFBWVKDROMW-IWSPIJDZSA-N 266.257 -1.386 0 1 CAAF CC(=O)OC[C@@H](CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 95564969 WOXRFOGJAFXBAH-QFLRJNDWSA-N 296.272 -3.273 0 1 CAAF COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CC(N)=O 96921280 PQMRWSJXQOHQPH-JGVFFNPUSA-N 283.288 -2.187 0 1 CAAF NC(=S)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 169315817 YNMCVZSKLXSQRW-DBRKOABJSA-N 276.339 -1.069 0 1 CAAF CO[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](n2cncn2)[C@@H]1O 169335925 VWOKIGADTZCKJC-WCTZXXKLSA-N 295.188 -1.339 0 1 CAAF C[C@H]1[C@@H]2O[C@]3(O)O[C@H]1[C@@H](O)[C@@]1(NC(=N)N[C@H](O)[C@@H]21)[C@@H]3O 1857613450 RMAHGNDIHNOZMD-VJTQMHHJSA-N 287.272 -3.397 0 1 CAAF CC(=O)N[C@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO 5160513 NKENBBIXEGPQLS-FACSAILSSA-N 290.272 -3.100 0 1 CAAF Nc1cc(-c2cncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ncn1 49109467 MOMDDTLUPFPMPY-HKWIRBFKSA-N 293.283 -1.466 0 1 CAAF O=C(O)C(=O)C[C@@](O)(CO)COP(=O)(O)O 59066653 JIKBULJEVPQGOT-ZCFIWIBFSA-N 258.119 -2.137 0 1 CAAF in-vitro CCOCc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 169708246 IVOLNKFVMNSOJV-SDNRWEOFSA-N 284.268 -1.209 0 1 CAAF O=C(O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)C(=O)O 263614275 FJYQVOPLAANXAB-YCAKELIYSA-N 290.117 -3.284 0 1 CAAF in-vitro C[C@@H]1[C@H](O)C[C@]2(O)[C@@]13C[C@@H](OC3=O)[C@@]1(O)C(=O)OC[C@@]12C 2356385727 WTRBOVBRHQDLNX-IHQMVILJSA-N 298.291 -1.272 0 1 CAAF CO[C@@]12CO[C@H]([C@H](O)CO)[C@@H](O1)[C@H](NC(C)=O)[C@@H](O)C2 2356527316 CRVSAJMTVQPPLV-HDYISPSHSA-N 291.300 -2.264 0 1 CAAF Cc1cc(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1 8829494 YTXIGTCAQNODGD-YYHQMBLXSA-N 286.280 -1.121 0 3 CAAF C[C@@H](N)C(=O)NC[C@H](O)[C@@H]1O[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O 26398461 BLJHGKBEELKOCL-ZLSXHNQQSA-N 292.288 -3.225 0 1 CAAF NS(=O)(=O)c1ccc(CNc2nc(=O)[nH]c(=O)[nH]2)cc1 28376562 DXALOHWMJGKTBS-UHFFFAOYSA-N 297.296 -1.282 0 1 CAAF O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2CNC[C@@H]2C1=O 49050767 CCDRHGDAQUPXLF-YIZRAAEISA-N 278.268 -1.390 0 1 CAAF NCCCC[C@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617770 MEFNTMKESSGLSP-JGVFFNPUSA-N 274.321 -1.722 0 1 CAAF endogenous,in-man OC[C@@H]1O[C@H](O[C@H]2[C@H](O)O[C@@H](CO)[C@H]2O)[C@@H](O)[C@@H]1O 238736698 YKHKYDDELRYDNQ-FUYUSDPUSA-N 282.245 -4.119 0 1 CAAF CCN(CC)C(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253682224 BJKQYRKHAHKCHM-NDTZHAIFSA-N 277.317 -1.913 0 1 CAAF N=C1N=C2[C@H](N=CN2[C@H]2CC[C@H](CO)O2)C(=O)N1 377423471 IXQZTEWOWMBRDZ-QYNIQEEDSA-N 251.246 -1.341 0 1 CAAF O=C1CN(C[C@@H]2N[C@H]3CCCC[C@H]3NC2=O)CCN1 618013108 IENKSNLTJLQXNK-AXFHLTTASA-N 266.345 -1.183 0 1 CAAF O=C(O)C1=CC=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1 2356849760 PXQJBZQERZRNER-ZYUZMQFOSA-N 257.242 -1.734 0 1 CAAF CC(C)[C@H](N)C(=O)N1C[C@H](O)C[C@@H]1[C@@H](O)C(=O)O 13887242 LVPRWBKBBIOABT-LURQLKTLSA-N 260.290 -1.623 0 1 CAAF COC(=O)[C@@H](COC(C)=O)NC(=O)[C@H](N)CC(=O)O 27654968 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C[C@@H]1O[C@@H](N[C@@H](CCCCN)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 653819680 QXRBMLKKQDTRHJ-XBJGVBRDSA-N 292.332 -2.014 0 1 CAAF O=C(O)C[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356673975 XBHPIDRJPMHODV-URRBIDCSSA-N 282.245 -3.362 0 1 CAAF O[C@@H]1[C@@H](O)[C@H](O)CN(Cc2ccccc2)C[C@H]1O 40455140 BNKDZUBTWKOJBR-NDBYEHHHSA-N 253.298 -1.054 0 1 CAAF O=C(NCC(F)(F)F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 58609244 LXPINBJVPAUTCY-VOQCIKJUSA-N 289.206 -2.493 0 1 CAAF O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1C[C@H](O)CN1 85911842 GUEWQMQDXXTGGY-VWYRDBLRSA-N 293.272 -3.948 0 1 CAAF in-man OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 238755110 ODBYQUUVPXHMFN-ZQQMDDRMSA-N 282.245 -4.119 0 1 CAAF CC(=O)NCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 299820700 IFVLAMYMDWAHOK-HOQQJHGQSA-N 278.261 -3.961 0 1 CAAF OC[C@@H]1O[C@@H](OC[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O 3650244 NHJUPBDCSOGIKX-ZYWBIDCJSA-N 254.235 -3.844 0 1 CAAF endogenous,in-man 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N=C(N)NCCC[C@@H](C(=O)O)N1C(=O)CNC1=O 71754179 UOKVTLQSTVQVEO-YFKPBYRVSA-N 257.250 -1.745 0 1 CAAF endogenous,in-vitro C[C@@H]1N[C@](CO)(CNC(=O)CN)[C@H](O)[C@@H](O)[C@@H]1O 253637528 VXXSTHJKVGNUFG-SSEFDENASA-N 263.294 -4.133 0 1 CAAF O=c1nc(O)c(CO)cn1[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O 253688646 BMGFRCQWFBQPLV-ZLNHGNLKSA-N 272.257 -2.284 0 1 CAAF Nc1ncnc2c1ncn2[C@H](CO)OC(CO)CO 1438498 BZOVHPRDLVWHRY-ZETCQYMHSA-N 269.261 -1.731 0 1 CAAF COC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O 26970324 QQBMUXYOGUWFAJ-NGELQDPLSA-N 279.300 -1.079 0 1 CAAF O=c1ccn([C@@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 29238452 BQYSRVKNOCYLRT-SQEXRHODSA-N 258.230 -2.809 0 1 CAAF C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O 39800473 DWYAUVCQDTZIJI-VZFHVOOUSA-N 277.277 -3.239 0 1 CAAF in-vitro O=c1[nH]cnc2c(C[C@@H](CO)NC(CO)CO)c[nH]c12 87613262 QTLOYTZWJFRGPH-QMMMGPOBSA-N 282.300 -1.903 0 1 CAAF O=C(Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 253683018 DCOSGHYDXOSEHQ-RHZHCTOVSA-N 297.307 -1.855 0 1 CAAF C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O 12496098 MSFSPUZXLOGKHJ-LEISLEKSSA-N 251.235 -2.758 0 1 CAAF in-man,metabolite Nc1ncnc2c1nnn2[C@H]1C[C@H](CO)[C@H](O)[C@@H]1O 4830531 XKNNLGAIRDUJOQ-HETMPLHPSA-N 266.261 -1.921 0 1 CAAF C[C@@H]1O[C@](CO)(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 5551697 KFCSMTRZGREXSN-YRCUVVFSSA-N 281.272 -1.806 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN[C@@H]1[C@@H]2O 28864988 BTFLGXGCFRVEPF-ZGUVBZSNSA-N 278.272 -1.999 0 1 CAAF OCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 45371564 BHGZOVXPACYZLI-ZEBDFXRSSA-N 261.234 -3.257 0 1 CAAF COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O 49048957 KDLPGKIZDNSZPG-YZDIHIQWSA-N 260.242 -1.889 0 1 CAAF O=C(CO)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169345194 ODCQEGDEPOKATJ-QCFOWSJWSA-N 251.235 -4.063 0 1 CAAF N=c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nccc(O)c12 253752202 KGTKBMUJIXHQHA-WJOUQXRDSA-N 294.267 -1.772 0 1 CAAF CC=C[C@H](O)[C@H](O)C=CC(=O)OC[C@H]1COC(=O)[C@@H]1O 2356523900 JHQCSIROSIRYBV-UXCLJVHYSA-N 286.280 -1.082 0 1 CAAF NC1=C2N=CN([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H]2NC=N1 2356831009 JLEDYCNIWKWDLK-YMNCXTEUSA-N 269.261 -3.145 0 1 CAAF N[C@@H](Cn1c(=O)ccn(CC(=O)O)c1=O)C(=O)O 13677276 LHILPKNXWWAWKH-YFKPBYRVSA-N 257.202 -2.494 0 1 CAAF C[C@@]12C(=O)NC(=O)N[C@@H]1[C@H]1NC(=O)NC(=O)[C@@]12C 34148243 ASJWEHCPLGMOJE-ZRTPLJNASA-N 252.230 -1.571 0 1 CAAF in-vitro CC(=O)NCS[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 38599015 DSTLKPZPAMHSBO-VDTAYCBBSA-N 251.304 -1.359 0 1 CAAF OC[C@H]1O[C@]2(N[C@H](O)CN=C2O)[C@H](O)[C@@H](O)[C@@H]1O 45340198 PDBGJSFWRCBNGD-CECBSOHTSA-N 264.234 -3.965 0 1 CAAF CCOC(=N)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 48998595 TWCGLLOGIJJUGJ-IBNKKVAHSA-N 272.261 -1.749 0 1 CAAF Cc1cc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)o1 2356706277 AJQPXMGLDMXYMI-MFQRKTBASA-N 261.230 -2.278 0 1 CAAF NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[CH]C=C1 2356821946 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in-vitro O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@]12CCCO2 1772607273 HZCBTQNWTKRAGQ-DLYFRVTGSA-N 284.268 -1.251 0 1 CAAF O=c1c2nc[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356347432 PYDYQIZPDUHKRL-SEXAQLQKSA-N 299.243 -3.513 0 1 CAAF N=C1NC(=O)[C@H]2NC(=O)C(=CC(=N)C(=O)O)N=C2N1 2356515736 XOFZXRMASXKGBM-BYPYZUCNSA-N 264.201 -2.474 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@H](NC2COC2)[C@H]1O 2356696655 JOQAFHHYDLXNRV-XHNCKOQMSA-N 266.319 -2.348 0 1 CAAF C[C@@H](O)CC[C@@H]1C[C@@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12 34429406 AITZGXDKERIISX-YUQPVLSZSA-N 261.318 -1.953 0 1 CAAF CO[C@@H]1O[C@@H](O)C[C@@]2(O)[C@H](O)C[C@](C)(OC(C)=O)[C@@]12O 95910127 XBRNTTFVNNKQAM-MOCCIAMBSA-N 292.284 -1.754 0 1 CAAF biogenic,in-vitro O=C1NC=C[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 104377630 FHWQHJHJIXDREE-NGXHYNHISA-N 261.230 -3.185 0 1 CAAF in-man N#C[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O 149188521 IFNZBPOTTLVKSI-VPCXQMTMSA-N 268.229 -2.885 0 1 CAAF OCC1(CO)COC(C(CO)(CO)CO)OC1 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CN(C)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28965892 DEGJHPCQOUIIID-UUOKUNOPSA-N 287.272 -2.786 0 1 CAAF Nc1nc2nc(C[C@@H](O)C(=O)O)c(=O)[nH]c2c(=O)[nH]1 238754248 CFFJKEIFNMDYED-GSVOUGTGSA-N 267.201 -2.423 0 1 CAAF C[C@@H]1O[C@H](O)C[C@@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]12 2356455879 KQQPVDNYGOQDHJ-UWCHLDKKSA-N 292.284 -2.295 0 1 CAAF N[C@@H](CS[C@H]1C=C([C@@H](N)C(=O)O)ON1)C(=O)O 12501421 BKLXHXYNMPKLBR-ZXEDONINSA-N 263.275 -1.712 0 1 CAAF in-vivo OCC(CO)N[C@H]1C[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 25994789 LWJUMCBIHCZWBT-GVECUJGRSA-N 251.279 -3.607 0 1 CAAF O=c1[nH]cnc2c1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 38321449 ZWTNXGIZBOQCAJ-KQYNXXCUSA-N 270.245 -2.602 0 1 CAAF in-vivo NC1=NCN([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc21 49015781 HMAOYRDPJWFYKD-CRKDRTNXSA-N 269.261 -2.669 0 1 CAAF NC(=O)c1ncn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1N 49017575 RTRQQBHATOEIAF-ZUAPJGPHSA-N 258.234 -2.824 0 1 CAAF C/C=C\[C@H](O)[C@H](O)/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O 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CAAF O=c1cc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 102219759 IIBRCFNAIIZNOC-YXZULKJRSA-N 260.202 -3.146 0 1 CAAF OCC(CO)(CO)CO[C@H]1OCOCC1(CO)CO 2356630919 KESFYYSDLKXCPJ-VIFPVBQESA-N 282.289 -2.732 0 1 CAAF OC[C@H]1O[C@@H](Nc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 4007987 LKZGXPMJCWRGTC-LDMBFOFVSA-N 255.270 -1.102 0 1 CAAF O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](CP(=O)(O)O)C1 12502315 BKLICLLAHMTUPK-SKHQTKALSA-N 270.174 -1.888 0 1 CAAF O=c1[nH]c(=O)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 16051973 UBORTCNDUKBEOP-BDXYJKHTSA-N 284.228 -2.976 0 1 CAAF in-vitro O=C1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O 24982350 KRKSNZJFCXFNFF-WRWGMCAJSA-N 266.297 -1.470 0 1 CAAF in-vitro OC[C@H]1N[C@@H](c2cc3ncnc(O)c3[nH]2)[C@H](O)[C@@H]1O 62178719 XIBDGTRJHKULKB-KDDQHCCQSA-N 266.257 -1.610 0 1 CAAF O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 2356317003 JPTRNFAYXMBCLJ-HTPUFBNKSA-N 290.161 -3.899 0 1 CAAF Nc1ccccc1CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356552771 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O=C1CN2CCN3CC(=O)NC(=O)[C@H]3[C@@H]2C(=O)N1 19364866 CLECXPZAFASKTB-HTQZYQBOSA-N 252.230 -3.346 0 1 CAAF NC(=O)C[C@@H](NC(=O)CP(=O)(O)O)C(=O)O 28898696 DDKQZYWRWCFCJX-GSVOUGTGSA-N 254.135 -2.391 0 1 CAAF C[C@](O)([C@H](O)CO[PH](O)(O)O)[C@H](O)CC(=O)O 36159394 NNNGSXAZIPNULY-WYDQCIBASA-N 276.178 -2.663 0 1 CAAF O=c1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 38321747 PFUVWXNGEZZGDC-JXOAFFINSA-N 268.229 -2.269 0 1 CAAF Cn1c(=O)n(CC(N)=O)c(=O)n(-c2ccccc2)c1=O 64645632 IDWRFOVNSKEBPB-UHFFFAOYSA-N 276.252 -1.817 0 1 CAAF CCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O 96902639 DJHNPYOORSIIJS-GKROBHDKSA-N 262.262 -1.783 0 1 CAAF NC[C@]1(O)CC[C@H](C(=O)N[C@@H](CO)C(=O)O)NC1=O 2356523235 LAMTZXSTYMUUFA-GOZTUDAPSA-N 275.261 -3.484 0 1 CAAF OC[C@H]1O[C@@H](c2n[nH]c3cncnc23)[C@H](O)[C@@H]1O 29571783 OGBPXKPYHVPAOL-KBHCAIDQSA-N 252.230 -1.493 0 1 CAAF Cc1cn([C@H]2CO[C@@H](COC(=O)[C@H](C)N)O2)c(=O)[nH]c1=O 40848070 NEFRONREPBVMMA-DJLDLDEBSA-N 299.283 -1.393 0 1 CAAF OC[C@H]1O[C@H](n2ncc3c(NO)ncnc32)[C@H](O)[C@@H]1O 49055102 CYDCUNDPCHVQPU-IBNKKVAHSA-N 283.244 -1.761 0 1 CAAF O=C1N[C@H](CO)C=CN1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49114585 JUJHLFFBRZXSTL-CBHQDSPSSA-N 260.246 -2.675 0 1 CAAF O=P(O)(O)OC[C@@H](O)[C@H](O)[C@H](O)C(O)=C(O)O 69480526 BGVSOTZXOHBCMV-UZBSEBFBSA-N 276.134 -1.979 0 1 CAAF endogenous,in-vitro OC[C@H](O)CO[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@]1(O)CO 2356523911 JOKFCZVUUMLXSM-JITZTYRVSA-N 254.235 -4.456 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2C=C[C@@H](O)C[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356654647 FSZLXNSBZLJIOC-DRELSCCUSA-N 292.284 -3.147 0 1 CAAF OC[C@H](O)[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 254096513 UWYXADYVSWKWAX-JQPUBBMISA-N 286.280 -1.774 0 3 CAAF Nc1ccn([C@@H]2C=C(CCO)[C@@H](O)[C@H]2O)c(=O)n1 3834084 FYJFLHTVHDZPEK-QNSHHTMESA-N 253.258 -1.589 0 1 CAAF NC1[C@H](O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@@H]1O 4095615 AYESCHMRXGYEFV-UYSNGIAKSA-N 259.151 -3.751 0 1 CAAF in-vitro Nc1cc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 5973882 CZFUQKNOFZPABS-LKEWCRSYSA-N 266.257 -1.053 0 1 CAAF CC(=O)N[C@@H]1[C@H](N)C=C(C(O)O)O[C@H]1[C@@H](O)[C@H](O)CO 13802909 BSRIIAAKUJTNQY-MHEFBVQGSA-N 292.288 -3.874 0 1 CAAF Nc1c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1F 49016740 SQBSPPXPSOBAQK-GUJHRGIASA-N 278.211 -1.680 0 1 CAAF N[C@@H](CSC[S@@](=O)C[C@H](N)C(=O)O)C(=O)O 85649420 TYJNCSRAIYEKGP-HOSYJWJASA-N 270.332 -1.750 0 1 CAAF COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O[C@@H](C)C(N)=O 653817177 RZHURBJBAWNSCR-FWDZIHJBSA-N 287.272 -2.424 0 1 CAAF O=C(c1ccco1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356416121 JDGRHJLOLKKFQC-VFOGPMAISA-N 258.226 -1.695 0 1 CAAF O=C(CCO)OCC=C1O[C@H]2CC(=O)N2[C@H]1C(=O)O 2356660548 OJWOXGIXOCXNJM-WCBMZHEXSA-N 271.225 -1.162 0 1 CAAF N=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)cnn12 2356666812 DOBVUNYQLACHMP-KVPKETBZSA-N 267.245 -2.309 0 1 CAAF C[C@](O)(CO)[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356688106 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CC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O 27205730 IGBNZEFRWYEZBV-UHFFFAOYSA-N 277.106 -1.486 0 1 CAAF O=C(O)C[C@@H](C(=O)O)N1C[P@@](=O)(O)CC1=O 45347208 LJIIOYZIUZTSEE-BYPYZUCNSA-N 251.131 -1.016 0 1 CAAF C[N+](=O)NCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 410428637 UKNQHANFSUKARD-RLMOJYMMSA-N 253.231 -3.326 0 1 CAAF endogenous,in-man O=C1C[C@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O 2356343867 WBHJALJLPRKCBI-WNJXEPBRSA-N 272.146 -3.118 0 1 CAAF COc1nc(N)c(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 9703604 KWNLCXYORSLHIP-ICKFSKTQSA-N 288.260 -2.788 0 1 CAAF CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 17212575 ZQTYBMPVJXKDAO-BDNRQGISSA-N 288.256 -2.453 0 1 CAAF Nc1ccn([C@@H]2CSC(CO)(CO)O2)c(=O)n1 28225155 VDMALRWWUQWBKD-ZETCQYMHSA-N 259.287 -1.232 0 1 CAAF COP(=O)(CC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)OC 58549805 VJGSLDBESSGXKA-HELCCPGDSA-N 286.217 -2.093 0 1 CAAF O=P(O)(O)OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O 100042828 BGVSOTZXOHBCMV-PZGQECOJSA-N 276.134 -1.979 0 1 CAAF endogenous,in-vitro C[C@H](O)[C@H](O)[C@@H]1C[C@H](O)[C@]2([C@@H](C)O)C[C@@H](O)[C@H](O1)O2 238763607 VWXIKZXIGRXSSR-CNHOQXSWSA-N 278.301 -1.895 0 1 CAAF OC[C@@]1(O)[C@H]2OC(Nc3ccccc3)=N[C@@H]2[C@@H](O)[C@H]1O 253694962 WWMAKEJMUWTUCR-YFVNTRNASA-N 280.280 -1.319 0 1 CAAF OC[C@H]1O[C@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 12153641 WXTPOHDTGNYFSB-GCHJQGSQSA-N 288.252 -1.724 0 1 CAAF endogenous,in-man Nc1nc2c(ncn2[C@@H]2[C@H](F)[C@H](CO)[C@H]2CO)c(=O)[nH]1 28224522 NHBXIKXUPZPSNZ-UNGCPHIMSA-N 283.263 -1.188 0 1 CAAF O=C1N[C@@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F 43205137 VUDZSIYXZUYWSC-XZBKPIIZSA-N 268.216 -1.567 0 1 CAAF O=C(O)C[C@H](NC(=O)C[P@](=O)(O)CC(=O)O)C(=O)O 45352632 PEEDSLMOZKNZER-BYPYZUCNSA-N 297.156 -1.615 0 1 CAAF Cc1cn([C@@H]2O[C@H](CN)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 82015474 YBBIIOBCZJDIEH-JAGXHNFQSA-N 257.246 -2.577 0 1 CAAF N=C(N)NCCC[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)C(=O)O 95617725 AZDCVMCXGLWYHN-FXQIFTODSA-N 287.320 -2.458 0 1 CAAF endogenous,in-man C[C@@H](O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 169318337 DJUZHNZMVHIRPJ-WYZVBNRESA-N 281.272 -1.592 0 1 CAAF C[C@@H]1S[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O 253634229 RFHOBTPAYCNVAC-YJRYQGEOSA-N 260.204 -1.360 0 1 CAAF Cn1cnc2c(c1=O)[n+](C)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299818256 PKJLROXDYFIEIP-WOUKDFQISA-N 297.291 -2.829 0 1 CAAF O=c1ccc(O)nn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356748635 MTDDCSAIAGUEFP-GSSDFFMRSA-N 274.229 -3.079 0 1 CAAF O=C1CN(CCCP(=O)(O)O)C[C@@H](C(=O)O)N1 13650405 BGMDOGUTYBDHSS-LURJTMIESA-N 266.190 -1.561 0 1 CAAF OCC(CO)N[C@H]1C[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 25994784 LWJUMCBIHCZWBT-KRGXIBIPSA-N 251.279 -3.607 0 1 CAAF Nc1ncnc2c(C[C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c12 27081884 QIGOFLTZTAXOMN-HJGGDWJDSA-N 279.300 -1.863 0 1 CAAF N[C@H](CCC(=O)NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)O 100771078 NPKNLZYTSOWNFP-QYNIQEEDSA-N 259.262 -2.456 0 1 CAAF endogenous,in-vitro O=C1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 256695512 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OC[C@@H](O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 1857626335 UWYXADYVSWKWAX-JOLBHGKHSA-N 286.280 -1.774 0 1 CAAF Nc1ncnc2c1nnn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O 3832334 MKYLDGSBJBSNFN-NJUXHZRNSA-N 264.245 -2.001 0 1 CAAF O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1Cl 6524120 NEJVFDJYSZDPCD-GCJQMDKQSA-N 280.639 -1.221 0 1 CAAF O=C1C[S@@](=O)C=CN1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 40786031 WUEXTQUBBURITC-QNCOWEJVSA-N 263.271 -2.513 0 1 CAAF O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](CP(=O)(O)O)O1 96142656 UOPYFOQOJAFFKM-HHJANIIPSA-N 272.146 -2.552 0 1 CAAF OC[C@H]1O[C@H]2OC[C@]3(O)[C@H](O)CO[C@@H]3O[C@@H]2[C@@H](O)[C@@H]1O 139488907 KPCWJVBMVFRAMY-BWBIBXAZSA-N 294.256 -3.711 0 1 CAAF C[n+]1c2n(c3nc(N)[nH]c(=O)c31)[C@@H]1O[C@@H](C2)[C@@H](O)[C@@H]1O 195497783 FDFZKASDRVJQKI-FTCMTTLMSA-O 280.264 -2.693 0 1 CAAF Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl 299809172 GWPPUQWJIATROB-JBBNEOJLSA-N 275.692 -1.246 0 1 CAAF C[N+](=O)NCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 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CC(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O 28007452 QHXUBJIEVLQAKR-BQBZGAKWSA-N 262.262 -1.783 0 1 CAAF O=C(O)c1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O 231508119 OGFQCMFLQIYVSQ-KLBPJQLPSA-N 286.236 -1.092 0 1 CAAF NC1=C2N=CN([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H]2NC=N1 2356831008 JLEDYCNIWKWDLK-YCJVILLRSA-N 269.261 -3.145 0 1 CAAF C[C@H](N[C@@H](CCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O 13599928 QGZQLDTWDPQTFE-CIUDSAMLSA-N 287.316 -1.158 0 1 CAAF Cn1c(=O)nc2n(c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2 31519915 DWLTVXYJYDFYTQ-ARQDHWQXSA-N 257.202 -3.046 0 1 CAAF O=C(O)[C@H]1C[C@](O)([C@]2(O)OC[C@@H](O)[C@H]2O)C(O)=N1 100772469 FLVJBXHFHKVHJN-QAOGYTQISA-N 263.202 -3.029 0 1 CAAF endogenous,in-man N=C(N)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C2=NC=NC(=O)[C@H]12 169320652 XCPMGBZWPXVNTP-JQCXWYLXSA-N 293.283 -1.827 0 1 CAAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2nccn2C)[C@@H]1O 2356564733 AHAFPFQOPCUESA-NRUUGDAUSA-N 298.343 -1.599 0 1 CAAF CC(=O)OC[C@H](CO)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15259174 WOXRFOGJAFXBAH-JYRVZRIJSA-N 296.272 -3.273 0 1 CAAF C[C@@H](O)[C@H](CP(=O)(O)O)OCn1ccc(=O)[nH]c1=O 33493272 XQUPARGRIIVVEG-RQJHMYQMSA-N 294.200 -1.562 0 1 CAAF O=C(O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 137366996 LTGWOUXMVWPYGH-UALZLMCPSA-N 296.228 -3.835 0 1 CAAF Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356726857 YGSIRXHFAUFUEJ-ULHKAFAUSA-N 288.252 -1.873 0 1 CAAF CNS(=O)(=O)NNS(=O)(=O)c1ccccc1 1633322 PLJBELBHXISDDQ-UHFFFAOYSA-N 265.316 -1.066 0 1 CAAF OC[C@H]1O[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@@H](O)[C@@H]2O)[C@@H]1O 27990190 UBZKRZZOBAAKDP-PHARETLGSA-N 295.288 -4.912 0 1 CAAF CC(=O)N[C@@H]1[C@H](N)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO 28006289 NKENBBIXEGPQLS-OLBICGFXSA-N 290.272 -3.100 0 1 CAAF CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O 33832402 JHZXMTZJWGLQRP-PMZAMSJHSA-N 280.229 -2.542 0 1 CAAF biogenic,in-vitro CC(C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O 49089455 IVLPCTOYHSMWHN-XVKPBYJWSA-N 285.300 -1.312 0 1 CAAF CO[C@H](O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO 58631497 FURNYGCGTCIRPM-GBMPTNJUSA-N 260.246 -2.177 0 1 CAAF in-vitro C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CC(=O)O1 2356442614 JZQKZQUAXUPXEV-LBCGFRKSSA-N 276.241 -2.368 0 1 CAAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OS(=O)(=O)O 14976491 GADHYZJXRIWMHM-PZRMXXKTSA-N 290.315 -2.024 0 1 CAAF Nc1nc2c(ncn2[C@H](CO)OCCO)c(=O)[nH]1 27755317 QKJXEIAQNHPCEC-YFKPBYRVSA-N 255.234 -1.798 0 1 CAAF Nc1ncnc2c([C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)n[nH]c12 29339074 OIHSRNHBGQHPCR-YNXBPMCQSA-N 266.261 -2.338 0 1 CAAF N=C(N)NCCC[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O 34018759 JSLGXODUIAFWCF-PHDIDXHHSA-N 288.308 -2.978 0 1 CAAF endogenous,in-vitro Nc1cc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1N 48998103 UTVYRLCIIIIABF-HUQDZECVSA-N 297.271 -2.895 0 1 CAAF Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nnc12 49785752 RYBMKZZZRACCSO-KVTDHHQDSA-N 268.233 -2.745 0 1 CAAF N=C(N)c1nn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(N)c1C(=N)N 299809259 KUFKUMNZOCFWEL-FTTDOCGQSA-N 299.291 -3.355 0 1 CAAF Cc1cn([C@@H]2C[C@H](N)[C@H](C(=O)O)O2)c(=O)[nH]c1=O 5853792 RZJBKFGYCWCCIL-LYFYHCNISA-N 255.230 -1.456 0 1 CAAF Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14418013 GTQKOJVFDJDUGN-YFVNTRNASA-N 299.279 -1.775 0 1 CAAF endogenous,in-man O=C1N[C@H](CO)C=CN1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 34804616 JUJHLFFBRZXSTL-OFPUPOEVSA-N 260.246 -2.675 0 1 CAAF N[C@@H](CC[S@@](=O)NSC[C@H](N)C(=O)O)C(=O)O 38377618 DHJNYCBDPASKIW-AGAJTWALSA-N 285.347 -1.898 0 1 CAAF in-vitro O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)[nH]1 49071938 QGWLQEMDCINRKW-PMPOVCSBSA-N 276.220 -2.514 0 1 CAAF in-vitro Nc1ncnc2c1N=C[C@@H]2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 653830199 FPUDHSLOMSUPIB-OQLIKYLZSA-N 265.273 -2.087 0 1 CAAF OC[C@@H]1O[C@H](N2C=NC3=NON(O)C3=C2O)[C@H](O)[C@H]1O 2356814486 CIFMPNIGUAPXGY-HJGQOHIQSA-N 288.216 -2.554 0 1 CAAF CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 13436702 WSBRDNULWYNRFT-OYNCUSHFSA-N 270.241 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Nc1nc2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2c(=O)[nH]1 49019188 ZUTSIPKQKRZENB-ZUAPJGPHSA-N 283.244 -2.687 0 1 CAAF Cc1c(O)c(=O)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 84466022 RYWYYPYGPHEYCG-WKJUBOCMSA-N 257.242 -1.526 0 1 CAAF Nc1ccn([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(=O)n1 137738379 FRPKULGZVITZAI-GPMKSPRZSA-N 273.245 -3.202 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2C)c(=O)[nH]c1=O 26404575 PVLPGDFUEGZCOX-FDDDBJFASA-N 256.258 -1.268 0 1 CAAF Cc1[nH]c2c(=O)nc[nH]c2c1[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 27084567 PGOPVIRKNNUDJO-QBPGDQDWSA-N 280.284 -1.713 0 1 CAAF Nc1ncnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)n[nH]c12 29339070 OIHSRNHBGQHPCR-FVSOOKTBSA-N 266.261 -2.338 0 1 CAAF O=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12 40835029 KNDXZJHKOLSSIH-UHFFFAOYSA-N 282.300 -1.601 0 1 CAAF Nc1nncc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48995380 XSOKEAGOQSCHOO-CDLYGTGVSA-N 266.257 -1.375 0 1 CAAF C[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)C(=O)O 101023987 BWZCIMRVWAXJHQ-JZISLWQYSA-N 263.246 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Nc1nc2c(ccn2[C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 28103860 RCUGURHIBRRZRJ-BUJSFMDZSA-N 280.284 -1.418 0 1 CAAF O=c1nc(O)c(F)cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](F)[C@@H]1O 299815084 BXHWKGLMPCAUQA-CRYJZLASSA-N 294.210 -1.962 0 1 CAAF NC(=O)c1[nH]nc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1O 11616928 XESARGFCSKSFID-SGCXSKAWSA-N 259.218 -2.632 0 1 CAAF O=C(NCCO)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26835281 HGJZPXBVSWPHRZ-RLMOJYMMSA-N 251.235 -4.063 0 1 CAAF O=c1nc2c(cn1[C@H]1C[C@H](O)[C@@H](CO)O1)[C@@H](O)CO2 27749443 RBMXQTDFSIKBKL-RBXMUDONSA-N 270.241 -1.690 0 1 CAAF N[C@@H](COC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O 27865370 QMPFRXOCEYJMPA-XYDSDRPRSA-N 267.234 -3.785 0 1 CAAF O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H](F)[C@@H]2O)c(=O)[nH]1 31871695 AZHFVWNFBZUDHA-TZZNRFIBSA-N 277.208 -3.119 0 1 CAAF NC(=O)CC[C@@H](N)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617719 YWPMFELGYPTDIO-PHDIDXHHSA-N 274.277 -2.586 0 1 CAAF endogenous,in-man C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(=O)O1 137605655 JZQKZQUAXUPXEV-XRWLLRFWSA-N 276.241 -2.368 0 1 CAAF CC(=O)N[C@H]1[C@@H]2O[C@](CO)(CO[C@@H]2CO)C[C@H]1O 2356534451 ZUROWVKMLZYFNQ-ISUQUUIWSA-N 261.274 -2.237 0 1 CAAF O=c1c(Cl)c(O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 6591392 GLWRZDVTMJHWEG-WXKLWKFWSA-N 277.660 -1.181 0 1 CAAF Nc1nc2c(nnn2[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 16955792 GGBUCOMETKBUQY-ZXMNWKEDSA-N 282.260 -2.628 0 1 CAAF CO[C@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 96174776 LSYTUPPARVNPRZ-JLDUMIBSSA-N 297.307 -1.130 0 1 CAAF CCN(CC)[N+](=O)NO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 471072566 ROGLPJMCFHPXER-IMSYWVGJSA-N 280.301 -1.713 0 1 CAAF CCCC=CC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356471975 GVALZBNAMDMDDL-BRANHHFCSA-N 276.285 -1.314 0 1 CAAF C[C@@H]1O[C@H](O[C@@H]2C=C[C@](O)(C(N)=O)C2)[C@H](O)[C@H](O)[C@H]1O 2356747277 GPZMIKUAENZFTI-JOXUBWCTSA-N 289.284 -2.625 0 1 CAAF NC(=O)CO[C@@H]1CO[C@@H]2[C@H](NC(=O)C3CC3)CO[C@@H]12 2356818451 DTZJZSUQVXPPOJ-OYBPUVFXSA-N 270.285 -1.451 0 1 CAAF O=P(O)(O)O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O 4095568 HXXFSFRBOHSIMQ-GKFJPSPNSA-N 260.135 -3.104 0 1 CAAF in-vitro NS(=O)(=O)c1ccc(S(=O)(=O)C[C@@H](O)CO)cc1 26838494 RNGGBSCLYXGUFO-ZETCQYMHSA-N 295.338 -1.539 0 1 CAAF Nc1ncnc2c1ccn2[C@@H](CO)OC(CO)CO 27406261 KBCDOHMTVQJPBO-SECBINFHSA-N 268.273 -1.126 0 1 CAAF Nc1nc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1 29348349 RBYIXGAYDLAKCC-UKXFAHBVSA-N 282.256 -2.013 0 1 CAAF CCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O 29484518 FRWFQJLDDSFLOS-IUCAKERBSA-N 270.333 -1.375 0 1 CAAF OC[C@H]1O[C@H]([n+]2ccc(Cl)c(O)n2)[C@H](O)[C@@H]1O 49000251 KVXJGOZWIKYLDE-PULFBKJNSA-O 263.657 -1.660 0 1 CAAF O[C@H]1CO[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 238736704 NXRFRJQIYCYJKT-NGZZGGNOSA-N 282.245 -4.119 0 1 CAAF O[C@@H]1N[C@@H]2C[C@@H]3N[C@H](O)[C@H](O)N[C@@H]3C[C@H]2N[C@H]1O 299815306 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2356570619 PPQNTNKVALDLEG-GFRUICAKSA-N 298.280 -2.566 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)C2)cc1Cl 27438914 SHHXJBIJJHZRJO-APQOSEDMSA-N 276.676 -1.127 0 1 CAAF COc1ncnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@H]3O)c[nH]c12 87698022 CEKISLICEYWDTI-PFSJRZQVSA-N 280.284 -1.307 0 1 CAAF Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](F)[C@H]2O)c(=O)n1 89470098 AGFREDUIXIMAKC-GDJKBKKHSA-N 275.236 -2.225 0 1 CAAF Nc1nc(N)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)n1 257574611 VSPBJCAGAJBGKS-WCOZXPOGSA-N 274.233 -2.836 0 1 CAAF endogenous,in-man O=C(O)[C@@](O)(Cc1ccc[n+]([O-])c1)P(=O)(O)O 299867835 YVPRSTKNCZTVAU-MRVPVSSYSA-N 263.142 -1.187 0 1 CAAF COC(=O)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356432172 RKCVEZHHZBFDSD-GSLIMFEQSA-N 280.273 -2.244 0 1 CAAF C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C=CC(=O)O1 2356504752 DKSSVIPYOCVZLG-CLNKOFFUSA-N 290.268 -2.327 0 1 CAAF O=C(NC1CC1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 16052004 ZDEMZENRHYGLSV-NEBGFLKFSA-N 290.272 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O=C1N[C@@H](O)C=Cc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49020063 JOJLNVCTKHZKOL-WBAPNQQASA-N 297.267 -2.430 0 1 CAAF CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@H](C)N)C1=O 49089496 AFPWSLDUBPYNND-YUMQZZPRSA-N 285.300 -1.470 0 1 CAAF OC[C@H](O)COC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356786832 BCSUVWRDAWSRCI-COQVWMOOSA-N 268.262 -3.801 0 1 CAAF OC[C@@H]1O[C@H](N2C=NC3=NON(O)C3=C2O)[C@@H](O)[C@H]1O 2356814484 CIFMPNIGUAPXGY-GIMIYPNGSA-N 288.216 -2.554 0 1 CAAF O=c1nc[nH]c2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17379635 DPRSKJHWKNHBOW-LEQIOUOKSA-N 267.241 -1.664 0 1 CAAF Nc1ncnc2ncn([C@H]3C[C@H](O)[C@@H](O)[C@@H](CO)O3)c12 26001062 MKSXPFBINRHJEC-YYWONIAYSA-N 281.272 -1.590 0 1 CAAF CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N 169335918 UEHXEKJKNOHULW-ODXREFDESA-N 271.273 -2.001 0 1 CAAF Nc1ncnc2c1N=C[C@H]2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 653830200 FPUDHSLOMSUPIB-SSXIRBDSSA-N 265.273 -2.087 0 1 CAAF O=C(O)c1cc(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356505028 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25991549 JAGSHAONFLMMDM-RULRNXASSA-N 276.176 -2.621 0 1 CAAF NCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27710981 XOTMMXUBXHCRGI-XLPZGREQSA-N 257.246 -2.364 0 1 CAAF Cc1cn(CC(=O)N(CCN)CC(=O)O)c(=O)[nH]c1=O 33510059 NSCRQJLBPSKCNK-UHFFFAOYSA-N 284.272 -2.283 0 1 CAAF in-vitro CCc1cn([C@@H]2CO[C@@H](CO)[C@H](O)C2)c(=O)[nH]c1=O 40737464 WGRRDZMSVSAQIH-AEJSXWLSSA-N 270.285 -1.218 0 1 CAAF O=C(O)c1ccc(O)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c1 2356588311 PKCGDMKATCKBQD-GCWIYAPXSA-N 286.236 -1.092 0 1 CAAF Nc1nc2c(F)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 6119286 XWHGSLXUVNOJEC-UUOKFMHZSA-N 285.235 -1.841 0 1 CAAF OC[C@H]1O[C@H](OCc2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 14443731 PNRKIXSZTUCIJN-BNDIWNMDSA-N 286.280 -1.291 0 1 CAAF endogenous,in-man Nc1ccn([C@@H]2COC[C@@H]2OCP(=O)(O)O)c(=O)n1 26574390 AZMNLIIHGBCBSO-RQJHMYQMSA-N 291.200 -1.083 0 1 CAAF CC(=O)N[C@H]1[C@H](N)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO 28006293 NKENBBIXEGPQLS-OKJJWFQTSA-N 290.272 -3.100 0 1 CAAF C[C@@H](O)[C@@H](CP(=O)(O)O)OCn1ccc(N)nc1=O 33493274 KEMJYNBKLCTZHG-RNFRBKRXSA-N 293.216 -1.273 0 1 CAAF CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CN)[C@H]2S1(=O)=O 34068489 SLTAHADTEZRHPO-JCGDXUMPSA-N 262.287 -1.610 0 1 CAAF CO[C@H]1[C@@H](CSCC[C@H](N)C(=O)O)O[C@H](O)[C@@H]1O 45393911 UUEVJIMBQATZBS-PLAGJLMLSA-N 281.330 -1.385 0 1 CAAF O=c1cc(CF)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 49792503 CGECCUIXQTVCJP-YYNOVJQHSA-N 276.220 -2.382 0 1 CAAF C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@H](CCCO1)NC2=O 100967374 NPWZBDYBOIQJMY-SCFXILDESA-N 274.273 -2.788 0 1 CAAF O=C(O)[C@H](Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2356502018 ULBJBJMAKQPPAJ-OBPIAQAESA-N 297.307 -1.289 0 1 CAAF O=C(O)[C@H](O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2356565184 RKFYTTOYCOWKNS-DUTNRDNDSA-N 268.218 -3.752 0 1 CAAF Cc1cn([C@@H]2C=C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 26566862 AXCKFTWYNHFPOT-HLTSFMKQSA-N 254.242 -1.348 0 1 CAAF O=C(NCCO)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26830868 HGJZPXBVSWPHRZ-FMGWEMOISA-N 251.235 -4.063 0 1 CAAF O=c1nc[nH]c2c1nnn2[C@H]1C[C@H](CO)[C@@H](CO)[C@@H]1CO 28636609 RXILKTAIGBFDRK-HXFLIBJXSA-N 295.299 -1.715 0 1 CAAF N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 144267441 CERZMXAJYMMUDR-LEISLEKSSA-N 267.234 -4.049 0 1 CAAF CC(C)(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238780904 DRAGHEYLLOEQHM-ZEBDFXRSSA-N 252.263 -2.426 0 1 CAAF Cc1nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](F)[C@H]2O)c(O)nc1=O 254224437 PERXHQJPMWDAFE-XSEHCYKFSA-N 291.235 -2.398 0 1 CAAF O=c1[nH]c(=S)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 13140171 ZLOIGESWDJYCTF-GVYWOMJSSA-N 260.271 -1.483 0 1 CAAF Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1 13597437 OTDJAMXESTUWLO-ICKFSKTQSA-N 299.312 -1.317 0 1 CAAF O=C1OCC=C1CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14490213 GSLHWELOFRNCTI-IRHRITDKSA-N 276.241 -2.714 0 1 CAAF C[C@H](O)[C@@H](O)c1nc2c(=O)nc(N)[nH]c2[nH]c1=O 14515274 IZMMJLZUJAZKES-JLAZNSOCSA-N 253.218 -1.997 0 1 CAAF biogenic,in-vitro O=C(O)/C=C/c1nn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27889990 YDTPLQVCRZJMIP-GMCWOFSTSA-N 299.239 -2.330 0 1 CAAF O=C1CNC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 96934403 BUENWPZCHAHNFK-QIMLKFGCSA-N 262.218 -4.598 0 1 CAAF N=C(Cc1ccccc1)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100875618 DDSRVKRXLWZHJG-QIWZIZFYSA-N 296.323 -1.404 0 1 CAAF O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]23CCCO3)c(=O)[nH]1 103265480 HZCBTQNWTKRAGQ-UGKPPGOTSA-N 284.268 -1.664 0 1 CAAF O[C@H]1[C@H](O)CO[C@H](O[C@@H]2[C@H](O)CO[C@H](O)[C@@H]2O)[C@@H]1O 257420475 FVPQAMUWCNJRQW-XASDHEGISA-N 282.245 -4.119 0 1 CAAF endogenous,in-man C[C@H](O)[C@H](C)Cc1cncc([C@H](O)[C@H](O)[C@@H](O)CO)n1 2356585725 AAHOPZSJPCPDKN-XBMDKGLMSA-N 286.328 -1.217 0 1 CAAF CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O 2356841955 MJOYBTZZDYXGJN-RSLMWUCJSA-N 286.328 -1.376 0 1 CAAF CC(=O)[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO 25722654 XBPHQASFDKGYPZ-PFQGKNLYSA-N 294.256 -3.171 0 3 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](O)[C@H](CO)O2)cc1F 21948 ABSZGUKVQXZPRF-DKXJUACHSA-N 276.220 -2.323 0 1 CAAF O=C(O)C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O 1708335 LTHDIZOWAIGONP-IWGUZYHVSA-N 260.135 -2.347 0 1 CAAF N=C(N)NCCC[C@H](NC(=O)[C@H](O)CC(=O)O)C(=O)O 13372518 JRDIRZIEGSCMRP-NTSWFWBYSA-N 290.276 -2.345 0 1 CAAF endogenous,in-man O=C(O)[C@H]1CN[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O 38440550 UOPZEWVVILIZJY-QTBDOELSSA-N 272.179 -1.983 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 39040547 DKOBRNXETUUICC-TXICZTDVSA-N 261.190 -4.164 0 1 CAAF in-vitro O=C(O)[C@](O)(CO)[C@H](O)[C@H](O)COP(=O)(O)O 85882941 FCQQRWFREZXSMK-KODRXGBYSA-N 276.134 -3.375 0 1 CAAF endogenous,in-man Nc1ncnc2c1ncn2[C@@]12COC[C@@H](O1)[C@H](O)[C@H]2O 238781058 LPXRMCWDTJBHGW-DCWRLNLKSA-N 279.256 -1.788 0 1 CAAF NC(=O)c1ccc[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1 3870110 JLEBZPBDRKPWTD-SJQPAMGKSA-O 255.250 -2.316 0 1 CAAF in-vitro O=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26835274 HGJZPXBVSWPHRZ-SHGPDSBTSA-N 251.235 -4.063 0 1 CAAF N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 27730391 OTBZTPBBZITZBP-OZRXBMAMSA-N 287.228 -3.432 0 1 CAAF O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)N1 169359672 JEPVUMTVFPQKQE-YKOWBEQASA-N 283.302 -3.462 0 1 CAAF O=C(CCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 253639112 XNFYCMUXZNRFOP-NVDALUKASA-N 279.289 -3.283 0 1 CAAF Nc1ccn([C@@H]2O[C@](F)(CO)[C@@H](F)[C@H]2O)c(=O)n1 299836644 OBKPRGBQENWTCI-JVZYCSMKSA-N 263.200 -1.289 0 1 CAAF C[S@@](=O)C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356627244 BODMIDYRRVYSOA-NCKUKDBVSA-N 282.314 -2.305 0 1 CAAF O=C(O)[C@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 12504457 LXQWHMQOSMCJIZ-ZGEUXELVSA-N 274.118 -3.011 0 1 CAAF in-vivo CNc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28965888 WAQOJVSLJVJDQE-XCBZGROMSA-N 273.245 -2.810 0 1 CAAF CC(C)C[C@H](CO)NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 40379679 NFDKHBKGVOUFID-LZQZFOIKSA-N 263.334 -1.536 0 1 CAAF NCC[C@H](O)C(=O)N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O 103266614 LTIXNKHUZIJLEV-VKHFAMPOSA-N 263.294 -4.005 0 1 CAAF CCNC(=O)NC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 169711305 YGUXOQPKTZITMG-FMDGEEDCSA-N 291.329 -1.784 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1-c1ccno1 169715090 KPQSIUAPOSYYJU-QNSHHTMESA-N 295.251 -1.168 0 1 CAAF O=C(NCCO)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 261104750 HGJZPXBVSWPHRZ-HNEXDWKRSA-N 251.235 -4.063 0 1 CAAF CCO[P@](=O)(O)C[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 299815877 KEPMJNLETNXSHW-VGRMVHKJSA-N 256.191 -1.310 0 1 CAAF O=c1nc(O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1CO 299853113 FYJIMBGAKVIRLV-AIKLKQDHSA-N 276.220 -2.053 0 1 CAAF C=Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O 653914336 BOHCHUNIPJCIRM-HKWIRBFKSA-N 280.280 -1.023 0 1 CAAF NCC(=O)N1CCC[C@@H]1C(=O)N1CC[C@H](O)[C@H]1C(=O)O 2356304425 HVIBGVJOBJJPFB-WEDXCCLWSA-N 285.300 -2.018 0 1 CAAF C[C@@H](O)CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356378032 TUWUCUHEEAQPQK-ZSOJELSESA-N 280.317 -1.646 0 1 CAAF CN[C@H](CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O 5888070 YBMOTEQVMANKGX-JGVFFNPUSA-N 270.289 -1.031 0 1 CAAF endogenous,in-man Nc1nc(N)c2nnn([C@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 16982754 XANFJHGCOJYBCQ-VEVTUDRCSA-N 281.276 -2.339 0 1 CAAF OC[C@@]1(O)C[C@H](NCc2cccnc2)[C@H](O)[C@H](O)[C@@H]1O 25993865 MFCHTDLTWBIGGR-VLJOUNFMSA-N 284.312 -2.250 0 1 CAAF COc1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl 49014235 FZHJSGWIOBIBLU-UZRKRJFESA-N 292.675 -1.483 0 1 CAAF OC[C@H](O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H](O)[C@@H](O)CO 95884304 JGMMIGGLIIRHFV-ILAZAAEYSA-N 272.250 -5.503 0 1 CAAF CS(=O)(=O)Cn1nnc2c(C(N)=O)ncn2c1=O 139966904 GTSUBTCJVKPTFK-UHFFFAOYSA-N 272.246 -2.613 0 1 CAAF COC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O 261159848 QQBMUXYOGUWFAJ-HBJDUEGVSA-N 279.300 -1.079 0 1 CAAF O=c1c2nc[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356347428 PYDYQIZPDUHKRL-KPCPHYELSA-N 299.243 -3.513 0 1 CAAF COC[C@@H]1C[C@H](NC(=O)c2cncnc2)[C@H](O)[C@@H]1O 2356564919 ISOABEXLNVDJCU-BBHBSTQDSA-N 267.285 -1.037 0 1 CAAF Nc1nc(=O)n([C@H]2CO[C@H](CO)[C@@H](O)C2)cc1F 27883678 JYTDXXFABIZOIK-MHSYXAOVSA-N 259.237 -1.352 0 1 CAAF C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O 34175837 KIUYPHAMDKDICO-WHFBIAKZSA-N 261.234 -2.506 0 1 CAAF in-vitro C/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H]1COC(=O)[C@H]1O 34457408 JHQCSIROSIRYBV-AQFCBUDASA-N 286.280 -1.082 0 1 CAAF Nc1[nH]cnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)cnc1-2 254071107 PDZQVHWPLIIPHL-VITNAHMWSA-N 266.257 -1.354 0 1 CAAF O=c1c2nc[nH]c2nnn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356347430 PYDYQIZPDUHKRL-RPPHCNPZSA-N 299.243 -3.513 0 1 CAAF Nc1ccnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 3870512 NVUDDRWKCUAERS-HLFIEIIFSA-N 266.257 -1.375 0 1 CAAF O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1F 15217194 YHWGRVDTEORPPJ-MHYOJZRLSA-N 292.219 -3.352 0 1 CAAF CCOc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 17212578 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O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1F 17024348 FLAHATSCJQFZKB-MNCSTQPFSA-N 278.261 -1.996 0 1 CAAF Cc1cn([C@H]2C=C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 22078659 AXCKFTWYNHFPOT-DJLDLDEBSA-N 254.242 -1.348 0 1 CAAF OC[C@]1(O)C[C@H](NC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O 25993651 XJQJIDGNJCASBE-PJSNJIKXSA-N 275.345 -1.513 0 1 CAAF O=C(O)C(OCC[C@@H](O)Cn1cncn1)C(=O)O 27632389 OGVNPNCVGGVWTN-ZCFIWIBFSA-N 259.218 -1.417 0 1 CAAF Nc1ccn(O[C@@H](/C=C/P(=O)(O)O)CO)c(=O)n1 28764354 PKUOVKZBNUGTFD-YMCITTDRSA-N 277.173 -1.694 0 1 CAAF OC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1 38361478 SEVCWNIQSBMQIX-ITGHMWBKSA-N 282.340 -1.636 0 1 CAAF Nc1nc(N)c2nnn([C@@H]3C[C@@H](CO)C[C@H]3O)c2n1 40465050 VPBFATDPCNNSMF-HSUXUTPPSA-N 265.277 -1.310 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CCCO)[C@@H](O)[C@@H]1O 49090000 YFQOJUXFLQFEDP-WJOUQXRDSA-N 295.299 -1.200 0 1 CAAF N[C@H](CCC(=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)O 95617753 PFZUBGMULASFDW-HTQZYQBOSA-N 283.288 -1.886 0 1 CAAF endogenous,in-man NC(=O)c1c(NC=O)ncn1[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 105530038 CSJBIIRRBWXZMB-SXVXDFOESA-N 286.244 -2.838 0 1 CAAF C[C@](O)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O 238762588 JDLYDROUPZGPCA-PRBIZTCRSA-N 282.245 -3.362 0 1 CAAF CC(=O)NC[C@@H]1O[C@H](n2ccc(O)nc2=O)C[C@H]1O 253640107 VIAMJEXUIHSSEA-WEDXCCLWSA-N 269.257 -1.267 0 1 CAAF C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C=CC(=O)O1 2356504753 DKSSVIPYOCVZLG-FDICBWBLSA-N 290.268 -2.327 0 1 CAAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(SN)c1=O 2356806139 VODDWSWDQZIQIV-RNJXMRFFSA-N 289.313 -1.671 0 1 CAAF Cc1[nH]n(-c2ncc(C(=O)O)c(=O)[nH]2)c(=O)c1CCO 5503725 YQXWPQBDEPAWFL-UHFFFAOYSA-N 280.240 -1.210 0 1 CAAF NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H]1CCC(=O)N1 27854765 XKFFWWWMHGXEPW-HTQZYQBOSA-N 282.300 -2.143 0 1 CAAF Cc1cn([C@@H]2CO[C@@H](CO)[C@H](O)C2)c(=O)[nH]c1=O 38138981 GPMFEPCZMZRMRA-YIZRAAEISA-N 256.258 -1.472 0 1 CAAF O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)OP(=O)(O)O 69480516 XPEPNEJTVMFVBX-XZIMBLGRSA-N 260.091 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CAAF Cc1cn([C@@H]2C=C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 4127141 AXCKFTWYNHFPOT-VGMNWLOBSA-N 254.242 -1.348 0 1 CAAF C[C@@H]1O[C@H](n2c(=O)n(C)c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O 27183139 FXRRKFRBGDPMRZ-PXMDKTAGSA-N 297.271 -2.355 0 1 CAAF CSc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 40810690 NQJYWLBQAUXGGI-GKROBHDKSA-N 274.298 -1.101 0 1 CAAF C[C@@H](C1=Nc2c(nc(N)[nH]c2=O)NC1)[C@H](O)CO 62611203 QZOJYMPLANTYKQ-UJURSFKZSA-N 253.262 -1.161 0 1 CAAF in-vitro CCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O 1772570293 NXUPIYZOWJROCR-KZZCMQFTSA-N 250.247 -2.484 0 1 CAAF COC(=O)[C@@H]1O[C@H](O)[C@H](OC)[C@@H](O)[C@@H]1NC(C)=O 2356490701 SAROCHBDQRBOOZ-BZKNKYOASA-N 263.246 -2.243 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O 1665884 JNSNEXAWGVQGPR-LDYZFENZSA-N 297.271 -2.619 0 1 CAAF N=C(N)NCCC[C@@H]1NC(=O)C2=CCCN2C1=O 14949027 KQLMVYXKQNFMFR-ZETCQYMHSA-N 251.290 -1.136 0 1 CAAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1-c1ccno1 27625839 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Nc1ccn([C@@H]2O[C@](F)(CO)[C@H](F)[C@H]2O)c(=O)n1 299836645 OBKPRGBQENWTCI-JXOAFFINSA-N 263.200 -1.289 0 1 CAAF O=P(O)(O)OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O 69480531 BGVSOTZXOHBCMV-FLRLBIABSA-N 276.134 -1.979 0 1 CAAF endogenous,in-vitro Cc1nc2c(O)[nH]cnc-2c1[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 100882034 ITTNZSXWLCIQSE-KDXPKDCSSA-N 280.284 -1.349 0 1 CAAF C[C@H](O)[C@H](C)Cc1cncc([C@H](O)[C@@H](O)[C@H](O)CO)n1 2356585723 AAHOPZSJPCPDKN-CSVDQLGKSA-N 286.328 -1.217 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1 39040548 YYUQXKHCNLFJNF-DDIGBBAMSA-N 273.245 -3.202 0 1 CAAF in-vivo C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)O 39817418 FQKKPCWTZZEDIC-XPUUQOCRSA-N 283.288 -2.015 0 1 CAAF Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl 49031814 GLEJUUOJNSLCRK-UZRKRJFESA-N 276.676 -1.305 0 1 CAAF CC(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O 58638433 BUUSLPRPRSICHU-PEBGCTIMSA-N 285.256 -2.708 0 1 CAAF in-vitro CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO 76938849 JINJZWSZQKHCIP-MHEFBVQGSA-N 291.256 -3.067 0 1 CAAF OC[C@H]1O[C@H](Oc2ccccc2O)[C@H](O)[C@H](O)[C@H]1O 238761872 NMZWIAATAZXMRV-ROHXPCBUSA-N 272.253 -1.429 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@H]1O 261189533 YOOVTUPUBVHMPG-JYBQHZSLSA-N 284.272 -2.209 0 1 CAAF OC[C@@H]1O[C@H](Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356629877 SUSRLLXAXAIZPH-KSSYENDESA-N 270.281 -1.223 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN)[C@H]2F)c(=O)[nH]c1=O 13585648 JTJJMYBRUYHDDL-FDDDBJFASA-N 273.264 -1.352 0 1 CAAF CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCCO 13778718 HCUJGMBMEGUYNG-NBEYISGCSA-N 287.272 -2.706 0 1 CAAF C/C(=C/CO)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590628 CCMAOVDWTXGECN-WCEDFWITSA-N 264.274 -2.259 0 1 CAAF endogenous,in-man O=c1[nH]cnc2c(C[C@H](CO)NC(CO)CO)c[nH]c12 87613263 QTLOYTZWJFRGPH-MRVPVSSYSA-N 282.300 -1.903 0 1 CAAF O=C(O)[C@@H]1O[C@H](Oc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O 95626114 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CCCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]1O 299816572 GMMYGJFWVOLLIX-ZTKNNBQKSA-N 286.302 -1.892 0 1 CAAF CC(=O)C[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O 1857585853 SLMBKHJJMUAXPP-NSTDSTDXSA-N 250.247 -2.831 0 1 CAAF CC(C)=CC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356609081 MWPWCTJMDHKRQO-GSLIMFEQSA-N 262.258 -1.704 0 1 CAAF COC[C@H](OC(C)=O)[C@H](O)[C@@H](O)[C@@H](COC(C)=O)OC 2356677245 LTMBYARLIAMJRR-RHYQMDGZSA-N 294.300 -1.136 0 1 CAAF CN(C)c1ncnc2c1nnn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 16951336 JHZKUIUDOKIAQC-GIDNPQMSSA-N 296.287 -2.101 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C1=NC1 17221621 BIIZWMXEQROORM-YIZRAAEISA-N 267.241 -2.020 0 1 CAAF O=C(CO)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 28127598 ODCQEGDEPOKATJ-RVKVMSFUSA-N 251.235 -4.063 0 1 CAAF NC(=O)c1nccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl 653865340 KWODFVNGBPZPKY-KBHCAIDQSA-N 288.687 -1.012 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)C[C@@H](O)C(=O)O)C(=O)O 14855864 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CSc1c(C(N)=O)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999918 WOFFKDBZBHFBAB-HCWSKCQFSA-N 289.313 -1.685 0 1 CAAF CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN 66113395 GRADLSTYDBIRND-VIFPVBQESA-N 253.306 -1.078 0 1 CAAF N=C(N)NCCC[C@@H](N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O 95617684 MRSWIKOMENDNCQ-RNJXMRFFSA-N 287.320 -2.377 0 1 CAAF in-man O=C(O)[C@H]1C[C@](O)([C@]2(O)OC[C@H](O)[C@H]2O)C(O)=N1 100772470 FLVJBXHFHKVHJN-KDUBMLPZSA-N 263.202 -3.029 0 1 CAAF endogenous,in-man CC(C)(C)C(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 299807640 WJUVYOLWSPRZTM-CVPUBMOQSA-N 277.317 -2.009 0 1 CAAF N=C1NC(=O)C(=C[C@@H](O)CNC(=O)c2ccc[nH]2)N1 2356584911 XBDZXMMXYLRCFX-ZCFIWIBFSA-N 263.257 -1.357 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2C=CCC[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356608022 AEDRDGQOEJEODM-UKXAOYPBSA-N 276.285 -2.118 0 1 CAAF O=c1cnn(CCOCP(=O)(O)O)c(=O)[nH]1 1647352 MPZQLFRGJYODHG-UHFFFAOYSA-N 251.135 -1.917 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](O)[C@@H]1O 25984285 VFKHECGAEJNAMV-DGCAKLBHSA-N 251.246 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O=C(O)C1=CC=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C1 2356849759 PXQJBZQERZRNER-XFWSIPNHSA-N 257.242 -1.734 0 1 CAAF Nc1nc2c(ncn2O[C@@H]2CO[C@@H](CO)O2)c(=O)[nH]1 6585529 ZYDOKCBPPADECG-RFZPGFLSSA-N 269.217 -2.178 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1CO 33494216 QQGGRUHEDAEEQQ-JVZYCSMKSA-N 276.220 -2.382 0 1 CAAF N=C(N)c1nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(N)c1C(=N)N 40479883 KUFKUMNZOCFWEL-HAFMBAJYSA-N 299.291 -3.355 0 1 CAAF O=C1O/C(=C\Cn2c(=O)[nH]c(=O)[nH]c2=O)C(O)=C1O 72171021 SEJZCBSFUKUTMN-IWQZZHSRSA-N 269.169 -2.007 0 1 CAAF O=C1[C@@H](O)CC[C@@H]2[C@H]3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@@H]34 85645049 GAKOCTGJYCACJH-MYMCGMNMSA-N 296.367 -1.072 0 1 CAAF biogenic,in-vitro CN(C)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 87613171 SLNWRDWGFHZRAQ-YLJFRXORSA-N 294.315 -1.411 0 1 CAAF O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O 95617985 LGQKSQQRKHFMLI-IWRZZOEASA-N 282.245 -4.119 0 1 CAAF endogenous,in-man OC[C@H]1O[C@H](n2ccc3c(O)ncnc32)[C@H](O)[C@@H]1O 101983645 DPRSKJHWKNHBOW-NKIIXMILSA-N 267.241 -1.252 0 1 CAAF CC(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(N)=O 1911586160 XBCYIRCOIWJBTN-QMMMGPOBSA-N 258.322 -1.390 0 1 CAAF CCOC(=O)C[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356637106 HEBPYQNXDMDRKR-PJHDFNSVSA-N 294.300 -1.855 0 1 CAAF CNc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 5888080 JRRNRCMIBCSOIH-LFAOKBQASA-N 281.272 -1.451 0 1 CAAF in-vivo C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O 33815303 XPLOHHLOYRUBAI-FDDDBJFASA-N 272.232 -1.232 0 1 CAAF Cc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49088511 IQZWKGWOBPJWMX-FCKMSMMTSA-N 281.272 -1.672 0 1 CAAF CC[C@H](C)[C@H](NC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O 95620491 VYGRYVGDPYFVCA-KZYWSPAVSA-N 293.316 -2.123 0 1 CAAF endogenous,in-man OC[C@H](O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 238751844 DUUKYOAVWFMSKJ-PVINKJPYSA-N 284.261 -4.483 0 1 CAAF CC(=O)N[C@@H]1[C@@H](O)O[C@@H](C(=O)O)[C@H](O)[C@H]1NC(C)=O 238761028 SOXOUCOZZYMXPU-BZKNKYOASA-N 276.245 -2.842 0 1 CAAF OC[C@H](O)[C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO 238779031 QWCXWZMTXLIRAR-CBHQDSPSSA-N 256.320 -3.202 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@@H]1O 1559997 QPVLKMICBYRPSX-UHTZMRCNSA-N 269.236 -1.003 0 1 CAAF in-vitro O=C1N=CN=C2C(CNC[C@@H](O)[C@@H](O)CO)=CN=C12 169708417 UEUNEIVABIVEME-SFYZADRCSA-N 266.257 -2.362 0 1 CAAF O=[S@](C[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1 253633194 FFOKAWCUGNRSCI-QUOLBFRBSA-N 271.338 -1.151 0 1 CAAF CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(CO)C[C@H]1O 2356640211 SCTQKFZGKNWDGS-FKSVDQQFSA-N 295.288 -3.964 0 1 CAAF N=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)cnn12 2356666811 DOBVUNYQLACHMP-CWKFCGSDSA-N 267.245 -2.309 0 1 CAAF NS(=O)(=O)NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 383840 QHZQZBUFBRMQIN-BWBBJGPYSA-N 260.271 -1.171 0 1 CAAF Nc1nc(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13718967 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OC[C@@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)[C@H](O)[C@@H]1O 5373632 YOOVTUPUBVHMPG-IXERTSGWSA-N 284.272 -2.209 0 1 CAAF in-vitro,metabolite Nc1ccccc1C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 87722842 GDLSHKJEVNDDGB-KSLZLVKMSA-N 298.295 -2.202 0 1 CAAF N=c1sc(S)nn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 101962220 CRXYIYCAMVRZFZ-AIHAYLRMSA-N 265.316 -1.676 0 1 CAAF CNS(=O)(=O)NCc1nc2ccnc(N)c2[nH]1 586942358 CZOOPDDHXXIZJA-UHFFFAOYSA-N 256.291 -0.906 0 1 CAAF CC(=O)N[C@@H]1[C@@H](O)C[C@@]2(CO)CO[C@H](CO)[C@H]1O2 2356534455 ZUROWVKMLZYFNQ-VPJKUYQRSA-N 261.274 -2.237 0 1 CAAF O=C(O)[C@H](O)C(=O)[C@@H](O)[C@H](O)COP(=O)(O)O 2356691910 BDUIIKXSXFDPEC-HFDJDUASSA-N 274.118 -3.168 0 1 CAAF C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O 34039990 XNSKSTRGQIPTSE-FSDSQADBSA-N 275.309 -2.473 0 1 CAAF endogenous,in-vitro O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccno1 40498243 KPQSIUAPOSYYJU-FKTZTGRPSA-N 295.251 -1.168 0 1 CAAF NCCCC[C@@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617769 MEFNTMKESSGLSP-SFYZADRCSA-N 274.321 -1.722 0 1 CAAF endogenous,in-man Cn1c(=O)n2c3c1c(=O)nc(N)n3C[C@H]1O[C@H]2[C@H](O)[C@@H]1O 100893558 DCGJJTGCURJXAP-BDXYJKHTSA-N 295.255 -2.888 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O 105037663 JNSNEXAWGVQGPR-RYIOEUIJSA-N 297.271 -2.619 0 1 CAAF O=c1cnn([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(=O)[nH]1 149896112 XZRDFSAXRHHVPX-PNAXYBNRSA-N 275.217 -4.096 0 1 CAAF COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O[C@H](C)C(C)=O 653816340 DWXNUBGQVSUYBX-VJIGKBMESA-N 286.284 -1.320 0 1 CAAF Cn1c(=O)n(CC(=O)NCC(=O)O)c(=O)c2ccccc21 1857633715 HUWNCSTUTUBHQH-UHFFFAOYSA-N 291.263 -1.099 0 1 CAAF C[C@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356520610 SOWMUQMELJWVMW-MIELWEBNSA-N 268.262 -3.455 0 1 CAAF NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@@H]21 2356605488 ICVWDLABRRTUTO-IUCAKERBSA-N 279.300 -1.693 0 1 CAAF Nc1nc(N)c2nnn([C@@H]3C[C@H](O)[C@H](CO)C3)c2n1 5012624 MFXPMEUVKQNUKK-ZLUOBGJFSA-N 265.277 -1.310 0 1 CAAF 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254111103 AZHFVWNFBZUDHA-RHROMQPHSA-N 277.208 -2.707 0 1 CAAF Nn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1=O 105187442 AXUQOWQSVKIYLN-XJCFNFQFSA-N 283.244 -3.082 0 3 CAAF Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 1319176 DWRXFEITVBNRMK-JAKMQLQISA-N 258.230 -2.543 0 1 CAAF CCc1cn([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 26287051 GLNMEPIIMNFBGH-BDNRQGISSA-N 288.325 -1.573 0 1 CAAF CCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n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n2ccc(=O)[nH]c2=O)C[C@H]1O 13436694 WSBRDNULWYNRFT-NQMVMOMDSA-N 270.241 -1.252 0 1 CAAF OC[C@H]1O[C@@H]2SC(N3CCOCC3)=N[C@@H]2[C@@H](O)[C@@H]1O 167282937 CKBSVCZSRJACJT-VVULQXIFSA-N 290.341 -1.771 0 1 CAAF C[C@@H]1O[C@H](O)CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356553132 OVNFSNIMZQLEGY-ZCMNCSCRSA-N 294.300 -2.311 0 1 CAAF NC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)C1CC1 2356818452 DTZJZSUQVXPPOJ-YJFSRANCSA-N 270.285 -1.451 0 1 CAAF OC[C@@H](O)[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 254096516 UWYXADYVSWKWAX-RBBWPXTMSA-N 286.280 -1.774 0 3 CAAF CN(C)c1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1 13358139 PSGUSLAMAUBMIK-XPUUQOCRSA-N 281.272 -1.834 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O 27327057 IRBBSQARQQUBHL-UWKFXHKCSA-N 285.252 -1.869 0 1 CAAF C[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O 95619967 BDMCSTCUMFCYDF-FIJBBSBCSA-N 251.235 -3.149 0 1 CAAF endogenous,in-man Nc1nc2[c-](c(=O)n1)N[C@H]([C@H](O)[C@H](O)CO)[C@H](O)N2O 100205159 KZVMFQIWKNDMFF-FARDDQBMSA-N 288.240 -3.840 0 1 CAAF in-vitro NC(=O)CC[C@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386441 JVWXUMYBRQZASY-ZETCQYMHSA-N 283.288 -1.054 0 1 CAAF endogenous,in-vitro O=C(O)CCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO 217056677 HFSKSWPVYWOHEY-SZEHBUNVSA-N 265.262 -2.915 0 1 CAAF CO[C@H]([C@H](CO)OC(C)=O)[C@H](O)[C@@H](COC(C)=O)OC 238743534 AHDSJVGDZAXLOY-IRCOFANPSA-N 294.300 -1.136 0 1 CAAF CC(=CC(=O)O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356431646 YPPLAHCVJSFOBO-GSLIMFEQSA-N 278.257 -2.166 0 1 CAAF COCC(=O)N[C@H](Cn1cc(F)c(O)nc1=O)C(=O)O 2356470821 LACQTENJRNOUKG-ZCFIWIBFSA-N 289.219 -1.696 0 1 CAAF Cc1cn([C@H]2C[C@H](O)[C@@H](C(N)=O)O2)c(=O)[nH]c1=O 6069505 WSDDNGQRILWTEG-XVMARJQXSA-N 255.230 -2.021 0 1 CAAF Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)o1 13532249 PWVUOVPUCZNICU-YQHTUYAKSA-N 284.228 -2.422 0 1 CAAF in-vitro Nc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)s1 49785194 OPIXUVGBTWTWPN-AIHAYLRMSA-N 265.316 -1.132 0 1 CAAF NS(=O)(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 66128532 PHTDYYFDBIUKPL-PQMKYFCFSA-N 259.236 -3.994 0 1 CAAF COCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]12 2356308985 PSRKBIUNYLLRAJ-REIXXSIJSA-N 297.311 -2.306 0 1 CAAF CN(C)[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O 2006443 CNRXXRJDMFDIEY-YWZCALJYSA-N 294.315 -1.411 0 1 CAAF Nc1nc(=O)n([C@H]2C=C(CO)[C@H](O)[C@@H]2O)cc1F 32062373 MTTFZWRVGJHJQX-BIIVOSGPSA-N 257.221 -1.840 0 1 CAAF CNc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O 36272780 BLPCCSSZBHDYBS-MPXCPUAZSA-N 295.255 -1.428 0 1 CAAF CO[C@]1(COS(N)(=O)=O)O[C@@H](CO)[C@@H](O)[C@H]1O 40525588 ZNTUZEXXULJAAZ-BDVNFPICSA-N 273.263 -3.338 0 1 CAAF NC(=O)c1nnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1CF 72175658 FSFRQGRBDFQIOY-FJGDRVTGSA-N 276.224 -2.542 0 1 CAAF N=c1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)[C@H]2F)c(O)n1 1857620079 HLCPYFXQORLJTJ-FUABNLTJSA-N 259.237 -1.709 0 1 CAAF COC1=CC(=O)O[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356375578 DCEBSLVJYRBMQI-UCWQDOFRSA-N 292.240 -2.784 0 1 CAAF CCOc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 1628978 ZQTYBMPVJXKDAO-ODHVRURNSA-N 288.256 -2.453 0 1 CAAF OC[C@@H]1C[C@H](n2nnc3c(O)ncnc32)[C@@H](O)[C@H]1O 4879859 FVCABSIYWQVSTI-BKMCOVHNSA-N 267.245 -1.798 0 1 CAAF NC(=O)c1cn([C@H]2O[C@@H](CO)C[C@@H]2O)c2ncnc(N)c12 5389891 QRDBEFVWUAGBMC-GBWPEJGWSA-N 293.283 -1.247 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@H](C(O)O)[C@@H](O)[C@@H]1O 29343369 AHPAXCFPGIYLKV-JXBXBTJBSA-N 283.244 -2.662 0 1 CAAF N[C@@H](CO)[C@H]1N=C(Cc2cnc[nH]2)C(=O)N1CC(=O)O 103546037 ZUHFMWFOPOTPRB-XVKPBYJWSA-N 281.272 -2.034 0 1 CAAF in-vivo N=C(N)NCCC[C@H](NC(=O)[C@H]1C[C@@H](O)CN1)C(=O)O 261495228 AZDCVMCXGLWYHN-GJMOJQLCSA-N 287.320 -2.458 0 1 CAAF endogenous,in-vitro N=c1[nH]cc2nc(CNCCNCC(=O)O)nc-2[nH]1 587229265 TZDVVHNVZZZYHF-UHFFFAOYSA-N 265.277 -1.519 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NC2COC2)[C@@H]1O 2356696654 JOQAFHHYDLXNRV-VGMNWLOBSA-N 266.319 -2.348 0 1 CAAF COC(=O)[C@@H]1COC(=O)C2=C(C)[C@H](O)[C@H](O)[C@]21O 2356736687 IJHQMNSVVGUREN-SYKDKJQZSA-N 258.226 -1.885 0 1 CAAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)cc1F 3842455 ABSZGUKVQXZPRF-XUTVFYLZSA-N 276.220 -2.323 0 1 CAAF O=C(NCCO)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 27420272 HGJZPXBVSWPHRZ-CBQIKETKSA-N 251.235 -4.063 0 1 CAAF O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1 165994920 HZCBTQNWTKRAGQ-UYAIAHHASA-N 284.268 -1.664 0 1 CAAF CN1N=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)[C@H]1C(N)=O 169319276 IVQHFYWDGFPVSB-ULRMKNRKSA-N 273.245 -3.808 0 1 CAAF N[C@@H](CC[PH](O)(O)C1=CC(=O)OC1)C(=O)O 169723279 KAPDDUKGQMSWEW-LURJTMIESA-N 251.175 -1.206 0 1 CAAF CC1=C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)NC1=O 2356460633 DIGVBHULAMIYSO-BFSSBZKASA-N 275.257 -2.795 0 1 CAAF OC[C@H]1N=CNc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5409861 IHCROVKYMVBOKC-UTEZTHENSA-N 284.272 -2.018 0 1 CAAF OC[C@@H]1N=CNc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 6119308 IHCROVKYMVBOKC-FXPUXYKOSA-N 284.272 -2.018 0 1 CAAF OC[C@]1(O)C[C@H](N[C@@H]2CCCC[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 25994531 STUARDXZEPMAOG-JAUDNQLYSA-N 291.344 -2.542 0 1 CAAF Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O 34530701 VLNBHSXXPXMGHW-QCNRFFRDSA-N 298.295 -1.043 0 1 CAAF C=Cc1c(C(N)=O)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49017910 JUMPEKAOTAJPFH-AAQQEJRNSA-N 269.257 -1.764 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O 2356304893 GJAWFVTVUMUHJL-VWYCJHECSA-N 294.373 -1.568 0 1 CAAF Nc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13537600 BIGZBYVPTZEYRU-DAGMQNCNSA-N 267.245 -1.980 0 1 CAAF C(CNCCCNC1=NCCN1)CNC1=NCCN1 26393717 NGBUYXFMFOVUGF-UHFFFAOYSA-N 267.381 -1.546 0 1 CAAF O=C(N[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)c1ccncc1 26982777 HPDBUIQSYRRMCD-WNIYITNYSA-N 298.251 -2.296 0 1 CAAF OC[C@@H]1O[C@H](OCc2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O 85876578 PNRKIXSZTUCIJN-QWQWKMKNSA-N 286.280 -1.291 0 1 CAAF in-man O=C1CC[C@]2(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O2)O1 238778652 FZNKKTYVPJMKJP-BOLNTQLASA-N 276.241 -2.126 0 1 CAAF N[C@@H]1N=CNc2c1ncn2[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O 2356328543 AZCMSINCRRCFLD-JNZAANSPSA-N 255.234 -2.137 0 1 CAAF O=C(O)[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356330452 KCWGTTYNHQOGSJ-RWHSBRQSSA-N 286.236 -1.337 0 1 CAAF O=C(N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F 26721470 XMUBEPVSEUVEBW-ZSNZIGRDSA-N 275.179 -2.535 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3C[C@H](O)[C@H](O)[C@H](CO)O3)c2n1 40368725 RZVQRNXIUYKTGT-TYQACLPBSA-N 296.287 -2.008 0 1 CAAF NCCCC[C@H](NC(=O)[C@H](N)CC(N)=O)C(=O)O 50027743 QJMCHPGWFZZRID-RQJHMYQMSA-N 260.294 -2.113 0 1 CAAF endogenous,in-man Cc1c2n(c(=O)[nH]c1=O)[C@H]1O[C@@H](CO)[C@H](O2)[C@H]1O 105509380 SZLOGICZRVBRQC-LHKPINMVSA-N 256.214 -2.143 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 169371322 ACZBWELNTOVRFG-SVNGYHJRSA-N 283.280 -1.533 0 1 CAAF N=c1nc(N)nc(N)c2c1N(COCCO)CN2 169717103 UWKYEGKTZNMINE-UHFFFAOYSA-N 253.266 -1.724 0 1 CAAF N=C(Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253685080 DDSRVKRXLWZHJG-FYGCWZCISA-N 296.323 -1.404 0 1 CAAF O=C(O)[C@@H]1CCC(=O)N1C[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O 2356682480 VMOJEEZNLOLYBG-YHHODUGQSA-N 291.256 -3.137 0 1 CAAF NC1=NC(=O)[C@H]2[C@H](N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 95607493 UZYDRUGLLKATSS-FMGWEMOISA-N 297.271 -3.493 0 1 CAAF O=C(O)[C@H](O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356565186 RKFYTTOYCOWKNS-OWTNSLFHSA-N 268.218 -3.752 0 1 CAAF Nc1cc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 48998417 JJXPEDPBLSOWRJ-HUQDZECVSA-N 282.256 -2.082 0 1 CAAF O=C(CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 100351818 JDTUMPKOJBQPKX-BWBBJGPYSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro OC[C@H](O)[C@H](O)c1nc2c(O)nc(S)nc2[nH]1 586893725 ZCVBLBFUOCGXDK-OKKQSCSOSA-N 258.259 -1.266 0 1 CAAF NCC(=O)NCC=C1O[C@H]2CC(=O)N2[C@@H]1C(=O)O 2356451891 VOVBFEQUIMSOMM-IUCAKERBSA-N 255.230 -2.013 0 1 CAAF OC[C@H]1O[C@@H](Oc2ccc(O)nn2)[C@@H](O)[C@H](O)[C@H]1O 2356666198 JJTMJXAQWCCMHD-KULYOSMTSA-N 274.229 -2.639 0 1 CAAF OC[C@@H]1O[C@H](n2ccc3c(O)ncnc32)[C@H](O)[C@H]1O 253635324 DPRSKJHWKNHBOW-SDCKUUTBSA-N 267.241 -1.252 0 3 CAAF NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1O 3873264 HZQDCMWJEBCWBR-HAVMAKPUSA-N 259.218 -2.701 0 1 CAAF Nc1nncc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 6718837 ROKFJKIUAHNTIS-VPCXQMTMSA-N 267.245 -1.980 0 1 CAAF O=C1NC[C@H](O)CCN1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 17124600 QHDXLNWQRHMXSE-DMAGGPPCSA-N 262.262 -2.798 0 1 CAAF O=Cc1nn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1O 27886584 UZRLQQOXRVTQJM-QYNIQEEDSA-N 257.202 -2.203 0 1 CAAF O=C(O)[C@](O)(CO)[C@@H](O)[C@H](O)COP(=O)(O)O 85882936 FCQQRWFREZXSMK-IWGUZYHVSA-N 276.134 -3.375 0 1 CAAF endogenous,in-man NC(=O)C[C@@H](N)C(=O)NC(Cc1cnc[nH]1)=C(O)O 100386047 LANRHYRSJHPOKO-ZCFIWIBFSA-N 269.261 -1.444 0 1 CAAF endogenous,in-vitro C[C@@H]1OC=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O 238738573 SCLGLFRXJNHKQZ-GIBQNNFTSA-N 292.284 -2.535 0 1 CAAF OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](On2ccc3ccccc32)[C@H]1O 2356330899 WDXKGXOQUMSNJH-MBJXGIAVSA-N 295.291 -1.130 0 1 CAAF N=C1N[C@H]2[C@@H](CO)N(O)C(=N)N3CCC(O)(O)[C@@]23N1 14691901 KUMXVBFFVVLQFX-IKMPGZOFSA-N 272.265 -3.434 0 1 CAAF endogenous,in-man OC[C@]1(O)C[C@H](NCC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O 25993025 DOBDJEXJWANLPV-HTVCTNPSSA-N 289.372 -1.265 0 1 CAAF OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2ncon2)n1 40411126 IEJSFKUUUCXXCR-FSDSQADBSA-N 256.218 -1.793 0 1 CAAF O=C(CCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253638500 RVKXRPPXPZEAMZ-NDTZHAIFSA-N 293.316 -2.892 0 1 CAAF CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1 24982404 DNDCXXSXVWBCJF-UMSGYPCISA-N 280.324 -1.128 0 1 CAAF in-vitro C[C@@H]1OC(=O)C=C[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770869 KZOPXYPPFZYEHT-NYHTXFGMSA-N 290.268 -2.327 0 1 CAAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)O2 587405593 XOVVHGPVSKDWSC-XQHKEYJVSA-N 297.307 -1.014 0 1 CAAF N=C(N)N(CCC[C@H](N)C(=O)O)[C@H](CC(=O)O)C(=O)O 2356729072 FKQURHFEKDZPNG-NTSWFWBYSA-N 290.276 -1.698 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2CO[C@H](O)C[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356740922 UKUYRMSQIUSCOJ-VIFROEPSSA-N 296.272 -3.729 0 1 CAAF CC(C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590602 PPOCTRFLRHRTTR-GEVSDDDWSA-N 250.291 -1.151 0 1 CAAF endogenous,in-man C[C@@H]1N[C@](CO)(CNC(=O)[C@@H](N)CO)[C@@H](O)[C@@H](O)[C@@H]1O 27079192 JBMBXISTZSRUKB-XFGCXVPFSA-N 293.320 -4.772 0 1 CAAF C[C@@H](NC(=O)[C@@H](N)CC[S@](C)=O)P(=O)(O)O 27314828 JUKAIMWHPBUTCM-BANRDACSSA-N 272.263 -1.278 0 1 CAAF Nc1nc(=O)n([C@H]2S[C@@H](CO)[C@H](O)[C@@H]2O)cc1F 29487041 QDVOFRWTPUEFTR-TYQACLPBSA-N 277.277 -1.707 0 1 CAAF NC(=O)c1csc([C@]2(O)CO[C@H](CO)[C@H]2O)n1 39022290 UQMCDFVSMMCFKQ-KCRUCZTKSA-N 260.271 -1.818 0 1 CAAF O=C1C=C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1 2356578706 CAXBOXWWAIDBMS-KLPQRKMNSA-N 261.230 -3.185 0 1 CAAF OC[C@H](O)[C@H](O)[C@H](O)Cn1cnc2c(O)nc(O)nc21 2356703594 LCXLYUKTVSUQAL-JCGDXUMPSA-N 286.244 -2.688 0 1 CAAF NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O 32067818 IBDDFHSAYJSBMH-MWKIOEHESA-N 287.228 -3.753 0 1 CAAF OC[C@@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O 40701292 YOOVTUPUBVHMPG-FCZOJBMESA-N 284.272 -2.018 0 1 CAAF COc1c(C)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1=O 48999788 MCIDEAOVFVAMOP-DNRKLUKYSA-N 271.269 -1.223 0 1 CAAF OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O 100820651 USEZWDIVUDJKCA-PWWBNTJWSA-N 270.234 -5.137 0 1 CAAF endogenous,in-man CCCCNC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 103300135 IATABMMTZJLAEF-UTINFBMNSA-N 262.306 -1.745 0 1 CAAF CCOC(=O)C[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257433059 HEBPYQNXDMDRKR-WDSVNACQSA-N 294.300 -1.855 0 1 CAAF endogenous,in-man C[C@H]1OC(=O)C=C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356642523 KZOPXYPPFZYEHT-CLNKOFFUSA-N 290.268 -2.327 0 1 CAAF CC1(C)COC(=O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13460778 BFCZPWYLRHFBNO-YRMXFSIDSA-N 292.284 -2.246 0 1 CAAF in-man O=c1cc(-c2cncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc[nH]1 13490266 HWBGAHCSOWINAZ-HJQYOEGKSA-N 294.267 -1.755 0 1 CAAF O=c1nc2c(cn1[C@@H]1CO[C@@H](CO)[C@H]1O)CCO2 29412887 KSHCTDPPGMMGBD-VGMNWLOBSA-N 254.242 -1.529 0 1 CAAF CN(C)[C@@H]1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O 95661351 DSSTVWUKGOEEFW-WNPXGIJYSA-N 296.331 -1.716 0 1 CAAF in-vitro Cn1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=N 100201162 GFYLSDSUCHVORB-POYYFJLXSA-N 281.272 -2.139 0 1 CAAF in-vitro COP(=O)(C[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC 299804491 VJGSLDBESSGXKA-YMJWHCTPSA-N 286.217 -2.093 0 1 CAAF NN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O 299821491 KLJXQBRQPPSXPZ-AZDHXYLBSA-N 263.206 -4.418 0 1 CAAF OCC(CO)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O 6360538 AQTKXCPRNZDOJU-VCQFTWBDSA-N 254.235 -3.844 0 1 CAAF Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)o1 13532252 PWVUOVPUCZNICU-UACQAKEDSA-N 284.228 -2.422 0 1 CAAF O=C(O)[C@H]1CN[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]1O 95603656 UOPZEWVVILIZJY-FCAWWPLPSA-N 272.179 -1.983 0 1 CAAF N[C@@H](CO)[C@@H]1N[C@@H](Cc2c[nH]cn2)C(=O)N1CC(=O)O 98208761 QHHYSJJZGWVBMV-OYNCUSHFSA-N 283.288 -2.517 0 1 CAAF in-vitro CC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238732931 PGZALFYZAFKNTP-MPVQUNCYSA-N 264.274 -1.830 0 1 CAAF Cc1cn([C@@H]2O[C@]3(CO)COC[C@H]3[C@@H]2O)c(O)nc1=O 253848787 BIKHZVNLKQQGDN-ZOWUKKRWSA-N 284.268 -1.475 0 1 CAAF CC(C)(C)C(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 299807643 WJUVYOLWSPRZTM-LOLPMWEVSA-N 277.317 -2.009 0 1 CAAF CO[C@@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O 13783930 OVYNGSFVYRPRCG-KMPDEGCQSA-N 297.271 -2.033 0 1 CAAF O=C1C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CO1 15044145 MQEPWBMWFIVRPS-PPYOSNENSA-N 264.230 -2.882 0 1 CAAF endogenous,in-man C[S@@](=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261530 NEVSWSOSRAOCGK-LKWPHKCZSA-N 294.329 -1.484 0 1 CAAF endogenous,in-man CS(=O)(=O)/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 39003700 HZXNZIHOTIAJNJ-ALJCKFHDSA-N 298.313 -2.639 0 1 CAAF O=C1C[S@](=O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792849 WUEXTQUBBURITC-AIDWERKKSA-N 263.271 -2.513 0 1 CAAF Cn1ncnc1-c1o[nH]c(=O)c1C[C@@H](N)C(=O)O 13764883 XIRBLDYUXZIPCU-RXMQYKEDSA-N 253.218 -1.282 0 1 CAAF O=C(O)C1=C[C@H](OCCP(=O)(O)O)[C@H](O)[C@H](O)C1 29214459 DRAVWBWZFHKZFM-GJMOJQLCSA-N 282.185 -1.314 0 1 CAAF CN(C)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 87613172 SLNWRDWGFHZRAQ-PPSWKLDYSA-N 294.315 -1.411 0 1 CAAF O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c12 89723068 IWKXDMQDITUYRK-XWPZMVOTSA-N 266.257 -2.022 0 1 CAAF O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)O[C@@H]1[C@H](O)CO 98208958 JDFMKMOMBHLESC-AGZHHQKVSA-N 290.161 -3.744 0 1 CAAF in-vitro Nc1ncnc2c1ncn2[C@@H]1OC[C@](O)(CO)[C@H]1O 169314601 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COC(=O)Cn1c(=O)c(NC(C)=O)c2n(c1=O)CCN2 82204823 UMMQOPZPWBDCNL-UHFFFAOYSA-N 282.256 -1.433 0 1 CAAF O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1 165995059 HZCBTQNWTKRAGQ-YJBLWWEUSA-N 284.268 -1.664 0 1 CAAF C[C@H]1OC(=O)C=C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 169640422 KZOPXYPPFZYEHT-YQBGRFCFSA-N 290.268 -2.327 0 1 CAAF CN(C)S(=O)(=O)CCc1nc2c(O)nc(N)nc2[nH]1 586931371 BEGVLWUXTPRRPB-UHFFFAOYSA-N 286.317 -0.925 0 1 CAAF C[C@@H]1CC2=CNC(=N)N(O)[C@@]23[C@@H](O)C(=O)O[C@H]1[C@@H]3O 2356398436 ZQOMHZNEQCTSOM-DLIUEGRRSA-N 269.257 -1.475 0 1 CAAF O=C(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 2356619148 USFAYASKIQJDGW-RFHDDPBLSA-N 284.264 -1.970 0 1 CAAF Nc1ncnc2c1nnn2[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O 4830530 XKNNLGAIRDUJOQ-HXOWADHMSA-N 266.261 -1.921 0 1 CAAF N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 6524829 OTBZTPBBZITZBP-TVNFTVLESA-N 287.228 -3.432 0 1 CAAF O=C1C=C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)N1 13462556 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1 CAAF O=C(O)C[C@H](NC(=O)C[P@@H](=O)CO)C(=O)O 45392421 KALMNLLBQKBWSA-BYPYZUCNSA-N 253.147 -1.460 0 1 CAAF NS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586891064 QAOTUFAXDNLCLL-BDAKNGLRSA-N 287.297 -1.403 0 1 CAAF O=C(O)[C@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CN1 2356286363 OJEYXWIZDRJBDC-CQXFQOGNSA-N 293.272 -3.382 0 1 CAAF CC(=O)N[C@H](CO)C(=O)N[C@@H]1[C@H](O)[C@H](C)O[C@H](O)[C@H]1O 2356481596 VICBTWWDBMAFMD-WWTGTPBISA-N 292.288 -3.573 0 1 CAAF NCCN(CC(=O)O)C(=O)Cn1ccc(N)nc1=O 8382218 MFPUAOSBORLXTD-UHFFFAOYSA-N 269.261 -2.303 0 1 CAAF in-vitro Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 16953913 KIDOTSCXAILVGR-LRSZDJBLSA-N 281.272 -2.023 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@@](C)(O)[C@H]2O)c(=O)[nH]c1=O 35028991 JOJPQTZXYKHEDF-YRCORFKGSA-N 272.257 -2.153 0 1 CAAF Nc1nc(O)c2[nH]cc(CN[C@H](CO)[C@H](O)CO)c2n1 40901572 GOKSFCVRRRIUIY-RNFRBKRXSA-N 283.288 -1.951 0 1 CAAF C/C(N)=C1/C=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C1=O 102041773 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66102520 XGANFQBJMNBMCZ-DANLAGSESA-N 282.256 -1.728 0 1 CAAF C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O 100084759 RZSIIUVVXLZKJB-BSPBUIKGSA-N 298.288 -4.095 0 1 CAAF in-vitro O=C(OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 113610795 IMLGFCBIORERST-QMKXCQHVSA-N 276.134 -3.942 0 1 CAAF Nc1ncnc2nn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc12 1720023 RDPTWPVOUPSVOZ-ICKFSKTQSA-N 268.233 -2.585 0 1 CAAF NS(=O)(=O)c1cccc(NC(=O)CNCC(=O)O)c1 13472880 OQFDWUPIYVICLB-UHFFFAOYSA-N 287.297 -1.053 0 1 CAAF CC(C)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590604 PPOCTRFLRHRTTR-APLZJWDSSA-N 250.291 -1.151 0 1 CAAF endogenous,in-man Nc1ccn([C@@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(=O)n1 25999743 SPDJBYDDIKLCAW-MTSNSDSCSA-N 257.246 -2.173 0 1 CAAF C[C@@H](O)C(=O)SC[C@@H](C(=O)O)[C@@H](N)C(=O)O 26278994 DWPTUFGRYYIXHG-UOWFLXDJSA-N 251.260 -1.260 0 1 CAAF in-vitro,metabolite CN(C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O 29392044 VPOFQCMYQVSGLF-NQMVMOMDSA-N 269.301 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72135733 LQHNBZODSYXJJS-NOOOWODRSA-N 256.254 -1.133 0 1 CAAF C/C=C/[C@H](O)[C@H](O)/C=C\C(=O)OC[C@@H]1COC(=O)[C@@H]1O 83923761 JHQCSIROSIRYBV-FPZLZELISA-N 286.280 -1.082 0 1 CAAF in-vitro O=C1NC=N[C@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1 103167548 AVJVDZLVVKPJRB-WCQYABFASA-N 278.312 -1.145 0 1 CAAF NCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 169315770 ACYIXPATRLMHEU-BNDIWNMDSA-N 285.296 -1.676 0 1 CAAF O=C(O)[C@H]1C[C@H](O)[C@@H](O)[C@@H](CP(=O)(O)O)O1 169693659 QXHCBUMDYFOJMB-SLPGGIOYSA-N 256.147 -1.872 0 1 CAAF N[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]1O 2356514234 AYESCHMRXGYEFV-WPRNADSXSA-N 259.151 -3.751 0 1 CAAF Nc1ncnc2c1nnn2[C@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 16924168 XKNNLGAIRDUJOQ-IXROVEORSA-N 266.261 -1.921 0 1 CAAF O=C1C[S@@](=O)C=CN1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792846 WUEXTQUBBURITC-FRBBMTSHSA-N 263.271 -2.513 0 1 CAAF O=C(CN1C(=O)CC[C@@H]1C(=O)O)[C@H](O)[C@@H](O)[C@H](O)CO 2356636021 SJSYSMGHHNTWTD-JBABRTIHSA-N 291.256 -3.294 0 1 CAAF CO[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 6521150 MKAQFZOQMCAVDN-VAOFZXAKSA-N 272.257 -1.540 0 1 CAAF Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)o1 13211841 PWVUOVPUCZNICU-LCAOHGEVSA-N 284.228 -2.422 0 1 CAAF NC(=O)[C@H]1C[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@H]1O 26252142 RHLCZGAAPDLDIE-ZJRNDGRSSA-N 277.284 -1.218 0 1 CAAF Cc1nn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 28456799 HATZVQZKNIGBHR-RRKCRQDMSA-N 259.287 -1.403 0 1 CAAF O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1 113842046 UTAJPKQGORLGGP-GTQWGBSQSA-N 270.241 -2.054 0 1 CAAF CS(=O)(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 238758357 XRQJHDDQPDERJD-WDSKDSINSA-N 296.301 -2.208 0 1 CAAF N[C@H](CCC(=O)NC(=O)[C@H]1C[C@H](O)CN1)C(=O)O 261497380 NPKNLZYTSOWNFP-RRKCRQDMSA-N 259.262 -2.456 0 1 CAAF endogenous,in-vitro C[C@H](N)C(=O)N[C@@H](CNC(=O)C=CC(N)=O)C(=O)O 2356341091 GDQNPKRTTCRUSH-WDSKDSINSA-N 272.261 -2.939 0 1 CAAF N[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](N)[C@@H]1O 2356355390 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CC[C@H](C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356584420 DMALNKYCYUUBGC-GSVPJAPCSA-N 250.291 -1.151 0 1 CAAF CC(C)CC(=O)OC[C@H](CO)NC(=O)[C@H](N)CC(=O)O 27656017 BVWPIHCEVPDUPH-DTWKUNHWSA-N 290.316 -1.145 0 1 CAAF O=C(CP(=O)(O)O)N[C@@H](CP(=O)(O)O)C(=O)O 28104871 RAWATGYPOZRNCV-VKHMYHEASA-N 291.089 -2.089 0 1 CAAF NS(=O)(=O)OC[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1 28528295 JNTYPENMQJEONP-HTRCEHHLSA-N 289.269 -1.790 0 1 CAAF O=C1C[S@](=O)C=CN1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49792847 WUEXTQUBBURITC-LZXKDSNFSA-N 263.271 -2.513 0 1 CAAF N=C(N)N(CCC[C@@H](N)C(=O)O)[C@@H](CC(=O)O)C(=O)O 2356729074 FKQURHFEKDZPNG-RITPCOANSA-N 290.276 -1.698 0 1 CAAF Oc1ncnc2c1ncn2[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 105160122 UKUBRHKAZHFGHP-FCIPNVEPSA-N 268.229 -1.857 0 3 CAAF COc1nc(=O)cc(N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 1629755 KVEUMDZWQCDKJU-LPJZALPJSA-N 273.245 -2.554 0 1 CAAF O=C(O)c1ccc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 33913811 CRXJVFIHZPTDKA-NZFPMDFQSA-O 286.260 -2.355 0 1 CAAF in-vitro N[C@@H](CCSN[S@](=O)C[C@H](N)C(=O)O)C(=O)O 58638804 XTMCQXZWONKOFP-AGAJTWALSA-N 285.347 -1.898 0 1 CAAF in-vitro O=C(O)[C@@H]1C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CN1 85911847 OJEYXWIZDRJBDC-ORMLHCQYSA-N 293.272 -3.382 0 1 CAAF in-man NC(C[n+]1ccccc1)(P(=O)(O)O)P(=O)(O)O 103263985 HHLQCARAUNTAFD-UHFFFAOYSA-O 283.137 -1.058 0 1 CAAF OC[C@@H]1O[C@H](O[C@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 238750773 XAQWBYJKZNCZPL-WSLJHZJQSA-N 282.245 -4.119 0 1 CAAF O=C1CN=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2356308085 PICFAMQFTUCMDC-XAWUEOSKSA-N 282.256 -1.869 0 1 CAAF C[C@@H](O)[C@H](O)[C@@H]1CNC2=NC(N)=NC(=O)[C@@]2(O)N1 12495756 KJKIEFUPAPPGBC-PZXCLEAVSA-N 257.250 -3.769 0 1 CAAF endogenous,in-vitro Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H]2CO)c(=O)[nH]1 29207686 WEEWULQQRZZFSX-PBXRRBTRSA-N 251.246 -1.384 0 1 CAAF OCC(CO)N[C@H](CO)c1c[nH]c2c(O)ncnc12 40423828 ILZZOWHQKQXYCL-MRVPVSSYSA-N 268.273 -1.360 0 1 CAAF O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 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CS(=O)(=O)N1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C1 2356823371 GLYSMURNOJSQAI-DTWKUNHWSA-N 287.341 -1.537 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1OC[C@@](O)(CO)[C@H]1O 3650515 IVZPUWMBSKGJLT-QUNWWBBNSA-N 267.245 -1.978 0 1 CAAF CCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 5973254 RYIWDDCNJPSPRA-UVOCVTCTSA-N 250.291 -1.007 0 1 CAAF in-vivo O[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@@H]1O 13543945 FVPQAMUWCNJRQW-WFYDOBNLSA-N 282.245 -4.119 0 1 CAAF in-vitro C[C@H](O)C[C@H](O)[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12 38600493 BWAQHMTWORTVIR-LLMWYWFASA-N 261.318 -1.953 0 1 CAAF COCCn1c(=O)c(NC(=O)CN)c2n(c1=O)CCN2 82204773 CDRPNAAEZDMAJJ-UHFFFAOYSA-N 283.288 -2.021 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O 2356286765 PYZOOLFZYUPBKZ-OYNCUSHFSA-N 290.345 -1.823 0 1 CAAF O=C(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C[C@H](O)CN1 2356347387 GUEWQMQDXXTGGY-HHOQABIASA-N 293.272 -3.948 0 1 CAAF CC1(C)O[C@H]2CO[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O1 4127097 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40476939 AGTSIBCOONKRQR-NNYUYHANSA-N 298.387 -1.459 0 1 CAAF C[C@@]1(N)[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)ncnn12 148180926 YIVWMIFQOSMPMS-HGIWHZBTSA-N 280.288 -1.783 0 1 CAAF O=[N+]([O-])c1nccn1CS(=O)(=O)NCCO 211177533 PCALTIOLOURSDY-UHFFFAOYSA-N 250.236 -1.340 0 1 CAAF O=C(N[C@H](Cn1ccc(O)nc1=O)C(=O)O)C1CC1 2356286008 GXIRLPDBIGDXCV-SSDOTTSWSA-N 267.241 -1.072 0 1 CAAF C[C@@H]1[C@H]2O[C@@]3(O)O[C@H]1[C@@H]1[C@H](O)NC(=N)N[C@@]1([C@H]2O)[C@H]3O 2356430258 RMAHGNDIHNOZMD-XFBTZIKBSA-N 287.272 -3.397 0 1 CAAF NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)C3=O)[C@@H]2N=CN1 4099142 WZHRQXFILFZGEU-HRPRGUDVSA-N 267.245 -2.937 0 1 CAAF in-vitro NC[C@H](O)CNCCCCCCCNC[C@@H](O)CN 13650054 FMUSVMSNYAEIMZ-STQMWFEESA-N 276.425 -1.245 0 1 CAAF O=C(O)[C@@H]1C[C@](O)([C@]2(O)OC[C@@H](O)[C@H]2O)C(=O)N1 14856837 FLVJBXHFHKVHJN-SUYHMOMWSA-N 263.202 -3.869 0 1 CAAF endogenous,in-man NC[C@H](O)C[C@@H](N)CC(=O)NN1CCC[C@@H]1C(=O)O 26491607 KKNAMZNJLUPXQA-IWSPIJDZSA-N 274.321 -2.006 0 1 CAAF 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endogenous,in-vitro CN1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)[C@@H]21 169319264 OBUOOCRWLIXFRJ-GRUVDUQJSA-N 296.283 -3.038 0 1 CAAF O=C(NCC(F)(F)F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169340762 LXPINBJVPAUTCY-BNWJMWRWSA-N 289.206 -2.493 0 1 CAAF O=C(CCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 253637765 LAQKKQFWKYMOEJ-XVYGMDRTSA-N 265.262 -3.673 0 1 CAAF O=C(O)C1=C[C@H](OC[C@H](O)P(=O)(O)O)[C@H](O)[C@@H](O)C1 299841542 RKOICBJWEBUMHQ-RULNZFCNSA-N 298.184 -1.996 0 1 CAAF investigational CN(C)C(=O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1 40937023 PCVMKBXIOOPECB-BWZBUEFSSA-N 259.262 -2.141 0 1 CAAF NC(=O)Cn1c(=O)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O 45364499 SVUADBNELBSDHF-NYNCVSEMSA-N 285.256 -2.864 0 1 CAAF NC(=O)CCC(NC(=O)[C@H](N)CC(N)=O)=C(O)O 100386028 LAWRKXDSLFDONP-SCSAIBSYSA-N 260.250 -2.144 0 1 CAAF endogenous,in-vitro Nc1nc2c(c(=O)[nH]1)N[C@H]([C@H](O)[C@H](O)CO)[C@H](O)N2O 4096665 KQZRTOGFDRQBSR-FARDDQBMSA-N 289.248 -3.626 0 1 CAAF in-man 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Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]23CCO3)c(=O)n1 103266412 IAWVRYQPXVENTD-PNHWDRBUSA-N 269.257 -1.765 0 1 CAAF C[C@H](O)[C@@H](NC(=O)[C@H]1CC[C@@](O)(CN)C(=O)N1)C(=O)O 238772283 ZVGWGRIWDBHNIQ-ZSJKCOSDSA-N 289.288 -3.095 0 1 CAAF O=C(Cc1ccc(F)cc1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 1772615531 IXEUZFAEYSCCLB-UNJBNNCHSA-N 298.314 -1.461 0 1 CAAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@@H]2C[N@]21 2356428540 OWRDBHAORITUMQ-LHHLIMDBSA-N 271.317 -1.644 0 1 CAAF CC=C[C@H](O)[C@H](O)C=CC(=O)OC[C@@H]1COC(=O)[C@H]1O 2356523899 JHQCSIROSIRYBV-KLBPJQLPSA-N 286.280 -1.082 0 1 CAAF Cc1cc(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1 8829495 YTXIGTCAQNODGD-MLGHIDQZSA-N 286.280 -1.121 0 3 CAAF OC[C@@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@H]1O 39033 MRWXACSTFXYYMV-QHOPCYEYSA-N 252.230 -1.562 0 1 CAAF in-vivo O=c1[nH]cnc2c1ncn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 17421489 UKUBRHKAZHFGHP-HUEBKHCJSA-N 268.229 -2.269 0 1 CAAF CO[C@@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@H]1CO 27437491 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O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1 49015867 CKDZRXBDXPNQDD-FNCVBFRFSA-N 260.246 -2.590 0 1 CAAF CN(C)Cc1cn(C[C@@H]2C[C@H](N)[C@H](O)[C@@H]2O)nn1 2356319650 UJWRVUDJXAQGEU-BBHBSTQDSA-N 255.322 -1.591 0 1 CAAF O=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356689256 CJQCIXJPXYAJCU-XHJNMGKDSA-N 298.291 -1.314 0 1 CAAF O[C@@H]1[C@H](O)OC[C@@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 13371711 FVPQAMUWCNJRQW-KMQPUANYSA-N 282.245 -4.119 0 1 CAAF in-man C[C@@H]1S[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O 26152862 RFHOBTPAYCNVAC-GNFDWLABSA-N 260.204 -1.360 0 1 CAAF C[C@H](O)[C@H](NC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O 95619746 JUBGLICOZRKBCO-YVKFXGPTSA-N 281.261 -3.789 0 1 CAAF endogenous,in-man Cn1c(=N)c2ncn3c2n(c1=O)C[C@H]1O[C@H]3[C@H](O)[C@@H]1O 102133381 CPIBKKJETYJUKG-CRKDRTNXSA-N 279.256 -2.351 0 1 CAAF NC[C@@H]1CC[C@@H](N)[C@H](O[C@@H]2[C@@H](N)C[C@@H](O)[C@H](N)[C@H]2O)O1 238765168 RHKAQLAIYZGWPT-VUXKRZPDSA-N 290.364 -3.057 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@H](CO)[C@@H](O)[C@H]1O 261135348 LXVAIWUZNZMMBB-NHCLZDBUSA-N 281.272 -2.346 0 1 CAAF CNS(=O)(=O)NCc1nc2c[nH]c(=N)[nH]c-2n1 586943327 RDXJSOIUGNSGJJ-UHFFFAOYSA-N 257.279 -1.729 0 1 CAAF C[C@H]1O[C@@H](n2cnc3c(N)nc(NN)nc32)[C@H](O)[C@@H]1O 653847663 SWLHGOCMPAGXTI-UUOKFMHZSA-N 281.276 -1.667 0 1 CAAF O=C1O[C@H]([C@H](O)C[C@@H](O)C(O)O)CN2C(=O)CC[C@@H]12 2356616848 ILQOASSPNGAIBC-OSMVPFSASA-N 275.257 -2.675 0 1 CAAF NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O 12501195 KLJXQBRQPPSXPZ-IMVJXDEOSA-N 263.206 -4.418 0 1 CAAF CCO[C@@H]1O[C@H](CO)[C@@H](O)C[C@@H]1n1ccc(=O)[nH]c1=O 31899989 SOQXBYPSWNTGDD-WYOJIJJFSA-N 286.284 -1.418 0 1 CAAF Nc1nc(N)c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2n1 48995441 WTCULXXXTDDCLL-UMMCILCDSA-N 283.248 -3.003 0 1 CAAF O=C(O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@@H]2C(=O)O 95581864 RVLCVCHOUKAPIG-YHZLNDEXSA-N 282.252 -1.674 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)[C@@H](O)[C@H]1O 261189534 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14590603 PPOCTRFLRHRTTR-MVCUBJFGSA-N 250.291 -1.151 0 1 CAAF endogenous,in-man NC(=O)c1[nH]nc([C@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1N 29340090 OCJZNDIBMCCZDH-ZTQWCTEFSA-N 257.250 -3.182 0 1 CAAF CCN(CC)C(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 253682230 BJKQYRKHAHKCHM-YHPICNKRSA-N 277.317 -1.913 0 1 CAAF CN1Cc2c(O)nc(=O)n(C[C@H](N)C(=O)O)c2C1 1772585850 BJXZWHLUHLDGNK-LURJTMIESA-N 254.246 -1.694 0 1 CAAF C=CC(=O)N[C@@H]1CCN(c2ncc(C(N)=O)c(=N)[nH]2)C1 1857764245 XVHORVZLLWNYMP-SSDOTTSWSA-N 276.300 -1.131 0 1 CAAF O=P(O)(O)O[C@H]1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O 2356566512 KMEJCSKJXSBBAN-NLZQRBTFSA-N 290.161 -3.744 0 1 CAAF COc1ncn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)n1 1624470 QJILVROEIMWXGZ-PRJMDXOYSA-N 255.230 -2.158 0 1 CAAF O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 3869807 JDTUMPKOJBQPKX-MVIOUDGNSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro O=C(O)[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O 17022750 OHKLEIJCOJXRTB-ZLUOBGJFSA-N 260.177 -1.591 0 1 CAAF CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 17192898 UZKGZRGNYURGOF-BNWJMWRWSA-N 258.248 -2.672 0 1 CAAF O=C(Nc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 26830293 ACZBWELNTOVRFG-ZIQFBCGOSA-N 283.280 -1.533 0 1 CAAF NC[C@H](Cn1ccc(N)nc1=O)OCP(=O)(O)O 26980960 COMAGLUUVJLFDY-ZCFIWIBFSA-N 278.205 -1.695 0 1 CAAF N[C@@H](CCSC[C@H]1O[C@H](O)[C@H](O)[C@H]1F)C(=O)O 45348281 PXNSHTCESFYLEA-OLZYGLLZSA-N 269.294 -1.062 0 1 CAAF N[C@@H](CCC(=O)N1C[C@H]2C(C(=O)O)=NO[C@H]2C1)C(=O)O 653779556 VGUGMBYMNOAWGC-VQVTYTSYSA-N 285.256 -1.524 0 1 CAAF CC(C)[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O 2356285464 OANCGDPJMNPBDV-LALMQGGXSA-N 279.289 -2.513 0 1 CAAF CC1=C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)NC1=O 2356460636 DIGVBHULAMIYSO-RUEXUQCSSA-N 275.257 -2.795 0 1 CAAF OC[C@H](O)[C@@H]1O[C@H](c2ccco2)O[C@H](CO)[C@H]1O 256014846 YZNXOCVTNIERFC-GDWDKGMLSA-N 260.242 -1.231 0 3 CAAF C[C@H]1N[C@@](CO)(CNC(=O)[C@@H](N)CO)[C@@H](O)[C@@H](O)[C@H]1O 36351334 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CAAF C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O 39797316 BUDNAJYVCUHLSV-ZLUOBGJFSA-N 291.260 -3.145 0 1 CAAF in-vitro COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 45373893 ZFGXLMOSPYTMSY-SYHAXYEDSA-N 289.244 -2.963 0 1 CAAF N[C@H](CC[P@](=O)(O)[C@@H](CC(=O)O)C(=O)O)C(=O)O 149044668 WCHLSNCUKVAGGK-UHNVWZDZSA-N 283.173 -1.013 0 1 CAAF CC(C)(C)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1 169311029 MDXZSORDEXNITP-SYHAXYEDSA-N 287.316 -1.383 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN=O)[C@@H](O)[C@@H]1O 169728737 KDVSVKZIQSQCOQ-UHTZMRCNSA-N 280.244 -1.206 0 1 CAAF O=c1nc(O)n(COC(CO)CO)c2no[n+]([O-])c12 299826256 FRIMMAMRDWFWQN-UHFFFAOYSA-N 274.189 -2.949 0 1 CAAF CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3COC3)C2)C1=O 2356290023 HIMQCLKRRHMNDJ-VHSXEESVSA-N 281.312 -2.127 0 1 CAAF N[C@H]1C[C@@H](N)[C@@H](O)C[C@@H]1C(=O)N1CCC2(CC1)OCCO2 27082172 LESWITQZGQHCBD-YFKTTZPYSA-N 299.371 -1.223 0 1 CAAF C[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)O1 33854759 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O=C1N[C@@H](CO)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49114595 JUJHLFFBRZXSTL-JGKVKWKGSA-N 260.246 -2.675 0 1 CAAF NCCCNCCCNCCCn1ccc(=O)[nH]c1=O 84687505 IIXAISBDVXDKGM-UHFFFAOYSA-N 283.376 -1.155 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@H](F)[C@H](CO)[C@@H]1O 253634732 VCTKMSFTWMTUFD-RATXRWOQSA-N 283.263 -1.368 0 1 CAAF N[C@@H]1[C@H](O)[C@H](COP(=O)(O)O)O[C@@]1(O)CO 2356397250 KYORZMSTOXVELJ-KCDKBNATSA-N 259.151 -3.136 0 1 CAAF O=c1nc[nH]c2c1ncn2[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 104290623 UKUBRHKAZHFGHP-SXVXDFOESA-N 268.229 -2.269 0 3 CAAF COC(=O)N[C@]1(C(N)=O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 8205403 ZQTAMPRAONLFQI-SWHIICLGSA-N 280.233 -4.002 0 1 CAAF C[S@](=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261532 NEVSWSOSRAOCGK-ONGNITBBSA-N 294.329 -1.484 0 1 CAAF endogenous,in-man O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)[C@@H](O)C2)cc1Cl 27438923 SHHXJBIJJHZRJO-MHSYXAOVSA-N 276.676 -1.127 0 1 CAAF Nc1nc(F)nc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1 29249810 KGKZDMRKMUNEDN-VPENINKCSA-N 270.224 -1.417 0 1 CAAF CC(=O)[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 2356322370 XBPHQASFDKGYPZ-FALICOJDSA-N 294.256 -3.171 0 1 CAAF CCCC(=O)OC[C@H](CO)NC(=O)[C@H](N)CC(=O)O 27654284 XASUUYULQBMOEH-JGVFFNPUSA-N 276.289 -1.391 0 1 CAAF COC(=O)[C@]1(OC)C[C@@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1 238730986 ONBAYYSFFLRVTL-KLLIMFATSA-N 296.272 -3.273 0 1 CAAF OC[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356394599 DUUKYOAVWFMSKJ-FNADHFCLSA-N 284.261 -4.483 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3S[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 3942248 NNQXXWXKJFKCQU-FULWYAMNSA-N 298.328 -1.681 0 1 CAAF OC[C@@H]1O[C@H](n2nc3ccccc3n2)[C@@H](O)[C@@H](O)[C@@H]1O 6576758 ZVXPPRPCRWUYHG-OSUNSFLBSA-N 281.268 -1.596 0 1 CAAF OC[C@H]1O[C@@H](OCc2ccoc2)[C@@H](O)[C@@H](O)[C@@H]1O 15219977 SPFOGLIFWSAONR-SAVGLBRCSA-N 260.242 -1.404 0 1 CAAF endogenous,in-man NC(=O)CC[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O 15261267 BRAPCANIBVCQTR-NTSWFWBYSA-N 276.245 -1.387 0 1 CAAF NC(=O)NCCNC[C@@H](O)COc1ccccc1C(N)=O 27180034 STFNZCRRPGPEDJ-SECBINFHSA-N 296.327 -1.217 0 1 CAAF N[C@H]1NC(=O)N([C@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)C=C1F 66112671 VLGFYAWGFBFWOS-HEIBUPTGSA-N 279.293 -1.737 0 1 CAAF OC[C@H]1O[C@@H](c2c(O)cccc2O)[C@H](O)[C@@H](O)[C@@H]1O 66251821 VADGTXQGLXHNFX-URYVQPGZSA-N 272.253 -1.387 0 1 CAAF biogenic,in-vitro O=C(O)[C@@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CN1 2356286365 OJEYXWIZDRJBDC-RRVXVBPLSA-N 293.272 -3.382 0 1 CAAF CC(=N)NCCS(=O)(=O)CC[C@H](N)C(=O)O 27657299 PYEUMXNYKBZUOL-ZETCQYMHSA-N 251.308 -1.210 0 1 CAAF O=C(O)[C@@H]1O[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@H]1O 34920355 COJBCAMFZDFGFK-TVSWGBMESA-N 274.203 -3.302 0 1 CAAF in-vivo Nc1ncnc(=O)n1C[C@H]1CO[P@](=O)(O)CO1 40834577 UAPFSERRGPQDPO-YFKPBYRVSA-N 262.162 -1.221 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)cc1F 48995322 MVEGNDZJMMSVLR-UAKXSSHOSA-N 264.184 -1.736 0 1 CAAF O=C(c1ccco1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356416119 JDGRHJLOLKKFQC-HUBMKLMBSA-N 258.226 -1.695 0 1 CAAF O=c1ccn([C@H]2S[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 1626883 MUSPKJVFRAYWAR-YTQLPXDHSA-N 260.271 -2.135 0 1 CAAF C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 82149392 CCMAOVDWTXGECN-ZCIPGPJXSA-N 264.274 -2.259 0 1 CAAF N=C1N(O)[C@@H](CO)[C@H]2N=C(N)N[C@]23N1CCC3(O)O 210988066 KUMXVBFFVVLQFX-ZDEZVYLVSA-N 272.265 -3.644 0 1 CAAF endogenous,in-man N=c1nc2c(ncn2C[C@H](O)CP(=O)(O)O)c(N)[nH]1 1911576770 KIPGPVRITMQZCU-BYPYZUCNSA-N 288.204 -1.640 0 1 CAAF OC[C@H]1O[C@@H](OCc2cccnc2)[C@@H](O)[C@H](O)[C@H]1O 2356571234 LWBIIACCGLWTMU-CSYMLDBXSA-N 271.269 -1.602 0 1 CAAF O=c1cnn([C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 5605666 XZRDFSAXRHHVPX-PNKGULFTSA-N 275.217 -4.096 0 1 CAAF C[C@]1(/C=C\CO)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O 27195484 SXFNTTJHGURFHD-BJTZKDDDSA-N 275.282 -1.266 0 1 CAAF N[C@@]1(C(=O)N[C@@H](CO)C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 28469061 UGVWAHAVAFASJX-QIMCWZKGSA-N 272.257 -2.014 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1 39040549 AWNGSFAGXKOIML-VFUOTHLCSA-N 291.216 -4.803 0 1 CAAF in-vitro O=C1N=CN=C2[C@@H]1C=CN2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49000857 KGNIAUPHJKENIG-ANXQYSSRSA-N 267.241 -2.162 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2S[C@H](O)[C@H](O)[C@H]2O)cc1F 58561840 AROJDDVCKGNWSS-VLVWYGMNSA-N 264.234 -2.039 0 1 CAAF CC(=O)N[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 87721896 FTRONOHIPSHEEC-HLQDMEJYSA-N 294.271 -1.879 0 1 CAAF OC[C@H]1O[C@@H]2SC(NCC3CC3)=N[C@@H]2[C@@H](O)[C@@H]1O 169711299 PXJLQUGEQWJNPG-VVULQXIFSA-N 274.342 -1.104 0 1 CAAF CC(=O)NC[C@@H]1OC[C@H](NC2CCN(C(C)=O)CC2)[C@@H]1O 2356286839 AMCACDRFCHCLAR-IHRRRGAJSA-N 299.371 -1.149 0 1 CAAF O=C(CN1C(=O)CC[C@@H]1C(=O)O)[C@H](O)[C@H](O)[C@@H](O)CO 2356636023 SJSYSMGHHNTWTD-XWPZMVOTSA-N 291.256 -3.294 0 1 CAAF Nc1ncnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c12 105411071 KEHFJRVBOUROMM-VITNAHMWSA-N 266.257 -1.306 0 3 CAAF Nc1nc2c(ncn2O[C@H]2CO[C@H](CO)O2)c(=O)[nH]1 6585531 ZYDOKCBPPADECG-WHFBIAKZSA-N 269.217 -2.178 0 1 CAAF O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]1 12959163 TVCBDTCUOVDLNZ-XYXSHXKPSA-N 261.259 -2.088 0 1 CAAF N[C@H]1NC(=O)N([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)C=C1F 66112673 VLGFYAWGFBFWOS-QQGCVABSSA-N 279.293 -1.737 0 1 CAAF NC(=O)c1cnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)s1 169315819 TZSLTIJMUWSCFQ-SHUUEZRQSA-N 260.271 -1.604 0 1 CAAF O=C(N[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccncc1 169345107 HPDBUIQSYRRMCD-HTFKAIDBSA-N 298.251 -2.296 0 1 CAAF CC(=O)O[C@@H](C)[C@@H](O)c1nc2c(=O)[nH]c(N)nc2[nH]c1=O 238781392 FRQCXAWQCDDXLK-CLTAVNFZSA-N 295.255 -1.426 0 1 CAAF N[C@@H]1N=CNc2c1ncn2[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O 2356328545 AZCMSINCRRCFLD-YNQOYZDOSA-N 255.234 -2.137 0 1 CAAF CO[C@@H]1[C@H](O)[C@H](O)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]21 2356345464 RKOWTPQPVCUEFB-PRBIZTCRSA-N 264.230 -1.704 0 1 CAAF OC[C@H](O)[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356398027 UGJALIVEHMFBSP-MIELWEBNSA-N 284.261 -4.483 0 1 CAAF O=P(O)(O)O[C@@H]1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O 2356566510 KMEJCSKJXSBBAN-GAMYMIBYSA-N 290.161 -3.744 0 1 CAAF N=c1nc(O)c2ncn(C[C@@H]3O[C@H](O)[C@H](O)[C@@H]3O)c2[nH]1 2356790075 FBTGMJHOCJHOGX-PXMDKTAGSA-N 283.244 -2.617 0 1 CAAF CO[C@]12C[C@H](O)[C@@H](NC(=O)c3ccc[nH]3)[C@H]1NC(=O)N2 2356806027 ZZJPCYJWUMVAAE-FNOROQBZSA-N 280.284 -1.098 0 1 CAAF O=c1ccn([C@@H]2C[C@H](CO)C[S@](=O)C2)c(=O)[nH]1 5809255 NFCKJEVFTIIMMJ-GMJGCRJXSA-N 258.299 -1.161 0 1 CAAF Nc1nc(=O)c2c([nH]1)NC[C@@H]([C@@H](O)[C@@H](O)CO)N2 13523437 XHIXPVCTDRNTTC-RVJQKOHUSA-N 257.250 -2.728 0 1 CAAF endogenous,in-vitro [N]=C=C1C=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)NC1=O 2356860428 YFIXQWZNXJTWEF-CHIQAWFVSA-N 254.222 -3.318 0 1 CAAF NCC(=O)N[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 13514189 OBQMLSFOUZUIOB-QMTIVRBISA-N 286.177 -3.383 0 1 CAAF in-vivo,metabolite O=C(O)[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O 58638802 GQQWVQCNFJXTNV-CXERMUKYSA-N 254.191 -4.406 0 1 CAAF in-vitro N=C1N=C(O)C2=N[C@H]([C@H](O)[C@H](O)CO)CNC2=N1 62612617 OQQBPBZWMGTIFN-RPDRRWSUSA-N 255.234 -2.583 0 1 CAAF in-vitro O=c1oc2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238753410 KEFOTZFJKRFDOP-RMPHRYRLSA-N 297.263 -1.433 0 1 CAAF O=C(CCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253637763 LAQKKQFWKYMOEJ-WKJNEKBSSA-N 265.262 -3.673 0 1 CAAF Cc1cn([C@H]2C[C@H](N)[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 1636708 RZJBKFGYCWCCIL-XVMARJQXSA-N 255.230 -1.456 0 1 CAAF OC[C@H]1O[C@@H](c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 16052026 QRWWXASRKFWQRP-ZIQFBCGOSA-N 272.253 -1.387 0 1 CAAF in-vitro Nc1ncnc2c1ncn2[C@@H]1[C@@H](F)[C@@H](CO)[C@@H](O)[C@@H]1O 34130810 LFSGVDMIBZBPPJ-RVKVMSFUSA-N 283.263 -1.368 0 1 CAAF C[S@](=O)Cn1nnc2c(C(N)=O)ncn2c1=O 43206593 ZOYWFVKUXREUOQ-QGZVFWFLSA-N 256.247 -2.279 0 1 CAAF O=[N+]([O-])N1[C@H]2OC3O[C@H]2N([N+](=O)[O-])[C@@H]2OC3O[C@@H]21 105498599 XXEQEMFCUFXLME-GESPQVAWSA-N 262.134 -1.949 0 1 CAAF COC(=O)C(=O)Cc1nc2nc(N)[nH]c(=O)c2[nH]c1=O 238733577 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C[C@H]1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 1616770 KFCSMTRZGREXSN-ICQCTTRCSA-N 281.272 -1.806 0 1 CAAF C[C@H]1OC(=O)C=C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13462035 KZOPXYPPFZYEHT-YQHDLREDSA-N 290.268 -2.327 0 1 CAAF in-man C[C@@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 14886100 ZQPNYWQWLHIEET-VUMGGCQHSA-N 280.273 -2.701 0 1 CAAF NC1=NC(=O)[C@H]2N=CN(C[C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1 169326496 YINZGDAESGXPMG-CWKFCGSDSA-N 281.272 -2.537 0 1 CAAF C[C@H](N)C(=O)NC[C@H](O)[C@@H]1O[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O 26398465 BLJHGKBEELKOCL-WEHQQBAWSA-N 292.288 -3.225 0 1 CAAF Nc1c[n+](CC(P(=O)(O)O)P(=O)(O)O)ccn1 28475368 FYPDTPQAVDSIHB-UHFFFAOYSA-O 284.125 -1.367 0 1 CAAF CC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O 28884898 BYWLLKMOKXJSKL-PKIKSRDPSA-N 271.273 -1.783 0 1 CAAF NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(N)=O 49031194 WBFQAJFKJBJKHX-NKIIXMILSA-N 285.256 -2.703 0 1 CAAF O=c1nc(O)cnn1[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O 254081238 XZRDFSAXRHHVPX-BOSCHMPASA-N 275.217 -3.684 0 1 CAAF NC/C=C/c1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 28246364 WAMWATABORFTJY-CTNBOOGPSA-N 283.284 -1.851 0 1 CAAF C[n+]1ccn(COCCS(C)(=O)=O)c1C(N)=O 28770146 KLZIFLWRDKSYNS-UHFFFAOYSA-O 262.311 -1.570 0 1 CAAF C[C@H]1O[C@H](O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)C[C@H](O)[C@H]1O 238771952 WQSBGIYRUPQJLG-RBLWNENSSA-N 278.301 -1.284 0 1 CAAF O=C(N[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)c1ccncc1 253635964 HPDBUIQSYRRMCD-OKZKDYFGSA-N 298.251 -2.296 0 1 CAAF O=c1nc(O)c(F)cn1[C@@H]1CO[C@H](CO)[C@H](O)C1 253664164 MMJSIZUWZSBJLM-UIISKDMLSA-N 260.221 -1.229 0 1 CAAF CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13611525 XTJPMALIPQWXDY-KQYNXXCUSA-N 296.287 -1.938 0 1 CAAF O=c1[nH]c(=O)n([C@H]2[C@H](O)[C@@H](CO)O[C@H]2CO)cc1F 31897642 CJVOVFBFZHWDMB-LXGUWJNJSA-N 276.220 -2.670 0 1 CAAF CCCn1nc(C2=C(N)NON2)nc1C1=C(N)NON1 38190854 AZHWQKVREXJRBF-UHFFFAOYSA-N 281.280 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285.260 -2.438 0 1 CAAF N[C@H]1C[C@@H](N)[C@H](O)C[C@H]1C(=O)NCCCN1CCCC1=O 40476937 AGTSIBCOONKRQR-WRWGMCAJSA-N 298.387 -1.459 0 1 CAAF OC[C@H]1O[C@]2(N[C@@H](O)CN=C2O)[C@H](O)[C@@H](O)[C@@H]1O 45340196 PDBGJSFWRCBNGD-LVARCHJNSA-N 264.234 -3.965 0 1 CAAF N[C@@H](COC(=O)C[C@@](O)(CC(=O)O)C(=O)O)C(=O)O 95635791 VUCUBBUVSXVGGY-IGJIYHIXSA-N 279.201 -2.378 0 1 CAAF in-vitro OC[C@H](O)C[C@@H](O)[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12 169370639 HFTWYUZUQUCVPO-RYMQJWISSA-N 277.317 -2.980 0 1 CAAF CNc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 238744627 RXIOUKMMKDIKEO-IQEPQDSISA-N 295.299 -1.212 0 1 CAAF CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C=O)C2)C1=O 2356659557 IQXUFNUCIQHFIM-QWRGUYRKSA-N 295.339 -1.199 0 1 CAAF NS(=O)(=O)O[C@H]1CCCC[C@@H]1OS(N)(=O)=O 5133929 BBIWRFKOWXOEJI-WDSKDSINSA-N 274.320 -1.262 0 1 CAAF CSC[C@@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O 12494658 JTFITTQBRJDSTL-KCDKBNATSA-N 260.204 -1.095 0 1 CAAF endogenous,in-man O=c1n([C@H]2CO[C@H](CO)O2)cc(F)c2nc(CO)cn12 26831054 BKHIPPPEHHFBJA-BDAKNGLRSA-N 285.231 -1.009 0 1 CAAF Nc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 48998141 KAOADVUNJRNYSB-UMMCILCDSA-N 283.248 -3.003 0 1 CAAF Nc1nc2[nH]nc(CCC(=O)O)c(=O)c2c(=O)[nH]1 95921348 CGUTUVAIFLDCOT-UHFFFAOYSA-N 251.202 -1.394 0 1 CAAF in-vitro NC1=NC(OC[C@@H]2C[P@](=O)(O)CO2)=C[C@@H](N)N1O 102080025 BAFIEGCYWSJUAD-RITPCOANSA-N 278.205 -1.225 0 1 CAAF NCCC[C@H](O)[C@H](NCCCC[C@H](N)C(=O)O)C(=O)O 238743248 BXIIAVYQZFGZAI-GUBZILKMSA-N 291.348 -1.289 0 1 CAAF Cc1ccccc1C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 6234566 ZWRASUMSHKKCJN-KSFQGOMNSA-N 297.307 -1.475 0 1 CAAF Nc1nc2c(ncn2O[C@H]2CO[C@@H](CO)O2)c(=O)[nH]1 6585532 ZYDOKCBPPADECG-UHNVWZDZSA-N 269.217 -2.178 0 1 CAAF C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O 13520692 DKJPOZOEBONHFS-ZLUOBGJFSA-N 275.261 -2.118 0 1 CAAF in-vitro O=C(O)CNC[C@@H](O)[C@H](NCC[C@@H](O)C(=O)O)C(=O)O 15122228 SEATYFZPTMHEIW-JKMUOGBPSA-N 294.260 -3.100 0 1 CAAF endogenous,in-man Cc1cn([C@H]2C[C@H](O)[C@H](CN(C)CCO)O2)c(=O)[nH]c1=O 27079040 FWYNPYUVXGJIAJ-GARJFASQSA-N 299.327 -1.582 0 1 CAAF NCCCC[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O 50026812 JPNRPAJITHRXRH-NKWVEPMBSA-N 260.294 -2.113 0 1 CAAF endogenous,in-man OC[C@H]1N[C@@H](Cc2c[nH]c3c(O)ncnc23)[C@@H](O)[C@@H]1O 89470116 GDKTVHSTESKMGV-AMDBMLIDSA-N 280.284 -1.740 0 1 CAAF CO[C@H]1O[C@H](CNC(=O)c2ccccc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c1ccccc1 13514113 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C=C1C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1 238754451 YFLYYNILOZPVCQ-KAMPLNKDSA-N 260.242 -1.769 0 1 CAAF CCCCN[C@@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H](CO)N1 253806489 LQOTZIXQEUPISA-HPENLJRUSA-N 263.338 -2.704 0 1 CAAF O=C(O)[C@@H]1CCC(=O)N1C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O 2356682477 VMOJEEZNLOLYBG-FXPUXYKOSA-N 291.256 -3.137 0 1 CAAF CC1(C)COC(=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13460782 BFCZPWYLRHFBNO-PFQGKNLYSA-N 292.284 -2.246 0 1 CAAF in-man O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O 27074122 FGBUWEZNDHHQFI-ROHCDXGRSA-N 252.230 -1.853 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NO)c(=O)n1 27560459 OIOSUZOFPFRFEJ-XVFCMESISA-N 258.234 -2.577 0 1 CAAF C[C@@H]1N[C@@](CO)(CNC(=O)[C@@H](N)CO)[C@@H](O)[C@@H](O)[C@H]1O 36351335 JBMBXISTZSRUKB-ABBMGWFNSA-N 293.320 -4.772 0 1 CAAF C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O 39797403 BTBUEVAGZCKULD-XPUUQOCRSA-N 283.288 -2.015 0 1 CAAF in-vitro COCCn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H](C)CN2 82212337 VXAHFBNTHRUKLA-ZETCQYMHSA-N 297.315 -1.460 0 1 CAAF N=C1NC(=O)N([C@@H]2C[C@H](O)[C@H](CO)O2)[C@@H](O)[C@@H]1O 2356342665 CBYMMQQFLSFSMF-WBPSRJQOSA-N 261.234 -2.864 0 1 CAAF OC[C@@H]1NC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O 2356565753 KCSBPSPWZAGWAF-DZSILCKYSA-N 295.288 -4.504 0 1 CAAF Nc1ccnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 3870510 NVUDDRWKCUAERS-QSKNDCFUSA-N 266.257 -1.375 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1[C@@H](O)C=C(CO)[C@H]1O 5615979 QTTPSWNJDDVBIP-CNUIFLNQSA-N 263.257 -1.396 0 1 CAAF CC[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O 12378542 OULDILXOVFVVGR-OZFBMCPLSA-N 277.317 -1.255 0 1 CAAF C[C@@H](N)C(=O)OC[C@H]1CNc2nc(N)[nH]c(=O)c2N1 13648204 AECPLDIAUVDACN-RFZPGFLSSA-N 268.277 -1.552 0 1 CAAF C[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14916899 ZLXYJEYKAQYNPV-OMCDLXCCSA-N 252.263 -2.428 0 1 CAAF endogenous,in-man Nc1nc2c(ncn2[C@H]2CC2(CO)CO)c(=O)[nH]1 27095569 UYCNGPJNQAUHEN-YFKPBYRVSA-N 251.246 -1.382 0 1 CAAF Nc1nc(=O)n([C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Cl 29466239 GWPPUQWJIATROB-MLQRGLMKSA-N 275.692 -1.246 0 1 CAAF O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccs1 40564069 GQGRUOGXKBCJGQ-QVPLNXPXSA-N 289.309 -1.722 0 1 CAAF Nc1ccc(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 62233180 DZWLQKNUQNGEPR-KSLZLVKMSA-N 299.279 -1.775 0 1 CAAF in-vitro Cn1c(=O)[nH]c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N 101476608 WRKSCDGOQXKDME-CRKDRTNXSA-N 297.271 -2.846 0 1 CAAF O=C1NC=N[C@@H]2C1=C1CCCN1[C@]2(O)N1CCOCC1 103167549 AVJVDZLVVKPJRB-DGCLKSJQSA-N 278.312 -1.145 0 1 CAAF O=C(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C[C@H](O)CN1 257429430 GUEWQMQDXXTGGY-BHYDHDTISA-N 293.272 -3.948 0 1 CAAF endogenous,in-man C[C@H]1OC(=O)C=C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356642525 KZOPXYPPFZYEHT-LMJIQULTSA-N 290.268 -2.327 0 1 CAAF C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13380242 ZLXYJEYKAQYNPV-REURDVHWSA-N 252.263 -2.428 0 1 CAAF in-man NC(=O)CN1CCCC[C@@H](NC(=O)[C@H]2CCCN2)C1=O 26576942 KSLHKSDJLTXMJI-NXEZZACHSA-N 282.344 -1.279 0 1 CAAF CNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 28949394 WWPJVPICPASDCK-MWKIOEHESA-N 258.234 -2.751 0 1 CAAF Cn1cnc(-c2nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]2)c1 40425017 KUWKORWPCMBEQQ-OPRDCNLKSA-N 268.273 -1.442 0 1 CAAF Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 84713199 GTQKOJVFDJDUGN-HMUNZLOLSA-N 299.279 -1.775 0 1 CAAF OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 96282380 HMCKNCPUDMTPEK-MEBFFEOJSA-N 283.324 -1.381 0 1 CAAF OC/C=C(\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238774122 NUNOGMGWJYGISP-JBWLPIRVSA-N 280.273 -3.286 0 1 CAAF O=P(O)(O)C[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O 253674416 SPMGFBFPGVDAAD-QJGAQZTCSA-N 258.163 -3.402 0 1 CAAF CC(C)([C@@H](NCC(CO)CO)C(=O)O)[SH](=O)=O 263620633 JZDISZICCOXTRF-ZETCQYMHSA-N 269.319 -1.980 0 1 CAAF in-vitro CO[C@H]1O[C@H](CSCCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O 1857636264 BDOOKFLCWHPBTQ-ZEBDFXRSSA-N 295.361 -2.343 0 1 CAAF CC(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@H](O)[C@H]1O 2356293816 KLOHJYRNACFGGJ-XEZLXBQYSA-N 297.359 -1.414 0 1 CAAF O=c1[nH]cnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 5724132 WKDMPDYUJKSXBW-CTIUBKRGSA-N 267.241 -1.595 0 1 CAAF O=C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1C[C@@H](O)CN1 14507875 GUEWQMQDXXTGGY-QABYPAFVSA-N 293.272 -3.948 0 1 CAAF endogenous,in-man N[C@@H](CCC(=O)NC(=O)[C@H]1C[C@@H](O)CN1)C(=O)O 95617743 NPKNLZYTSOWNFP-DSYKOEDSSA-N 259.262 -2.456 0 1 CAAF endogenous,in-man O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1 238754128 USFAYASKIQJDGW-KCUSNBPKSA-N 284.264 -1.970 0 1 CAAF N=c1nc2c(ncn2[C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(N)[nH]1 1857632865 QZPNFXSVURXZQT-PRJMDXOYSA-N 296.262 -1.687 0 1 CAAF O=P(O)(O)O[C@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O 2356324730 JZWRCHGIQIXEPB-FPRJBGLDSA-N 260.135 -3.104 0 1 CAAF C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C=CC(=O)O1 2356504751 DKSSVIPYOCVZLG-BACPFNKBSA-N 290.268 -2.327 0 1 CAAF CN(C)c1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 105219460 JHZKUIUDOKIAQC-LEIICMHDSA-N 296.287 -2.101 0 3 CAAF NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cp1 3794628 ZPICSEIKYNOUBZ-AFCXAGJDSA-N 261.174 -1.826 0 1 CAAF Nc1nc(=O)[nH]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 6283728 MIKUYHXYGGJMLM-BDXYJKHTSA-N 283.244 -2.687 0 1 CAAF C[C@](O)([C@@H](O)[C@@H](O)C(=O)O)[C@H](O)CO[PH](O)(O)O 27090338 KCJSRWPPWSGDLH-YCHQMNKZSA-N 292.177 -3.692 0 1 CAAF C[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)P(=O)(O)O 27321779 GUBSZZSMIQMSKR-WDSKDSINSA-N 288.262 -1.612 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@@H]2O)cc1F 31871682 BXHWKGLMPCAUQA-PPSQTFTMSA-N 294.210 -2.375 0 1 CAAF O=C1N[C@H](O)CCN1[C@H]1O[C@H](CO)[C@@H](O)C1(F)F 169699796 VUDZSIYXZUYWSC-GBNDHIKLSA-N 268.216 -1.567 0 1 CAAF C[C@@H]1O[C@H](c2nc3c(N)cccn3n2)[C@H](O)[C@H](O)[C@H]1O 299808687 ZHUDBOXDXHNECG-GWYYCADCSA-N 280.284 -1.146 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@H](NC2CCC2)[C@H]1O 2356302274 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QUPNYQFCFRSKQP-XQHKEYJVSA-N 270.281 -1.004 0 3 CAAF Nc1ncnc2c1ncn2O[C@@H]1CO[C@@H](CO)O1 5941409 DUXQOTRLIQRIIU-PHDIDXHHSA-N 253.218 -1.472 0 1 CAAF N[C@@H](CC[S@@](=O)CCC(=O)NCC(=O)O)C(=O)O 27089245 UXDXOLUBBFNALE-QQOXFEPMSA-N 280.302 -1.872 0 1 CAAF O=C(Cc1ccccc1)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 27525499 DCOSGHYDXOSEHQ-KLIAIHJMSA-N 297.307 -1.855 0 1 CAAF C[C@H](O)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27888090 FOZRUBDDQZJEKX-KDBVAPGDSA-N 288.325 -1.053 0 1 CAAF N[C@@H](CN1[C@@H](C(=O)O)CNC(=O)[C@H]1CC(=O)O)C(=O)O 85897451 YMWBMNRYRZKGFQ-KVQBGUIXSA-N 289.244 -2.873 0 1 CAAF O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O 104869509 JDTUMPKOJBQPKX-YTLHQDLWSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro C[C@]1(O)[C@H](c2c(F)cc3c(N)ncnn23)O[C@H](CO)[C@H]1O 114307268 NQTWYSXDLMFKMO-ZIYJGFGOSA-N 298.274 -1.005 0 1 CAAF CC(C)(C)C(=O)OCn1nnc2c(C(N)=O)ncn2c1=O 139946491 IWVFJYAIAGFMIS-UHFFFAOYSA-N 294.271 -1.068 0 1 CAAF O=C(NCC(F)(F)F)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169358592 LXPINBJVPAUTCY-OVHBTUCOSA-N 289.206 -2.493 0 1 CAAF Nc1nonc1-c1noc(-c2nonc2N)[n+]1[O-] 1860197 OGJKQPAPWIJCOB-UHFFFAOYSA-N 252.150 -1.428 0 1 CAAF Cn1c(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O 48999317 NGSRMSVXLUMDAX-CRKDRTNXSA-N 297.271 -2.676 0 1 CAAF NS(=O)(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 72175688 PZKYCVXHAFETAH-FPRJBGLDSA-N 258.252 -4.421 0 1 CAAF O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](CP(=O)(O)O)O1 96142654 UOPYFOQOJAFFKM-FZTZQNQQSA-N 272.146 -2.552 0 1 CAAF NCC(=O)NCC=C1O[C@@H]2CC(=O)N2[C@H]1C(=O)O 2356451892 VOVBFEQUIMSOMM-RKDXNWHRSA-N 255.230 -2.013 0 1 CAAF CCOC(=O)NC(=O)c1cn(CCCO)c(=O)[nH]c1=O 1626201 YDWNQJMCODBESP-UHFFFAOYSA-N 285.256 -1.195 0 1 CAAF O=[S@@](C[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 6582370 FFOKAWCUGNRSCI-YHJJZMCBSA-N 271.338 -1.151 0 1 CAAF NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@H](O)[C@@H](N)C[C@H]1N 27076093 KOJFGCIDGNSWAN-LRPJSKTQSA-N 270.333 -2.112 0 1 CAAF Nc1cn([C@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 29334739 YHOQZPXUKMYLCJ-ZAKLUEHWSA-N 257.246 -2.606 0 1 CAAF C[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O 167349932 AKIVGYVMNXPVTE-LHCONQACSA-N 262.331 -1.153 0 1 CAAF N[C@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cn1)C(=O)O 2356342399 TTYCFBAOLXCFAB-FHNUBNKASA-N 287.272 -2.551 0 1 CAAF Nc1ncnc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 5162987 HDZZVAMISRMYHH-LEQIOUOKSA-N 266.257 -1.375 0 1 CAAF O=c1cc(CF)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 13652046 CGECCUIXQTVCJP-ZOQUXTDFSA-N 276.220 -2.382 0 1 CAAF O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F 13863727 XMUBEPVSEUVEBW-DVKNGEFBSA-N 275.179 -2.535 0 1 CAAF Nc1nc2c(ncn2[C@@H]2CC2(CO)CO)c(=O)[nH]1 27095562 UYCNGPJNQAUHEN-RXMQYKEDSA-N 251.246 -1.382 0 1 CAAF O=C(OP(=O)(O)O)[C@H](O)[C@H](O)C(O)=C(O)O 69480514 UPIOCYXPGSCIEL-NPKIIWCNSA-N 260.091 -1.813 0 1 CAAF endogenous,in-vitro C[n+]1c2n(c3nc(N)[nH]c(=O)c31)[C@H]1O[C@H](C2)[C@@H](O)[C@@H]1O 102957627 FDFZKASDRVJQKI-JORRXTOJSA-O 280.264 -2.693 0 1 CAAF O=[N+]([O-])N1[C@H]2OC3O[C@H]2N([N+](=O)[O-])[C@@H]2OC3O[C@H]21 105498596 XXEQEMFCUFXLME-MBEOBJKWSA-N 262.134 -1.949 0 1 CAAF CC[C@H](C)[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O 2356285554 VYGRYVGDPYFVCA-KZVNNGDSSA-N 293.316 -2.123 0 1 CAAF O=C(O)C[C@H](OC(=O)CP(=O)(O)O)C(=O)O 1608520 LXIPYIKQGZJJIL-VKHMYHEASA-N 256.103 -1.365 0 1 CAAF CC(=O)N[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO 6072019 OCWNRLPPKHGFCE-GUBZILKMSA-N 283.284 -1.370 0 1 CAAF NCC(=O)N1CCC[C@H]1C(=O)N1CC[C@H](O)[C@H]1C(=O)O 12495546 HVIBGVJOBJJPFB-NRPADANISA-N 285.300 -2.018 0 1 CAAF endogenous,in-man CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21 12496327 FPUGCISOLXNPPC-PUZBXXCTSA-N 281.272 -1.326 0 1 CAAF endogenous,in-vitro O=c1[nH]c(=O)n([C@H]2S[C@@H](CO)[C@H](O)[C@@H]2O)cc1F 29545488 FLAHATSCJQFZKB-TYQACLPBSA-N 278.261 -1.996 0 1 CAAF Cc1c(O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 105410874 RYWYYPYGPHEYCG-APHKKCJPSA-N 257.242 -1.526 0 1 CAAF OC[C@H]1O[C@@H]2SC(N3CC[C@H](F)C3)=N[C@@H]2[C@@H](O)[C@@H]1O 167563846 VCSHCJSUIAAFJA-IHICSVBISA-N 292.332 -1.059 0 1 CAAF COC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 169317489 GQPVOPFZFKWCAO-ARDNSNSESA-N 256.214 -1.642 0 1 CAAF O=C(CCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 253637760 LAQKKQFWKYMOEJ-QQPZWCSRSA-N 265.262 -3.673 0 1 CAAF CC(=O)O[C@H]1C=C[C@@H](NS(=O)(=O)NO)OC1 299834487 JKBFCQJZPNHHKY-BQBZGAKWSA-N 252.248 -1.356 0 1 CAAF COC(=O)C[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356770233 BUTZLFTTZINBLB-LUMHZVFVSA-N 280.273 -2.246 0 1 CAAF Nc1n[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 14977528 GAGANCWLXBDDLP-KAFVXXCXSA-N 283.244 -2.687 0 1 CAAF OC[C@@H]1O[C@H](Nc2ccccn2)[C@@H](O)[C@H](O)[C@@H]1O 35973919 HWCQCFUPVMSAPA-JBCXHSKOSA-N 256.258 -1.707 0 1 CAAF Cc1cn([C@@H]2C[C@@H](F)[C@H](CO)O2)c(=O)n(N)c1=O 40646373 AGCRVQHTTUNERH-CSMHCCOUSA-N 259.237 -1.350 0 1 CAAF O[C@H]1CO[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O 95620035 HBIRURHHLFDSPS-IWRZZOEASA-N 282.245 -4.119 0 1 CAAF endogenous,in-man CC#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 147957013 OXBHGCZZADKPMP-UGKPPGOTSA-N 282.252 -2.458 0 1 CAAF C[C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CCOC(=O)C1 2356352699 ZBURJVGOSFNXAG-KXZCQYPFSA-N 292.284 -2.101 0 1 CAAF CC(C)C[C@H](NC(=O)[C@H](O)C[C@@H](N)CN)C(N)=O 2356409879 VTJRQLJOIUWHBZ-HRDYMLBCSA-N 260.338 -1.960 0 1 CAAF N=c1ccn([C@@H]2C[C@H](O)[C@@H](COCO)O2)c(O)n1 2356609614 HTSDUMXPFHGAPB-OOZYFLPDSA-N 257.246 -1.317 0 1 CAAF OC[C@H]1O[C@@H](n2nnc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O 13116566 DGJIWQRFVGEAEV-LDMBFOFVSA-N 281.268 -1.596 0 1 CAAF Cc1c(O)c(O)cc[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17141082 RYWYYPYGPHEYCG-CZULRBLNSA-O 258.250 -1.695 0 1 CAAF O=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40472307 HGJZPXBVSWPHRZ-WCMLQCRESA-N 251.235 -4.063 0 1 CAAF C[C@]1(O)[C@H](c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]1O 68200453 RLGAXHNBEXKRIZ-MWGHHZFTSA-N 280.284 -1.144 0 1 CAAF O=P(O)(O)OC[C@H]1O[C@@H](N2C=CCN=C2)[C@H](O)[C@@H]1O 263621338 ZGXCQKJYIKURPN-FNCVBFRFSA-N 294.200 -1.600 0 1 CAAF in-vitro Nc1nc(N)c2ncn([C@@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 16998435 ZLJQBJBJBIATTP-LRSZDJBLSA-N 280.288 -1.734 0 1 CAAF Nc1nc(=O)n([C@@H]2CO[C@@H](CO)[C@@H](O)C2)cc1F 27883659 JYTDXXFABIZOIK-GEVIPFJHSA-N 259.237 -1.352 0 1 CAAF Nc1nc(N)c2ncn(COC(CO)CO)c2n1 28760404 VRMNUBZQJCWRKA-UHFFFAOYSA-N 254.250 -1.682 0 1 CAAF C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O 64634039 GRXCPUQXHLJXLQ-WFSGIGAVSA-N 298.288 -4.095 0 1 CAAF in-vitro O=C(O)[C@@H]1C[C@](O)([C@]2(O)OC[C@H](O)[C@@H]2O)C(=O)N1 257416747 FLVJBXHFHKVHJN-DMYOBPJESA-N 263.202 -3.869 0 1 CAAF endogenous,in-man O=P(O)(O)C(O)(CNc1ncccn1)P(=O)(O)O 1857655986 CECBRQDYVGZTPK-UHFFFAOYSA-N 299.116 -1.110 0 1 CAAF C[S@](=O)(CC[C@H](N)C(=O)O)=NP(=O)(O)O 14653634 QQFOFBSCSWFFPB-NMAPHRJESA-N 260.208 -1.021 0 1 CAAF in-vitro CO[C@@]1(COS(N)(=O)=O)O[C@@H](CO)[C@@H](O)[C@@H]1O 28002027 ZNTUZEXXULJAAZ-VZFHVOOUSA-N 273.263 -3.338 0 1 CAAF C[S@@](=O)CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 34183021 NEVSWSOSRAOCGK-KQQPEPBVSA-N 294.329 -1.484 0 1 CAAF endogenous,in-man N=C(N)NCCC[C@H](NS(N)(=O)=O)C(=O)O 95920512 PBEOTCYEZLQJNW-BYPYZUCNSA-N 253.284 -2.504 0 1 CAAF in-vitro N=c1sc(S)nn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 101962216 CRXYIYCAMVRZFZ-TXICZTDVSA-N 265.316 -1.676 0 1 CAAF Nc1ncnc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 198729629 XKNNLGAIRDUJOQ-APOSLCTFSA-N 266.261 -1.921 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 261105086 HJBHQOGPBRJBPA-ROHXPCBUSA-N 299.279 -1.827 0 1 CAAF Cc1cn([C@@H]2CO[C@H](CO)[C@H]2CO)c(=O)[nH]c1=O 3784785 SYICAYMVBFOIJM-DJLDLDEBSA-N 256.258 -1.614 0 1 CAAF OC[C@H]1O[C@@H](n2ncc3c(S)ncnc32)[C@H](O)[C@@H]1O 13542714 ZQNNJRBAYGYPHC-DAGMQNCNSA-N 284.297 -1.274 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40472361 HJBHQOGPBRJBPA-VSSNEEPJSA-N 299.279 -1.827 0 1 CAAF Nc1nc(=O)n([C@@H]2C[C@H](CO)[C@H](O)[C@@H]2O)cc1Cl 40828402 GWPPUQWJIATROB-CCXZUQQUSA-N 275.692 -1.246 0 1 CAAF N[C@@H](CCSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1F)C(=O)O 45354282 PXNSHTCESFYLEA-LYNCRYNASA-N 269.294 -1.062 0 1 CAAF N[C@@H](CC[P@](=O)(O)[C@H](CO)CC(=O)O)C(=O)O 49072724 CLUHLHVRNKPCNZ-WDSKDSINSA-N 269.190 -1.106 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3CO[C@H](CO)[C@H](O)C3)c2n1 253685750 MEUPTMSSUCZTFT-RRKCRQDMSA-N 280.288 -1.326 0 1 CAAF CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@H]1O 2356342819 ZLYACWWMGVIDKI-KXUCPTDWSA-N 290.345 -1.823 0 1 CAAF COC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 2356420037 MLFJPVLRZZMIIP-POYYFJLXSA-N 281.272 -1.326 0 1 CAAF O=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O 96902607 HFCJFGBQJDHOTD-JVZYCSMKSA-N 274.204 -2.062 0 1 CAAF OC[C@@]1(O)C[C@H](NCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O 299818313 DOBDJEXJWANLPV-HPCHECBXSA-N 289.372 -1.265 0 1 CAAF O=C(O[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O)c1ccccc1 2356538104 RIDPBVGJGNVNFX-OOTJXSFTSA-N 284.264 -1.357 0 1 CAAF OC[C@H]1O[C@H](OCc2ccoc2)[C@@H](O)[C@@H](O)[C@@H]1O 15219983 SPFOGLIFWSAONR-UVOCVTCTSA-N 260.242 -1.404 0 1 CAAF endogenous,in-man OC[C@H](O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 16891707 UWYXADYVSWKWAX-MCDVFOBDSA-N 286.280 -1.774 0 1 CAAF CC(=O)NC1=N[C@]2(O)c3ccccc3[C@H](O)[C@@]2(O)N1 27551112 ROHPXTGCJSKMOM-DLOVCJGASA-N 263.253 -1.337 0 1 CAAF NCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 142112956 BNRSJKKXXDARPH-SAVGLBRCSA-N 281.374 -1.352 0 1 CAAF Cc1nccc(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 254010101 AGYWXGQGXAFFPQ-GOVZDWNOSA-N 287.268 -1.726 0 3 CAAF Cc1cn([C@H]2C[C@@H](O)[C@@H](COC(N)=O)O2)c(=O)[nH]c1=O 17376705 JRFMQYYYSBWMED-BWZBUEFSSA-N 285.256 -1.411 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O 27327049 IRBBSQARQQUBHL-KZFLBEFCSA-N 285.252 -1.869 0 1 CAAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21 28458981 PLDAMRBUPCEOQR-NBYAQTDISA-N 295.299 -1.403 0 1 CAAF O=C(NCC(F)(F)F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 40472499 LXPINBJVPAUTCY-PFCGLBSHSA-N 289.206 -2.493 0 1 CAAF O=C(NCCO)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 58561783 HGJZPXBVSWPHRZ-DWOUCZDBSA-N 251.235 -4.063 0 1 CAAF NC(=O)c1ncn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1N 105156797 RTRQQBHATOEIAF-KHLHZJAASA-N 258.234 -2.824 0 1 CAAF O=C(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O)c1ccccc1 198937329 FOUFVMIJSDWPJZ-ZZBQETCWSA-N 284.264 -1.357 0 1 CAAF COC(=O)c1ncn(CNCn2cnc(C(=O)OC)n2)n1 1857596378 UXXVOYXYFKBCKS-UHFFFAOYSA-N 295.259 -1.352 0 1 CAAF COCc1cn(C[C@@H]2C[C@H](NC(C)=O)[C@H](O)[C@@H]2O)nn1 2356705743 BWOBGRRMMOHHAC-IXLVHKGHSA-N 284.316 -1.329 0 1 CAAF CS(=O)(=O)N1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C1 2356823372 GLYSMURNOJSQAI-RKDXNWHRSA-N 287.341 -1.537 0 1 CAAF C[C@H](O)C1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 5929383 CDKUWLLYHVOVCD-MMBFECLISA-N 277.284 -1.008 0 1 CAAF Nc1nc2c(ncn2N2C[C@H](CO)[C@H]2CO)c(=O)[nH]1 6585522 UKHAUKOGRNNUQG-PHDIDXHHSA-N 266.261 -2.377 0 1 CAAF 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258.274 -1.445 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F 3781661 LFSGVDMIBZBPPJ-HRJHIDMESA-N 283.263 -1.368 0 1 CAAF O=C(N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F 26718693 XMUBEPVSEUVEBW-DSOBHZJASA-N 275.179 -2.535 0 1 CAAF C[C@H](O)[C@H](CP(=O)(O)O)OCn1ccc(=O)[nH]c1=O 33493273 XQUPARGRIIVVEG-BQBZGAKWSA-N 294.200 -1.562 0 1 CAAF [O-][n+]1ccc2c(c1)ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998389 RRGZFNIFRUMSOS-DBIOUOCHSA-N 267.241 -1.719 0 1 CAAF O=C1NC=NC2=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)N=N[C]12 100029603 KBZVAALSXGQDQS-JXZMSUHUSA-N 267.221 -2.165 0 1 CAAF in-vitro,metabolite N=C(/C=C1\N=C2N=C(N)NC(=O)[C@H]2NC1=O)C(=O)O 238743192 XOFZXRMASXKGBM-AXUBAZFNSA-N 264.201 -2.684 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)C1(O)O 253712280 ZLNIRAJJWGCIFS-XVFCMESISA-N 297.271 -3.026 0 1 CAAF CN(C)Cc1cn(C[C@@H]2C[C@H](N)[C@@H](O)[C@@H]2O)nn1 2356319651 UJWRVUDJXAQGEU-CPOMMVLXSA-N 255.322 -1.591 0 1 CAAF 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35838253 NRTJEXLNSCGBJU-FQYLSUDWSA-N 291.256 -2.479 0 1 CAAF in-vitro C[C@]1(O)[C@H](c2c[nH]c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O 84652810 WQOPYKXGDGQVCK-QGOVLLJGSA-N 258.230 -2.393 0 1 CAAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 261071439 ACZBWELNTOVRFG-IYKVGLELSA-N 283.280 -1.533 0 1 CAAF O=C1C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CO1 13460980 MQEPWBMWFIVRPS-SICVNSOYSA-N 264.230 -2.882 0 1 CAAF in-man CCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-] 33994874 JMYXIXZKQXMOFV-NGZCFLSTSA-N 256.258 -1.315 0 1 CAAF N=C(NOCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(=O)O 40165526 SGYMGUGIGTWWLU-CRCLSJGQSA-N 292.248 -2.238 0 1 CAAF endogenous,in-man CO[C@]12CO[C@@H]([C@H](O)CO)[C@H](O1)[C@H](NC(C)=O)[C@@H](O)C2 238770372 CRVSAJMTVQPPLV-ZYQGQYISSA-N 291.300 -2.264 0 1 CAAF O=C1N=CN=C2C1=NC(=S)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2356570618 PPQNTNKVALDLEG-FTWQFJAYSA-N 298.280 -2.566 0 1 CAAF C[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC(=O)O 2356761287 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C[C@@H]1[C@H]2O[C@@]3(O)O[C@H]1[C@@H]1[C@H](O)NC(=N)N[C@@]1([C@@H]2O)[C@@H]3O 2356430256 RMAHGNDIHNOZMD-KJJVJEGBSA-N 287.272 -3.397 0 1 CAAF OCc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1 2356687415 PGKHTNSUWPMYOT-CSYMLDBXSA-N 290.268 -1.912 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 17421483 UKUBRHKAZHFGHP-PERBPWGJSA-N 268.229 -2.269 0 3 CAAF O=c1[nH]cnc2c1ncn2[C@H]1S[C@@H](CO)[C@@H](O)[C@H]1O 4878106 HJYJLNGDBFAKPJ-WDHZHIADSA-N 284.297 -1.552 0 1 CAAF N[C@@H](COC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O 27865376 QMPFRXOCEYJMPA-RHNOWPELSA-N 267.234 -3.785 0 1 CAAF C[C@](O)(CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](O)CO 38321852 RROOHAHINGDEJR-UPMLMMEUSA-N 298.288 -4.091 0 1 CAAF biogenic,in-vitro CCCCCOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O 40723257 JPBMOAUVSBJCFD-VPOLOUISSA-N 250.291 -1.005 0 1 CAAF OC[C@@H](O)[C@H](O)[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O 59641649 USEZWDIVUDJKCA-BGLKIOTKSA-N 270.234 -5.137 0 1 CAAF in-man 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14613428 ZOGIBYIZRGKFQR-NBEYISGCSA-N 264.241 -1.685 0 1 CAAF Nc1nc2c(ncn2C[C@H](N)[C@H](O)CO)c(=O)[nH]1 26499932 IWURQOALOLTQBH-CRCLSJGQSA-N 254.250 -2.618 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)C1(O)O 29482179 ZLNIRAJJWGCIFS-APTPUMFKSA-N 297.271 -3.026 0 1 CAAF CCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC 40429205 JDJPJIQOQZPYDS-IZOAKFFESA-N 264.274 -1.830 0 1 CAAF O=C1CNC(=O)[C@]2(N1)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O 40670304 BUENWPZCHAHNFK-DIDSLKMFSA-N 262.218 -4.598 0 1 CAAF Nc1nc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@H]23)n[nH]1 205000149 PZICKINIOPPAGP-CWOZVJDESA-N 299.312 -1.020 0 1 CAAF N[C@@H](CCC(=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)O 13514832 BEVYCXGDASRHRK-WHFBIAKZSA-N 261.234 -2.377 0 1 CAAF endogenous,in-man CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999755 SHXVYOLWYFZWKE-PPSWKLDYSA-N 295.299 -1.130 0 1 CAAF O=C1NC=NC2=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)N=N[C]12 100029611 KBZVAALSXGQDQS-ZQLUKILPSA-N 267.221 -2.165 0 1 CAAF in-vitro,metabolite OC[C@H](O)CO[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@]1(O)CO 2356523910 JOKFCZVUUMLXSM-JCFLJZJNSA-N 254.235 -4.456 0 1 CAAF CC(C)(C)C(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28120767 WJUVYOLWSPRZTM-ZOZBQHSOSA-N 277.317 -2.009 0 1 CAAF O=C(O)C[C@@H](CS(=O)(=O)CP(=O)(O)O)C(=O)O 29407711 HKSDDRSEJHPRKQ-BYPYZUCNSA-N 290.186 -1.288 0 1 CAAF O=C(NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H]1Cc2ccccc21 34821720 DERQZGPHSPMIDE-DHGKCCLASA-N 292.335 -1.503 0 1 CAAF NS(=O)(=O)NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 229980019 QHZQZBUFBRMQIN-JWXFUTCRSA-N 260.271 -1.171 0 1 CAAF CC(C)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257514679 PPOCTRFLRHRTTR-HHKYUTTNSA-N 250.291 -1.151 0 1 CAAF endogenous,in-man COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)O 2356725679 KDLPGKIZDNSZPG-LLDBSZBSSA-N 260.242 -1.889 0 1 CAAF O=c1ccn([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]1 25964993 FWHIZMZQPHLUAG-SHYZEUOFSA-N 273.201 -1.607 0 1 CAAF C[C@H]1N[C@@](CO)(CNC(=O)[C@@H](N)CO)[C@@H](O)[C@@H](O)[C@@H]1O 27079185 JBMBXISTZSRUKB-FALICOJDSA-N 293.320 -4.772 0 1 CAAF CNc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O 29410934 BLPCCSSZBHDYBS-CLIVKXMMSA-N 295.255 -1.428 0 1 CAAF O=c1[nH]cnc2c([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 84466196 WKDMPDYUJKSXBW-UUOKUNOPSA-N 267.241 -1.595 0 1 CAAF O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)O[C@@H]1[C@@H](O)CO 98208957 JDFMKMOMBHLESC-WIIBDSHTSA-N 290.161 -3.744 0 1 CAAF in-vitro O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](CP(=O)(O)O)O1 169693663 UOPYFOQOJAFFKM-OHKRPGQBSA-N 272.146 -2.552 0 1 CAAF OC[C@@H](O)[C@H](O)c1nc2c(O)nc(S)nc2[nH]1 586893720 ZCVBLBFUOCGXDK-FONMRSAGSA-N 258.259 -1.266 0 1 CAAF C[C@@H](O[C@H]1[C@@H](C(=O)O)O[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356649255 GUQMPPLWSUOXAK-LZFPGMCBSA-N 266.202 -2.632 0 1 CAAF N[C@@H](CC[C@@H](O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(O)F)C(=O)O 53683851 RIKLYUCLKNWIRM-IZLJMQPBSA-N 299.251 -2.750 0 1 CAAF in-vivo N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@H]([C@H]3O)[C@@H](O)[C@@]2(N1)[C@@H]4O 238784192 LSXWHXRWALCZSK-WSXHEACLSA-N 289.244 -4.673 0 1 CAAF CC(=O)N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](N)[C@@H]2O)CC1 2356289637 SMKPDPYRSRUSLD-DGORSVRFSA-N 271.317 -2.038 0 1 CAAF O=C(NC[C@@H]1OC[C@@H](NC2COC2)[C@H]1O)c1ccncc1 2356465265 MDVYWHCLUMVSOL-FRRDWIJNSA-N 293.323 -1.072 0 1 CAAF N[C@@H](CSc1nc(C[C@@H](N)C(=O)O)c[nH]1)C(=O)O 27735780 FCRXZCXRHDQWHP-RITPCOANSA-N 274.302 -1.132 0 1 CAAF CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 39003896 LSNFMDOBPJKRMQ-CVWMZYDCSA-N 296.272 -3.465 0 1 CAAF Nc1nc2c(ncn2/C=C2\C[C@H]2[C@@H](O)CO)c(=O)[nH]1 40828823 MEZVEUMQMDWVHL-OMCVRQNISA-N 263.257 -1.084 0 1 CAAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169305051 ACZBWELNTOVRFG-PZWNZHSQSA-N 283.280 -1.533 0 1 CAAF CC1=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)COC1=O 263639209 ZWOHHVDXLXWOIS-OGTURZASSA-N 276.241 -2.366 0 1 CAAF OC[C@H]1O[C@H](O[C@@H]2C=CO[C@H](CO)[C@H]2O)C[C@@H](O)[C@@H]1O 584905728 AWXVCCNWHNGPQM-YOHLKZDQSA-N 292.284 -2.534 0 1 CAAF in-vitro COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O1 2356310878 SBEKEORBVOCPDS-DDLVRULKSA-N 274.317 -1.616 0 1 CAAF Cn1c(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2nc1=O 2356579676 BUVXBADQXXIXGF-XJCFNFQFSA-N 298.255 -2.553 0 1 CAAF CO[C@]12C[C@H](O)[C@H](NC(=O)c3ccc[nH]3)[C@H]1NC(=O)N2 2356806026 ZZJPCYJWUMVAAE-APOZVJGGSA-N 280.284 -1.098 0 1 CAAF Cc1nccc(O)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 254010164 AGYWXGQGXAFFPQ-LIJGXYGRSA-N 287.268 -1.726 0 3 CAAF NC(=O)c1csc([C@]2(O)CO[C@@H](CO)[C@@H]2O)n1 5923112 UQMCDFVSMMCFKQ-WATHFIQWSA-N 260.271 -1.818 0 1 CAAF NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 28246371 WAMWATABORFTJY-YLTSPFDWSA-N 283.284 -1.851 0 1 CAAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O 39832183 XSLXHSYIVPGEER-KZVJFYERSA-N 289.332 -1.575 0 1 CAAF NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@@H]1O 2356294626 QPAWLPVQHASPTC-UWHIDBLNSA-N 286.328 -1.520 0 1 CAAF CC1(C)COC(=O)[C@H]1OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O 2356596164 GDSQVKRZOYJXNE-WHSUVHHGSA-N 292.284 -2.246 0 1 CAAF OC[C@H]1O[C@H](n2nc3ccccc3n2)[C@@H](O)[C@@H](O)[C@@H]1O 6576757 ZVXPPRPCRWUYHG-GCHJQGSQSA-N 281.268 -1.596 0 1 CAAF OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 12153639 WXTPOHDTGNYFSB-LDMBFOFVSA-N 288.252 -1.724 0 1 CAAF endogenous,in-man NS(=O)(=O)NS(=O)(=O)c1cccc(C(=O)O)c1 13528882 AWJGQWVREDIANS-UHFFFAOYSA-N 280.283 -1.133 0 1 CAAF N[C@H]1C[C@@H](N)[C@@H](O)C[C@H]1C(=O)N1CCC2(CC1)OCCO2 40700841 LESWITQZGQHCBD-KXNHARMFSA-N 299.371 -1.223 0 1 CAAF OC[C@@H]1O[C@@H](OCc2ccccc2O)[C@@H](O)[C@H](O)[C@@H]1O 85948829 VBSPBYNZPRRGSB-CKIKVBCHSA-N 286.280 -1.291 0 1 CAAF in-man C[C@@H]1CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)O1 2356590610 VOGIOFXGPGYBDO-UBOHZEEUSA-N 290.268 -1.978 0 1 CAAF CC1(C)O[C@H]2CO[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O1 4127099 BQUVVCPVEDMXPH-JZKKDOLYSA-N 284.268 -1.054 0 1 CAAF Nc1ccccc1C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13346729 GTQKOJVFDJDUGN-KSLZLVKMSA-N 299.279 -1.775 0 1 CAAF in-man NC(=O)C1(N2CC[C@@H](NC(=O)[C@@H]3CCCN3)C2=O)CC1 29225928 JRTMAYKOFUJPQW-DTWKUNHWSA-N 280.328 -1.527 0 1 CAAF N[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O 2356514230 AYESCHMRXGYEFV-DZOCOKBZSA-N 259.151 -3.751 0 1 CAAF C[C@H](O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356528437 ZLXYJEYKAQYNPV-KUVLIMKZSA-N 252.263 -2.428 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 16915991 PIYAXTGSPRHBFB-HUEBKHCJSA-N 267.245 -1.980 0 1 CAAF Nc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](O)[C@@H](CO)O3)c2n1 26001023 RZVQRNXIUYKTGT-LENIQADQSA-N 296.287 -2.008 0 1 CAAF O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(F)(F)F 26721463 XMUBEPVSEUVEBW-PQMKYFCFSA-N 275.179 -2.535 0 1 CAAF O=C1O[C@H]([C@@H](O)CO)C(OCCCO[N+](=O)[O-])=C1O 40952734 SVGVMLDNMPQGFK-CAHLUQPWSA-N 279.201 -1.350 0 1 CAAF NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(N)=O 43068768 HTXAMMYKSMZQMY-MNOVXSKESA-N 290.323 -1.170 0 1 CAAF COC(=O)N[C@@]1(C(N)=O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 8205396 ZQTAMPRAONLFQI-NRISCCJGSA-N 280.233 -4.002 0 1 CAAF C[C@H]1OC(=O)C=C[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15044536 KZOPXYPPFZYEHT-MYPYSATMSA-N 290.268 -2.327 0 1 CAAF endogenous,in-man O[C@H]1[C@H]2CC[C@@H]([C@H]1O)[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]21 26387894 RYOJQWABMLVQCK-VPNDDRLRSA-N 260.286 -2.562 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 169340788 HJBHQOGPBRJBPA-CSYMLDBXSA-N 299.279 -1.827 0 1 CAAF C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCC(=O)O1 197878173 BJLWZTWWCQOFFG-RKPZXMFYSA-N 292.284 -2.103 0 1 CAAF O=C1C[C@](O)(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356343865 WBHJALJLPRKCBI-UCROKIRRSA-N 272.146 -3.118 0 1 CAAF OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 338042 BJRNKVDFDLYUGJ-HGCLJGPKSA-N 272.253 -1.429 0 1 CAAF CO[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 26382708 AUMRFTWBDLVPIW-RXMQYKEDSA-N 255.234 -1.359 0 1 CAAF O=C(NCCO)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 26830875 HGJZPXBVSWPHRZ-YOWKYNACSA-N 251.235 -4.063 0 1 CAAF COc1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27875042 SYOGWVBNFCLVJB-NJUXHZRNSA-N 274.298 -1.098 0 1 CAAF NC(=O)c1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 32138114 OULZSUJQLWBVRM-BBCRIIJHSA-N 295.255 -2.394 0 1 CAAF C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 5551792 ZYRABNSYSYDHMR-JRPBRRGXSA-N 281.272 -1.590 0 1 CAAF Nc1n[nH]c(=O)c2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1 5973931 JTZFHXFGMOLRLE-XLPZGREQSA-N 266.257 -1.053 0 1 CAAF Nc1cc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 26151130 JJXPEDPBLSOWRJ-PPZZJSARSA-N 282.256 -2.082 0 1 CAAF O=C(NCCO)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 26835278 HGJZPXBVSWPHRZ-YQXRAVKXSA-N 251.235 -4.063 0 1 CAAF Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O 32062563 ZKQQLROLWCFJDR-HLTSFMKQSA-N 254.242 -1.960 0 1 CAAF Cc1cn([C@@H]2O[C@](C)(CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O 105506858 YEINCFMPBYLFKQ-LUQPRHOASA-N 272.257 -2.153 0 1 CAAF O[C@H]1CN(Cc2ccccc2)C[C@@H](O)[C@H](O)[C@@H]1O 26570691 BNKDZUBTWKOJBR-FNFFVJSTSA-N 253.298 -1.054 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)CC(=O)O)C(=O)O 6360474 OBXDDNPKMORRHB-RXMQYKEDSA-N 260.250 -1.706 0 1 CAAF in-vitro C[C@H]1OC(=O)C=C[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15044528 KZOPXYPPFZYEHT-INCIPYEQSA-N 290.268 -2.327 0 1 CAAF endogenous,in-man OC[C@@H]1O[C@H](n2cnc3c(NO)ccnc32)[C@H](O)[C@@H]1O 34633628 OMVJORAYQIJNSS-QSKNDCFUSA-N 282.256 -1.156 0 1 CAAF OC[C@H]1O[C@@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O 59066410 MQTDVMQAXSPEHQ-ARNAQWBWSA-N 294.256 -3.711 0 1 CAAF in-vitro NNc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 169315824 MIKWZLKNGOTMSR-UZJDFGQCSA-N 298.263 -3.299 0 1 CAAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1[C@H](O)[C@H](O)[C@@]2(C)O 2356725678 KDLPGKIZDNSZPG-JLOHJIJVSA-N 260.242 -1.889 0 1 CAAF Nc1nc(F)nc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O 3804359 OZEIJMLOVXLLOD-NJUXHZRNSA-N 281.247 -1.257 0 1 CAAF O=C(O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1 14859191 RIDPBVGJGNVNFX-IIEKFROSSA-N 284.264 -1.357 0 1 CAAF endogenous,in-man Nc1nc(=O)c2nnn([C@H]3C[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 16955797 GGBUCOMETKBUQY-GFKUXRSRSA-N 282.260 -2.628 0 1 CAAF OCC1=C[C@@H](n2nnc3c(O)ncnc32)[C@@H](O)[C@@H]1O 17212008 VMHPSTGSEJZZKZ-LPBLVHEISA-N 265.229 -1.878 0 1 CAAF COc1nc2c(c(=O)n1C)N[C@@H]([C@@H](O)[C@@H](O)CO)C=N2 17248779 CAQVDIDTLSKKGR-GKROBHDKSA-N 284.272 -2.001 0 1 CAAF CCC[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O 26746314 GHFWPUWAIPIVHC-DLYFRVTGSA-N 286.284 -1.682 0 1 CAAF CCNc1cc(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O 28523834 LRTXPLVFBLAPEG-XYHAGOFUSA-N 293.283 -1.342 0 1 CAAF Nc1cnn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 28604263 KJVCKPFSPDESNG-YFKPBYRVSA-N 280.177 -2.267 0 1 CAAF C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O 146955824 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CAAF Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c(C(N)=O)n1 653914385 RTLIIAVFAUPSQB-KBHCAIDQSA-N 285.256 -2.967 0 1 CAAF CC(C)N1CC2(C1)C(=O)N(C)C(=O)[C@H]1C[C@H](O)CN12 2356441810 FVKPZJYWFQAZLL-VHSXEESVSA-N 267.329 -1.117 0 1 CAAF N=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cnn12 2356666813 DOBVUNYQLACHMP-NGJRWZKOSA-N 267.245 -2.309 0 1 CAAF [N]=C=C1C=CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)NC1=O 2356860430 YFIXQWZNXJTWEF-IBCQBUCCSA-N 254.222 -3.318 0 1 CAAF CC[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O 12378540 OULDILXOVFVVGR-MPTMSJKDSA-N 277.317 -1.255 0 1 CAAF NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@H](O)[C@@H](N)C[C@@H]1N 27076106 KOJFGCIDGNSWAN-WLRJLXCNSA-N 270.333 -2.112 0 1 CAAF N[C@H]1C[C@H](N)[C@@H](C(=O)NCCCN2CCCC2=O)C[C@@H]1O 27077294 AGTSIBCOONKRQR-BJDJZHNGSA-N 298.387 -1.459 0 1 CAAF Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1 31519493 CHKIQPXDGYGCHW-YOWKYNACSA-N 287.228 -3.110 0 1 CAAF in-vitro NC(=O)c1csc([C@]2(O)CO[C@@H](CO)[C@H]2O)n1 299816218 UQMCDFVSMMCFKQ-MYINAIGISA-N 260.271 -1.818 0 1 CAAF N=c1nn[nH]n1Cc1ccc2c(O)nc(O)nc2n1 587557037 FWGJOSCADKTPLM-UHFFFAOYSA-N 260.217 -1.117 0 1 CAAF C[C@H](O)[C@H](O)[C@@H]1C[C@H](O)[C@@]2([C@@H](C)O)C[C@@H](O)[C@@H](O1)O2 2356508955 VWXIKZXIGRXSSR-MPCAQHSBSA-N 278.301 -1.895 0 1 CAAF CCOC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356637105 HEBPYQNXDMDRKR-NGCSTURHSA-N 294.300 -1.855 0 1 CAAF N[C@@H]1NC(=O)N[C@@H]2[C@@H]1NCN2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2356867294 WQBFXZSOOLISHM-QARVOSLESA-N 289.292 -4.420 0 1 CAAF CC[C@@H]([C@@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 19366860 WEMJBSKVBVVFQG-BDAKNGLRSA-N 296.327 -1.930 0 1 CAAF O[C@@H]1N[C@@H]2C[C@@H]3N[C@@H](O)[C@@H](O)N[C@@H]3C[C@@H]2N[C@@H]1O 23478249 OFPNLNKBXSYWGV-AFJVTAAFSA-N 260.294 -4.086 0 1 CAAF O=C(O)C[C@@H](NCC(=O)P(=O)(O)O)C(=O)O 29397477 NEANUQHSNXXJML-GSVOUGTGSA-N 255.119 -1.792 0 1 CAAF O=C(O)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)C(=O)O 59064853 FJYQVOPLAANXAB-CMPLKCRRSA-N 290.117 -3.284 0 1 CAAF in-vitro Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@H](O)[C@H]1O 59207295 QPVLKMICBYRPSX-GAWUUDPSSA-N 269.236 -1.003 0 1 CAAF in-vitro O=C(N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 263638221 SPYSOSUFGSNSMY-OOTJXSFTSA-N 283.280 -1.784 0 1 CAAF C[P@](=O)(O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 584905624 LKDVLOHRQALDHT-NYMZXIIRSA-N 257.179 -2.809 0 1 CAAF in-vitro CC(=O)N[C@H]1[C@@H]2O[C@@](CO)(C[C@H]1O)O[C@H]2[C@@H](O)CO 2356435918 SXCLPRRFLPOOBK-QFLRJNDWSA-N 277.273 -2.919 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)[C@H](O)C2)cc1Cl 40496313 SHHXJBIJJHZRJO-ARDNSNSESA-N 276.676 -1.127 0 1 CAAF O=C1NC=N[C@H]2C(CN3C[C@H](O)[C@@H](CO)C3)=CN[C@H]12 103539091 WFVGWLHAOKEIOJ-RCWTZXSCSA-N 266.301 -2.346 0 1 CAAF in-vivo COC(=O)Cn1nnc2c(C(N)=O)ncn2c1=O 139945586 VBFRVMJSARKNMM-UHFFFAOYSA-N 252.190 -2.442 0 1 CAAF O=c1[nH]cnc2c1ncn2O[C@H]1CS[C@@H](CO)O1 5954975 RHFNUHKDMCCIEW-WDSKDSINSA-N 270.270 -1.044 0 1 CAAF O=P(O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 8551321 HXXFSFRBOHSIMQ-DSOBHZJASA-N 260.135 -3.104 0 1 CAAF OC[C@H]1O[C@H](n2ccc3c2ncn2ncnc32)[C@@H](O)[C@@H]1O 17110225 LOUXALRPXGPCFM-XBWDGYHZSA-N 291.267 -1.310 0 1 CAAF NC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F 71317585 ONNJIMOPXROLLS-FJGDRVTGSA-N 289.219 -2.776 0 1 CAAF CC[C@H](C)[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O 95620493 VYGRYVGDPYFVCA-FNBULKLFSA-N 293.316 -2.123 0 1 CAAF endogenous,in-man CC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]2C(=O)N=C(N)N=C2N1 169319269 GHAGZYCYWMMHNE-BTZCVUIRSA-N 296.283 -2.785 0 1 CAAF O=C(Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 253683017 DCOSGHYDXOSEHQ-KYLSFTOHSA-N 297.307 -1.855 0 1 CAAF C[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O 263606598 RBDJKEOQHJJERX-YIZRAAEISA-N 296.327 -1.754 0 1 CAAF CN(C)[C@@H]1CO[C@@H](CNC(=O)N2CCOCC2)[C@@H]1O 2356308653 MATANJJGRBRCST-OUAUKWLOSA-N 273.333 -1.282 0 1 CAAF CC(=O)NC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O 61922315 LXZCHTBWCDSVPH-PEBGCTIMSA-N 284.272 -2.419 0 3 CAAF NC(=O)c1csc([C@@]2(O)CO[C@H](CO)[C@@H]2O)n1 5923111 UQMCDFVSMMCFKQ-QIOHGKGESA-N 260.271 -1.818 0 1 CAAF CCCN1[C@H](C(=O)OC)C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]12 8679971 DQYKWYDVCJXQHT-MJSFNVECSA-N 289.328 -1.770 0 1 CAAF O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1C[C@@H](O)CN1 14507880 GUEWQMQDXXTGGY-OEASFCPISA-N 293.272 -3.948 0 1 CAAF endogenous,in-man CCCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 17192113 GMMYGJFWVOLLIX-GOFVFXDOSA-N 286.302 -1.892 0 1 CAAF O=C(Nc1ccc(O)cc1)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O 27327052 IRBBSQARQQUBHL-LNGZZDABSA-N 285.252 -1.869 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@@H](F)[C@@H](CO)[C@@H]1O 29480452 VCTKMSFTWMTUFD-JKBCRHRPSA-N 283.263 -1.368 0 1 CAAF N[C@@H](CC[C@@H](N)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O 40565203 INZPMGDEKYQUKB-NGXHYNHISA-N 264.278 -2.665 0 1 CAAF COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@@]2(C)O 49048945 KDLPGKIZDNSZPG-BPWVOJKISA-N 260.242 -1.889 0 1 CAAF O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 95620027 FVPQAMUWCNJRQW-ULIYIDAOSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@H](O)[C@H]3O)c(F)[nH]c12 96901228 MIRJLTROAUGHCB-UILNJHMOSA-N 284.247 -1.883 0 1 CAAF COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O 96921283 LVMKBISRUURZQP-IUCAKERBSA-N 298.299 -1.198 0 1 CAAF NCCCC[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)O 100771059 BXAQOKHDAYJQPA-HLTSFMKQSA-N 259.306 -1.592 0 1 CAAF endogenous,in-vitro CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3COC3)C2)C1=O 2356290021 HIMQCLKRRHMNDJ-NXEZZACHSA-N 281.312 -2.127 0 1 CAAF CC[C@H](O)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356321032 IQAYAOLLEWADRD-IWTNGPMKSA-N 280.317 -1.646 0 1 CAAF CC(=O)OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356459609 SMBXNCWYGRMWEJ-GSVPJAPCSA-N 296.272 -3.273 0 1 CAAF C[C@@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC(=O)O1 2356515364 MGRDPWLWGQMMGX-CLNKOFFUSA-N 292.284 -2.103 0 1 CAAF 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2356688104 NPEJBFNVYLECJC-KKIZBASDSA-N 298.288 -4.093 0 1 CAAF CC(=O)NC1=N[C@]2(O)[C@@H](O)c3ccccc3[C@]2(O)N1 4008422 ROHPXTGCJSKMOM-WCQGTBRESA-N 263.253 -1.337 0 1 CAAF NC(=O)C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 15261339 LLBCGXFFHNCCQC-CRCLSJGQSA-N 261.234 -2.377 0 1 CAAF endogenous,in-vitro CO[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1n1cc(C)c(=O)[nH]c1=O 27438641 NRUXGTCTBXGGAV-KYXWUPHJSA-N 270.285 -1.226 0 1 CAAF CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O 28354431 VZNPPUSZNNZBJU-RMEKTUJTSA-N 295.299 -1.130 0 1 CAAF O=C1NCC[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O 53684070 BHZMHPRIYUPDCT-SANCVPIZSA-N 263.246 -3.309 0 1 CAAF in-vivo C[C@@H]1N[C@](CO)(CNC(=O)[C@@H](N)CO)[C@H](O)[C@@H](O)[C@H]1O 261117934 JBMBXISTZSRUKB-WMLCQADLSA-N 293.320 -4.772 0 1 CAAF CCNc1nccn([C@@H]2O[C@](C)(CO)[C@@H](O)[C@H]2O)c1=O 1857557905 BMCHLZJBURCDOR-IWXIMVSXSA-N 285.300 -1.323 0 1 CAAF Nc1nc2c(ncn2[C@@H]2COC[C@H](CO)O2)c(=O)[nH]1 26487866 QISYBHKFILRQPT-WDSKDSINSA-N 267.245 -1.392 0 1 CAAF 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O=C(O)[C@H](O)CO[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 2356539817 ASEBOVLLJJKVSZ-YOQZMRDMSA-N 286.233 -4.797 0 1 CAAF O=C1C=C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)N1 2356578707 CAXBOXWWAIDBMS-PXNQQOKJSA-N 261.230 -3.185 0 1 CAAF COC(=O)[C@@H]1COC(=O)C2=C(C)[C@H](O)[C@@H](O)[C@]21O 2356736688 IJHQMNSVVGUREN-WOIOKPISSA-N 258.226 -1.885 0 1 CAAF Nc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)n[nH]c12 17917848 KBHMEHLJSZMEMI-PQZFFIDOSA-N 267.245 -1.911 0 1 CAAF in-vitro,metabolite OC[C@H]1O[C@@H](OC[C@H]2NC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 36461897 OILUEZIOYKUCCP-SJXPRXMESA-N 295.288 -4.504 0 1 CAAF N[C@@H](C[C@]1(C(=O)O)C[C@@H]2OC[C@@H](O)C[C@H]2O1)C(=O)O 78938322 JVLNPAVKDNEYGY-WELJQELGSA-N 275.257 -1.450 0 1 CAAF in-vitro Nc1nc2[c-](c(=O)n1)N[C@H]([C@H](O)[C@@H](O)CO)[C@H](O)N2O 100205154 KZVMFQIWKNDMFF-IQOOZAILSA-N 288.240 -3.840 0 1 CAAF in-vitro Nc1[nH]cnc2c([C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)cnc1-2 100791451 DLXLKARKFBNTNP-MCOJJJQWSA-N 265.273 -1.781 0 1 CAAF OC[C@H]1O[C@H](OCc2cccnc2)[C@@H](O)[C@H](O)[C@H]1O 2356571235 LWBIIACCGLWTMU-LVEVGFFFSA-N 271.269 -1.602 0 1 CAAF Nc1nc(=O)c2nnn([C@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 16955793 GGBUCOMETKBUQY-VEVTUDRCSA-N 282.260 -2.628 0 1 CAAF OC[C@@]1(O)C[C@H](N[C@@H]2CCCC[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 25994524 STUARDXZEPMAOG-CAOXPNHHSA-N 291.344 -2.542 0 1 CAAF C[C@H](O)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27888077 FOZRUBDDQZJEKX-HKVUECMASA-N 288.325 -1.053 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)C2)cc1F 27900075 MMJSIZUWZSBJLM-APQOSEDMSA-N 260.221 -1.641 0 1 CAAF Nc1ncnc2c1[nH]c[n+]2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 138112649 OIRDTQYFTABQOQ-HGOUYRHRSA-O 268.253 -2.561 0 1 CAAF N[C@@H](CC[PH](O)(O)C(=O)[C@H]1C[C@H]1C(=O)O)C(=O)O 169723286 NUZBTPPUAKLPHI-SRQIZXRXSA-N 281.201 -1.400 0 1 CAAF O=C1C=C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O1 195465122 TYWXNGXVSZRXNA-BQNGBZNASA-N 276.241 -2.716 0 1 CAAF O=C(O)C1=CCC(=O)N([C@@H]2CCS(=O)(=O)C2)N1 3300902 UPRATSPZABKCQL-ZCFIWIBFSA-N 260.271 -1.121 0 1 CAAF OC[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 5502222 UGJALIVEHMFBSP-ZVMZQBCWSA-N 284.261 -4.483 0 1 CAAF NC(=O)c1csc([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1 26721831 FVRDYQYEVDDKCR-ZTYPAOSTSA-N 260.271 -1.604 0 1 CAAF CO[C@H](CO)O[C@@H](CO)Cn1cnc2c(N)ncnc21 26996490 WYDKAYGTKBSUGD-SFYZADRCSA-N 283.288 -1.249 0 1 CAAF CC(=O)N[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 27725981 OCWNRLPPKHGFCE-AEJSXWLSSA-N 283.284 -1.370 0 1 CAAF N=C(N)NCCC[C@H](N)C(=O)N[C@H](CO)C(=O)O 50026874 IJYZHIOOBGIINM-NTSWFWBYSA-N 261.282 -2.861 0 1 CAAF endogenous,in-vitro O=C1CC=Nc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 100010868 NGHBGRWEFZWQAX-CDLYGTGVSA-N 267.241 -1.217 0 1 CAAF CC(C)[C@H](NC[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O)C(=O)O 2356285466 OANCGDPJMNPBDV-YBEMZLNNSA-N 279.289 -2.513 0 1 CAAF OC[C@H]1O[C@H](O)[C@@H](O)[C@H](On2ccc3ccccc32)[C@H]1O 2356330897 WDXKGXOQUMSNJH-HTOAHKCRSA-N 295.291 -1.130 0 1 CAAF Cc1nn([C@@H]2C[C@H](O)[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 1680550 ZOKMYTQGKAOIFK-DKXJUACHSA-N 273.245 -2.758 0 3 CAAF Nc1ncnc2c1[n+]([O-])cn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 14951339 BPNBKNXDHVOEJJ-KMPDEGCQSA-N 283.244 -2.742 0 1 CAAF Nc1ncnc2c1cnn2[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O 39171625 PXPNWJPBCZOCBY-OSMVPFSASA-N 251.246 -1.564 0 1 CAAF Nc1ncnc(=O)n1C[C@@H](CO)OCP(=O)(O)O 45339625 PJLCZNISETZTLV-YFKPBYRVSA-N 280.177 -2.267 0 1 CAAF N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O 64624307 WWUVPKJYNTWYIZ-MRXKBSKTSA-N 283.302 -3.069 0 1 CAAF in-vitro Nc1cccc(C(=O)N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)c1 89456347 NQLJEXINBDFMBX-KSLZLVKMSA-N 298.295 -2.202 0 1 CAAF N[C@@H](CO)[C@@H]1N[C@H](Cc2c[nH]cn2)C(=O)N1CC(=O)O 98208760 QHHYSJJZGWVBMV-QXFUBDJGSA-N 283.288 -2.517 0 1 CAAF in-vitro NC1=N[C@@H](CCCO)N(CCCO)[C@@H]2NC=N[C@H]12 139991704 IUUBODMNDCMSEU-KKZNHRDASA-N 255.322 -1.534 0 1 CAAF COCC(=O)NC[C@@H]1OC[C@@H](NC2COC2)[C@H]1O 2356286788 ACHSYKDSJAVXOA-WCABBAIRSA-N 260.290 -2.134 0 1 CAAF COC(=O)CN1C(=O)[C@H]2C[C@H](O)CN2C2(CNC2)C1=O 2356290477 UPZIYJJYCXLEGK-JGVFFNPUSA-N 283.284 -2.695 0 1 CAAF CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356349211 XETBKJXXPREBBL-GSLIMFEQSA-N 264.274 -1.624 0 1 CAAF COC(=O)[C@@H]1[C@H](O)C[C@]2(C(=O)O)C[C@H](O)OC[C@H]12 2356464923 GEBMZNCVPDNTPP-GPPXWSAVSA-N 260.242 -1.034 0 1 CAAF C[C@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC(=O)O1 2356515365 MGRDPWLWGQMMGX-FDICBWBLSA-N 292.284 -2.103 0 1 CAAF Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 32067465 KEHFJRVBOUROMM-KBHCAIDQSA-N 266.257 -1.306 0 3 CAAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 3833802 ACZBWELNTOVRFG-RMPHRYRLSA-N 283.280 -1.533 0 1 CAAF O=c1[nH]c(=O)n(COC(CO)CO)cc1CCO 40566150 CSBKDYXBPBNAEG-UHFFFAOYSA-N 260.246 -2.601 0 1 CAAF N[C@@H](CCCCNC(=O)CNC(=O)C=O)C(=O)O 58632663 JGTOTYLLHQQHPV-ZETCQYMHSA-N 259.262 -2.000 0 1 CAAF in-vitro O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 167033294 INAPMGSXUVUWAF-WZWPATEWSA-N 260.135 -3.718 0 1 CAAF C[C@@H](O[C@@H]1[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]1O)C(=O)O 238730864 VRALXRNJCAEGAU-PEBDVFKJSA-N 252.219 -2.724 0 1 CAAF CC(=O)N[C@@H]1c2nc(CC(=O)O)cn2[C@@H](CO)[C@@H](O)[C@H]1O 238771169 XPJWMTPRJTUTBX-BBHBSTQDSA-N 299.283 -2.044 0 1 CAAF Nc1[nH]cnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)cnc1-2 254071106 PDZQVHWPLIIPHL-NZENMJELSA-N 266.257 -1.354 0 1 CAAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)CN1 2356712882 QSPWYGGTCUYMRY-SVSWQMSJSA-N 289.332 -2.377 0 1 CAAF Cc1cn([C@H]2CO[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O 6521278 XEACDODEJOMQKP-RNFRBKRXSA-N 292.184 -1.106 0 1 CAAF C[C@]1(/C=C/CO)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O 9302219 SXFNTTJHGURFHD-RCRIAUEHSA-N 275.282 -1.266 0 1 CAAF CNc1cn([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 29345145 VOLNGEAGCNDJOZ-ZOQUXTDFSA-N 271.273 -2.147 0 1 CAAF NC(=O)c1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32138113 HYFQCBNFOCAQSV-IOSLPCCCSA-N 295.255 -2.463 0 1 CAAF OC[C@H]1O[C@H](N2C=N[C@H]3[C@H]2NC=NC[C@H]3O)[C@H](O)[C@@H]1O 48998393 DPTRRRKKDBAMPV-TYYBKXCLSA-N 286.288 -3.544 0 1 CAAF Cn1c(=O)ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O 49021716 UTQUILVPBZEHTK-YYNOVJQHSA-N 258.230 -2.842 0 1 CAAF COC(=O)C[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356309618 XBNWWFCREAWPIQ-LTRKVFTHSA-N 296.272 -3.273 0 1 CAAF COC1=CC(=O)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356375577 DCEBSLVJYRBMQI-SETXLHMCSA-N 292.240 -2.784 0 1 CAAF C[C@@H](O)[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356520611 SOWMUQMELJWVMW-YZUIMFRBSA-N 268.262 -3.455 0 1 CAAF NC(=O)c1csc([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)n1 11726187 FVRDYQYEVDDKCR-JWXFUTCRSA-N 260.271 -1.604 0 1 CAAF CN(C)c1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1 13358133 PSGUSLAMAUBMIK-SVRRBLITSA-N 281.272 -1.834 0 1 CAAF C[S@@](=O)C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261374 MQEBEBZYRKXMDL-DPBSSZIPSA-N 280.302 -1.874 0 1 CAAF endogenous,in-man O=C(CO)NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 40527580 ODCQEGDEPOKATJ-YXMXZEOGSA-N 251.235 -4.063 0 1 CAAF C[C@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O 48998282 GNEUXCLUOVTONK-ZGAAAFHUSA-N 282.256 -1.880 0 1 CAAF Nc1ncnc2c1[n+]([O-])cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 60027341 BPNBKNXDHVOEJJ-WDHZHIADSA-N 283.244 -2.742 0 1 CAAF Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)c(=O)n1 169317477 SFSXIZABNGZXFW-ZTYPAOSTSA-N 257.202 -2.471 0 1 CAAF CC(=CCO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356520889 CCMAOVDWTXGECN-XXFSISAASA-N 264.274 -2.259 0 1 CAAF CCC(=O)CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356859775 TYJVEVPHFXTUIC-LVEVGFFFSA-N 278.301 -1.438 0 1 CAAF O=C(O)[C@@H]([C@@H](C(=O)O)P(=O)(O)O)P(=O)(O)O 6006524 SQCGCSDAPBUORZ-XIXRPRMCSA-N 278.046 -1.752 0 1 CAAF OC[C@@]1(O)C[C@H](NCc2cccs2)[C@@H](O)[C@H](O)[C@@H]1O 25988367 KLNDXAVLMZTDIY-OSUNSFLBSA-N 289.353 -1.584 0 1 CAAF O=C(NCCO)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 28825225 QFRJVCBTZHIVMK-PRULPYPASA-O 299.303 -2.692 0 1 CAAF CC(=O)NCCC(=O)NCCNC(=O)CCNC(C)=O 29570219 ZFAWQJZFNGSKSW-UHFFFAOYSA-N 286.332 -1.729 0 1 CAAF Nc1cc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F 49021691 PIABIZDGUCMCDV-QQRDMOCMSA-N 260.221 -1.819 0 1 CAAF C[C@H](COC1=C[C@H](N)N(O)C(N)=N1)OCP(=O)(O)O 49554553 WOSDGDXJFVUXIQ-PHDIDXHHSA-N 296.220 -1.311 0 1 CAAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](n2ccnn2)[C@H]1O 253637712 KLLPVCKVZQDQTB-ZEBDFXRSSA-N 261.303 -1.379 0 1 CAAF O=c1nc(O)c(F)cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 254194390 YHWGRVDTEORPPJ-PPSQTFTMSA-N 292.219 -2.940 0 3 CAAF Nc1nc2c(c(=O)[nH]1)NC([C@H](O)[C@H](O)CO)=CN2 18193281 KDGVXNQAMMFGJG-XINAWCOVSA-N 255.234 -2.255 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)nc1-c1ccoc1 27889223 ICOUJRSYGBMUAI-HLTSFMKQSA-N 295.251 -1.168 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1 49070576 AGFREDUIXIMAKC-PMPOVCSBSA-N 275.236 -2.225 0 1 CAAF in-vitro O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 69480552 BIRSGZKFKXLSJQ-LECHCGJUSA-N 276.134 -3.376 0 1 CAAF endogenous,in-vitro N=c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nccc(O)c12 101982134 KGTKBMUJIXHQHA-PPSWKLDYSA-N 294.267 -1.772 0 1 CAAF O=c1[nH]cnc2c([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c[nH]c12 169693584 WKDMPDYUJKSXBW-MYMYLCHPSA-N 267.241 -1.595 0 1 CAAF O=C(O)[C@H]1O[C@@H](Oc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O 199063424 ICPYZFZFSLTYID-GOVZDWNOSA-N 286.236 -1.337 0 1 CAAF in-vitro N[C@H](C(=O)O)[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O 1772656880 DKJGSCQSJHEUSX-NKWVEPMBSA-N 289.269 -1.775 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O 3978048 OIRDTQYFTABQOQ-SQQSDITASA-N 267.245 -1.980 0 1 CAAF Nc1nc2c([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 28641720 DMBWFFNIQQIPGN-DWFIKQFRSA-N 278.268 -1.429 0 1 CAAF COC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O 34803595 QQBMUXYOGUWFAJ-JGWOGQQGSA-N 279.300 -1.079 0 1 CAAF O=C(O)C(C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O 45392782 MYDUKVYWAUXIDG-IBZJBIPRSA-N 266.202 -3.038 0 1 CAAF NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O 143422332 CRSHTYPFKXPVRE-UHFFFAOYSA-N 262.268 -1.234 0 1 CAAF in-vitro N=c1nc(O)c2nc3n(c2[nH]1)[C@H]1C[C@H](O)[C@@H](O1)[C@H]3O 2356343164 JYCOZDWXEDYCIX-YOGXELBRSA-N 265.229 -1.360 0 1 CAAF OC[C@@H]1O[C@H](n2nc3ccccc3n2)[C@H](O)[C@H](O)[C@H]1O 3065885 ZVXPPRPCRWUYHG-HGCLJGPKSA-N 281.268 -1.596 0 3 CAAF CC(=O)N[C@H](CCC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO 2043009 HWTGNSKUIIUDOU-PEBGCTIMSA-N 293.272 -3.000 0 1 CAAF in-vitro Cc1cn(COCOCP(=O)(O)O)c(=O)[nH]c1=O 26149452 IQKMMFNKZDKUAH-UHFFFAOYSA-N 280.173 -1.072 0 1 CAAF NC1=NC(=O)C2=C(CN[C@@H]3C=C[C@@H](O)[C@H]3O)C=NC2=N1 3870191 LAIOPTKSQBPSHG-BHNWBGBOSA-N 275.268 -2.129 0 1 CAAF in-vitro,metabolite O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@H](O)[C@H](F)[C@H]2O)[C@@H]1O 5851459 LTBQAGCWDFJWOF-UYXHWWNMSA-N 284.236 -3.142 0 1 CAAF in-vitro Cc1cn([C@H]2C[C@H](O)[C@@H](COC(N)=O)O2)c(=O)[nH]c1=O 6233005 JRFMQYYYSBWMED-XLPZGREQSA-N 285.256 -1.411 0 1 CAAF O=c1[nH]cnc2c(N3C[C@@H](O)[C@@H](O)[C@H]3CO)c[nH]c12 27075857 KLNPPONSSBWSML-XSSZXYGBSA-N 266.257 -1.846 0 1 CAAF Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CCCN 39023694 MXKYYIQYLSZFOX-POHAHGRESA-N 279.347 -1.705 0 1 CAAF NC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1=O 199885947 MNWCUETVRXKWHC-CDLYGTGVSA-N 270.241 -2.441 0 1 CAAF Cc1c(F)c(=O)[nH]c(=O)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998996 AHYNVQRUJCURSM-HCWSKCQFSA-N 276.220 -2.404 0 1 CAAF CN(C)C(=S)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N 66074786 XAVSPEFXXQTOGC-PVFLNQBWSA-N 282.387 -1.668 0 1 CAAF O=C1NC=NC2=C([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)N=N[C]12 100029598 KBZVAALSXGQDQS-DGRLJHMASA-N 267.221 -2.165 0 1 CAAF in-vitro,metabolite O=C1C=C[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O1 105444036 TYWXNGXVSZRXNA-XIUZSADASA-N 276.241 -2.716 0 1 CAAF C[C@]1(O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@H](CO)[C@H]1O 114307261 ISPFAVSRKZUNFH-KZFFXBSXSA-N 295.299 -1.562 0 1 CAAF O=c1ccc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH]1 238784112 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CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH][nH]c(=O)c21 13527299 SFMJBSIIVRJBCC-TZQXKBMNSA-N 298.255 -2.322 0 1 CAAF N=C(N)NCCC[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)O 14855862 JRDIRZIEGSCMRP-WDSKDSINSA-N 290.276 -2.345 0 1 CAAF endogenous,in-man CO[C@@H]1O[C@@H](CNC(=O)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O 29466061 XNEUWCYWSGMFID-CVPUBMOQSA-N 277.317 -1.397 0 1 CAAF O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1C[C@H](O)CN1 85911838 GUEWQMQDXXTGGY-RDCLSPNNSA-N 293.272 -3.948 0 1 CAAF in-man NC(=O)[C@@H](N)Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1 103199284 SQNHIODFWCHGKP-UWVGGRQHSA-N 297.336 -1.068 0 1 CAAF C[C@H](O)[C@@H](C)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356696842 WGRODXDFJPMWGX-HJTXBVJGSA-N 266.246 -2.336 0 1 CAAF Cc1cn([C@@H]2C[C@H](N)[C@@H](C(=O)O)O2)c(=O)[nH]c1=O 17222625 RZJBKFGYCWCCIL-ACZMJKKPSA-N 255.230 -1.456 0 1 CAAF NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 40863462 HOGZTBAWDUNFFE-IUCAKERBSA-N 268.317 -1.669 0 1 CAAF Cn1cccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 49181336 VCOMCDMBIRHZAE-GPTQDWHKSA-N 287.268 -2.018 0 1 CAAF CC(C)COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@H](C)O 96902549 MMZWGOHBSMLSIA-OYNCUSHFSA-N 290.316 -1.147 0 1 CAAF NC(=O)CC[C@H](N)C(=O)NC(CC(=O)O)=C(O)O 100386405 YVFIIBABMSJJJY-BYPYZUCNSA-N 261.234 -1.545 0 1 CAAF endogenous,in-vitro C[C@H](O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356649254 GUQMPPLWSUOXAK-BUJZLLRLSA-N 266.202 -2.632 0 1 CAAF COC(=O)[C@@H](C)NC(=O)C=CC(=O)N[C@H](C)C(=O)OC 2356797504 NZYZLYFPFACZFH-HTQZYQBOSA-N 286.284 -1.102 0 1 CAAF OCC1=C[C@H](n2nnc3c(O)ncnc32)[C@H](O)[C@@H]1O 17212016 VMHPSTGSEJZZKZ-ARDNSNSESA-N 265.229 -1.878 0 1 CAAF C[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12 38600502 BWAQHMTWORTVIR-RYMQJWISSA-N 261.318 -1.953 0 1 CAAF O=C(CCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253638496 RVKXRPPXPZEAMZ-FVQWSSJJSA-N 293.316 -2.892 0 1 CAAF CC(=O)NC[C@@H]1OC[C@H](NC2CCN(C(C)=O)CC2)[C@H]1O 2356286842 AMCACDRFCHCLAR-MELADBBJSA-N 299.371 -1.149 0 1 CAAF OC[C@H]1O[C@@H](n2cnc(C3=NC[C@H](O)CN3)n2)[C@H](O)[C@@H]1O 1618998 CIUGSIWIXGXLQZ-KCGFPETGSA-N 299.287 -3.400 0 1 CAAF NC(=O)c1cn([C@H]2O[C@H](CO)C[C@@H]2O)c2ncnc(N)c12 17107464 QRDBEFVWUAGBMC-IAJYWBDISA-N 293.283 -1.247 0 1 CAAF O=c1nc[nH]c2c1nnn2[C@@H]1C[C@H](CO)[C@@H](CO)[C@H]1CO 28635145 RXILKTAIGBFDRK-FNCVBFRFSA-N 295.299 -1.715 0 1 CAAF CO[C@H]1CNC(=S)N1[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O 38602471 JROYFDJBTBTXQV-ZYWBIDCJSA-N 294.329 -3.051 0 1 CAAF O=C1C=C(Cl)C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49014260 VBMVZXCACVTJQN-FJGDRVTGSA-N 263.633 -2.083 0 1 CAAF OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 95635608 HANDMAIZTZRPTQ-QRSKNPGTSA-N 282.245 -4.119 0 1 CAAF in-vitro O=C(Nc1ccccc1)N1[C@@H]2OC[C@]1(O)[C@@H](O)[C@H](O)[C@H]2O 101440889 NGBUCBLJUCOMCT-HMUNZLOLSA-N 296.279 -1.338 0 1 CAAF NC[C@@H]1C[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)N2C(=O)O1 138843449 CKXSBPLHEUOWQT-NOVZGDRXSA-N 276.245 -2.926 0 1 CAAF O=C(N=c1cc[nH]cc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 653762997 YCYJOOSIQSRPPM-ZCLKDUABSA-N 270.241 -2.758 0 1 CAAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@H](N)CO[C@@H]32)nn1 2356846214 OLEPHOCAJGNFAB-ZOQUXTDFSA-N 254.246 -1.269 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 16953918 KIDOTSCXAILVGR-IXROVEORSA-N 281.272 -2.023 0 1 CAAF CN(N(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O 26296458 WFWKGDWWUAUIQV-UHFFFAOYSA-N 280.349 -1.986 0 1 CAAF O=C(Cc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 27525505 DCOSGHYDXOSEHQ-CYDRSHDDSA-N 297.307 -1.855 0 1 CAAF O=c1ccc2nnn3c2n1[C@@H]1O[C@H](C3)[C@@H](O)[C@H]1O 28528936 SCEZPDIUCBIIHQ-VPCXQMTMSA-N 250.214 -1.774 0 1 CAAF NC(=O)C[C@H](N)C(=O)NC(CCC(=O)O)=C(O)O 69486418 MVQDKKSIWDBEFI-BYPYZUCNSA-N 261.234 -1.545 0 1 CAAF endogenous,in-vitro CCN(CC)C(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169366046 BJKQYRKHAHKCHM-FFVUVFKMSA-N 277.317 -1.913 0 1 CAAF O=C(CCCCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 253638503 RVKXRPPXPZEAMZ-YHPICNKRSA-N 293.316 -2.892 0 1 CAAF CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14590040 KMZVCGGSHFHNFZ-UNQZSWDGSA-N 278.257 -1.426 0 1 CAAF Nc1nc2c(ccn2[C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 29250653 RCUGURHIBRRZRJ-ZOQUXTDFSA-N 280.284 -1.418 0 1 CAAF OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(C2=NOCC2)n1 72108069 QDTDZQQOVFFOMY-IWSPIJDZSA-N 257.246 -1.718 0 1 CAAF COC(=O)C1=C[C@H]2O[C@](C)(C(N)=O)O[C@H]2[C@H](O)C1 83921900 SHAXHGRARCZUPJ-LEQIOUOKSA-N 257.242 -1.164 0 1 CAAF in-vitro COc1nc(N)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 253708275 UHDHPZSWPSECPT-APOSLCTFSA-N 296.287 -1.913 0 1 CAAF CSCC(=O)N[C@@H]1CCN2C(=O)[C@H](C)NC(=O)[C@H]12 2356313891 JVYKVPSGSGONKR-OOZYFLPDSA-N 271.342 -1.047 0 1 CAAF NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC=C1 2356818814 DWTAUKBCDGEYQB-PKIKSRDPSA-N 256.258 -2.334 0 1 CAAF O=C1N=CN=C2[C@@H]1C=NN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13542645 DNQZXSFKINRJKJ-DUXGTMBRSA-N 268.229 -2.690 0 1 CAAF CNc1cn([C@@H]2C[C@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O 17125087 TXTMUCREBBBNPR-FJXKBIBVSA-N 255.274 -1.117 0 1 CAAF CC(=N)NCCCS(=O)(=O)C[C@H](N)C(=O)O 27708043 MODUAZXALHCQIK-ZETCQYMHSA-N 251.308 -1.210 0 1 CAAF Nc1ccn([C@@H]2OC(CO)(CO)[C@@H](O)[C@H]2O)c(=O)n1 28884937 SPCHTQNGTJVDME-GJMOJQLCSA-N 273.245 -3.201 0 1 CAAF C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O 117233610 VLVKZVUBJZCRGR-AMCGLFBUSA-N 257.246 -2.173 0 1 CAAF O=C(O)[C@@H]1CCCN1C[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O 261499647 GSFRYAKUDPPHHG-VPWVSVFPSA-N 277.273 -2.663 0 1 CAAF endogenous,in-man CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H](C)C(=O)O)[C@@H](CO)O[C@H]1O 2356430052 CPRBVTZNVRIVGJ-XDEXATOYSA-N 293.272 -2.580 0 1 CAAF O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 3833812 SPYSOSUFGSNSMY-BZNQNGANSA-N 283.280 -1.784 0 1 CAAF in-vitro COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(O)n1 254133118 KWNLCXYORSLHIP-GFRUICAKSA-N 288.260 -2.376 0 1 CAAF O=c1oc2ccccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356653770 KEFOTZFJKRFDOP-WTPMCQDGSA-N 297.263 -1.433 0 1 CAAF N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CO)cc1 13438795 SPWCOUHLAQVNDQ-JTQLQIEISA-N 293.327 -1.977 0 1 CAAF N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCC(=O)O 13540226 RWJGOCSNMZSTIJ-LURJTMIESA-N 274.277 -1.316 0 1 CAAF investigational Nc1nc(=O)c2nnn([C@@H]3C[C@@H](O)[C@@H](CO)C3)c2[nH]1 17003463 QZEBBLPKTJDLQQ-NGJCXOISSA-N 266.261 -1.599 0 1 CAAF CN(C)c1cn([C@H]2C[C@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O 29392049 VPOFQCMYQVSGLF-MRTMQBJTSA-N 269.301 -1.093 0 1 CAAF OC[C@H]1O[C@H](CN[C@H]2c3ccccc3C[C@H]2O)[C@@H](O)[C@@H]1O 40918562 ZAXLUVPCBVBLFB-PLJUSGQGSA-N 295.335 -1.284 0 1 CAAF C[C@H](NC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O 95619966 BDMCSTCUMFCYDF-SDBNBOCMSA-N 251.235 -3.149 0 1 CAAF endogenous,in-man O[C@H]1CO[C@@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 238744304 NXRFRJQIYCYJKT-ZFQZWWLZSA-N 282.245 -4.119 0 1 CAAF O=C(O)[C@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CN1 257502912 OJEYXWIZDRJBDC-OIXHPUAXSA-N 293.272 -3.382 0 1 CAAF endogenous,in-man CNS(=O)(=O)NCc1nc2c(O)nc(S)nc2[nH]1 586943074 NVFOQBNZJXVFHN-UHFFFAOYSA-N 290.330 -1.099 0 1 CAAF CC(=O)N[C@H]1[C@@H]2O[C@@](CO)(C[C@H]1O)O[C@@H]2[C@@H](O)CO 2356435916 SXCLPRRFLPOOBK-FKSVDQQFSA-N 277.273 -2.919 0 1 CAAF Nc1nc(F)c2ncn(COC(CO)CO)c2n1 6585458 RGJTWXUEUVUAMQ-UHFFFAOYSA-N 257.225 -1.125 0 1 CAAF N[C@@H]1C[C@@H](N)[C@@H](C(=O)NCCN2CCOCC2)C[C@@H]1O 27077993 PAOQITMTSMOVFL-QCNOEVLYSA-N 286.376 -2.140 0 1 CAAF CN(C)C(=O)OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 34605625 CBTNGLNOAULTHM-UTINFBMNSA-N 278.305 -2.556 0 1 CAAF N=C(N)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 138518169 CNBAZWIXBHHQEN-DBRKOABJSA-N 259.287 -1.419 0 1 CAAF Nc1ccn([C@@H]2O[C@@](CO)(CF)[C@@H](O)[C@H]2F)c(=O)n1 146982007 XUUFKRXJQUHSNO-IBCQBUCCSA-N 277.227 -1.246 0 1 CAAF OC[C@H](O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 1857626336 UWYXADYVSWKWAX-JSAZDUPASA-N 286.280 -1.774 0 1 CAAF OC[C@@H]1C[C@@H]2CCN1C[C@@H]2c1cn(C[C@@H](O)CO)nn1 2356711785 ZBGVPRLOPLTUFH-YFKTTZPYSA-N 282.344 -1.199 0 1 CAAF O=C(N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]12)N1CCOCC1 2356825817 HUAZBQVBOSGTOP-XFWSIPNHSA-N 258.274 -1.445 0 1 CAAF O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O 3869808 JDTUMPKOJBQPKX-BDVNFPICSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro Nc1nc(S)c2ncn([C@H]3C[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 16998499 XPULRKNZIDAAQY-DGCAKLBHSA-N 297.340 -1.028 0 1 CAAF Nc1nc2c(ncn2C[C@H](N)[C@@H](O)CO)c(=O)[nH]1 26499926 IWURQOALOLTQBH-WHFBIAKZSA-N 254.250 -2.618 0 1 CAAF CCOC(=O)C[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85878284 HEBPYQNXDMDRKR-MSPHSMNZSA-N 294.300 -1.855 0 1 CAAF in-man Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@]23CCO3)c(=O)n1 165998849 IAWVRYQPXVENTD-CNABLZDZSA-N 269.257 -1.765 0 1 CAAF O=C1C=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 205726222 CAXBOXWWAIDBMS-LULMRTCCSA-N 261.230 -3.185 0 1 CAAF O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356493554 WVHAUDNUGBNUDZ-ZXUATJPGSA-N 270.237 -1.042 0 1 CAAF NS(=O)(=O)O[C@H]1CCCC[C@H]1OS(N)(=O)=O 5133919 BBIWRFKOWXOEJI-OLQVQODUSA-N 274.320 -1.262 0 1 CAAF Nc1ccn([C@H]2CO[C@H](CP(=O)(O)O)O2)c(=O)n1 6524869 UMPPJLRQSJWELG-RQJHMYQMSA-N 277.173 -1.125 0 1 CAAF O=C(CCCO)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28126397 XNFYCMUXZNRFOP-MNGNJOOVSA-N 279.289 -3.283 0 1 CAAF CC(=O)N[C@@H]1[C@@H](O)C[P@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)CO 40393363 HAVDXBJREGIILI-VRGHQRLXSA-N 299.216 -2.850 0 1 CAAF OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 95635606 HANDMAIZTZRPTQ-IJNKSVJISA-N 282.245 -4.119 0 1 CAAF in-vitro Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]23CCO3)c(=O)n1 103265482 IAWVRYQPXVENTD-AAQQEJRNSA-N 269.257 -1.765 0 1 CAAF O=C1NC[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 105391421 QHDXLNWQRHMXSE-XGQMLPDNSA-N 262.262 -2.798 0 1 CAAF Nc1[nH]cnc2c([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cnc1-2 169355830 PDZQVHWPLIIPHL-STRWAFKBSA-N 266.257 -1.354 0 1 CAAF COc1ccc([C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)cc1 105156324 QUPNYQFCFRSKQP-VOAKCMCISA-N 270.281 -1.004 0 3 CAAF O=C(O)[C@@H](CS(=O)(=O)O)OP(=O)(O)O 13546753 CABHHUMGNFUZCZ-UWTATZPHSA-N 250.121 -1.563 0 1 CAAF in-vitro O=C(O)[C@]1(F)O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1F 64391259 KSUIKNBQJWNZMW-WCUNQTOISA-N 288.199 -3.090 0 1 CAAF OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 95635607 HANDMAIZTZRPTQ-VZBMSGQUSA-N 282.245 -4.119 0 1 CAAF in-vitro CS(=O)(=O)C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 2356680896 XRQJHDDQPDERJD-NTSWFWBYSA-N 296.301 -2.208 0 1 CAAF Cc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1 2356840265 MPMRRXMNKFJRKV-GCJRFFTHSA-N 286.280 -1.079 0 1 CAAF O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1C[C@@H](O)CN1 14507882 GUEWQMQDXXTGGY-HALYPJJHSA-N 293.272 -3.948 0 1 CAAF endogenous,in-man O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)CO[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 14855036 FVPQAMUWCNJRQW-MFDHWWODSA-N 282.245 -4.119 0 1 CAAF endogenous,in-man N=C(NCCC[C@H](N)C(=O)O)SC[C@H](N)C(=O)O 58638436 FBDBZWJNHYXEKT-WDSKDSINSA-N 278.334 -1.152 0 1 CAAF in-vivo N[C@@H]1N=CNc2c1ncn2[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O 2356328544 AZCMSINCRRCFLD-PLLHAEOSSA-N 255.234 -2.137 0 1 CAAF Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 6520659 LGFKBKKBVUCTBK-KQYNXXCUSA-N 297.271 -2.378 0 1 CAAF OC[C@H]1O[C@@H](O[C@@H]2C=C[C@@H](O)C[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 40975642 FSZLXNSBZLJIOC-VIXLETMSSA-N 292.284 -3.147 0 1 CAAF CO[C@H]1[C@@H](CSCC[C@@H](N)C(=O)O)O[C@@H](O)[C@@H]1O 45393924 UUEVJIMBQATZBS-BCDAVFBBSA-N 281.330 -1.385 0 1 CAAF O=c1ccc2nnn3c2n1[C@H]1O[C@H](C3)[C@@H](O)[C@H]1O 101985157 SCEZPDIUCBIIHQ-UZRKRJFESA-N 250.214 -1.774 0 1 CAAF N=c1[nH]c2nc([C@H](O)[C@H](O)C(=O)O)nc-2c(Cl)[nH]1 586892428 SGAWFJVSJWNIHC-GBXIJSLDSA-N 273.636 -1.151 0 1 CAAF O=CN[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 2356724945 DTECMJREVLJBIV-IJCMWECSSA-N 295.244 -4.262 0 1 CAAF NCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CN)nn1 36386741 NQFPQEBDLHECOB-LBPRGKRZSA-N 295.391 -1.161 0 3 CAAF O=C1NC[C@H](O)CCN1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 1572887 QHDXLNWQRHMXSE-HXLXBVJFSA-N 262.262 -2.798 0 1 CAAF Nc1nc(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl 13518143 PPQRKZFUNHFRDQ-MNCSTQPFSA-N 293.732 -1.193 0 1 CAAF Cc1nc2c(nc1C)N(CCO)S(=O)(=O)N=C2N 27422483 AHSUSPPDMLRAGF-UHFFFAOYSA-N 271.302 -1.144 0 1 CAAF O=C(O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC1=O 34441416 VGNAMNNHMPYOHS-YUMQZZPRSA-N 283.284 -1.543 0 1 CAAF O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)C1CCCC1 1857628481 ZPQBHVJRHFGIOA-ZDCRXTMVSA-N 258.318 -1.653 0 1 CAAF N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O)CO 3589437 HDLCWWILKKWNET-ITFKJWCVSA-N 257.246 -2.495 0 1 CAAF C[C@@H](O)[C@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@H](O)[C@@H]1O 5115962 DQHCWWAARZMHKW-RWONEVQGSA-N 282.256 -1.880 0 1 CAAF O=C(O)[C@@H]1C[C@](O)([C@@]2(O)OC[C@@H](O)[C@H]2O)C(O)=N1 13373390 FLVJBXHFHKVHJN-BPVCISNBSA-N 263.202 -3.029 0 1 CAAF in-man Nc1cc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 26151151 JJXPEDPBLSOWRJ-YBPSPAFDSA-N 282.256 -2.082 0 1 CAAF OC[C@H]1O[C@@H]2SC(NCCF)=N[C@@H]2[C@@H](O)[C@@H]1O 117479448 KFXPRXXTEPSSOD-FMDGEEDCSA-N 266.294 -1.544 0 1 CAAF O=c1ccn([C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 169359036 UPHZGRSLNIQXEG-SQEXRHODSA-N 258.230 -2.462 0 1 CAAF O=P(O)(O)O[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O 2356566511 KMEJCSKJXSBBAN-HYBKHIPXSA-N 290.161 -3.744 0 1 CAAF CC(=O)[C@@]1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 38609735 BCZUPRDAAVVBSO-UEWQFTGXSA-N 287.272 -2.792 0 1 CAAF in-vitro CCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1 49070631 ZGSANDPYHTXCRU-YBXAARCKSA-N 287.316 -1.407 0 1 CAAF C[C@H]1N[C@@](CO)(CNC(=O)CN)[C@@H](O)[C@@H](O)[C@@H]1O 84409958 VXXSTHJKVGNUFG-KCXPGRAGSA-N 263.294 -4.133 0 1 CAAF O=P(O)(O)C[C@H]1O[C@H](C(O)O)C[C@@H](O)[C@H]1O 94437871 RFDYJBWISAWOLP-JGWLITMVSA-N 258.163 -2.646 0 1 CAAF in-vitro,metabolite O[C@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 238734918 NXRFRJQIYCYJKT-DCGLIELASA-N 282.245 -4.119 0 1 CAAF CCNc1nccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c1=O 1857553828 VEYLVCACBNFSGG-GAJNKVMBSA-N 285.300 -1.323 0 1 CAAF CC(=O)N[C@@H]1[C@H]2OC[C@@H](O2)[C@H](O)[C@H]1O[C@H](C)C(=O)O 2356873510 ZFEGYUMHFZOYIY-HPKCKEESSA-N 275.257 -1.535 0 1 CAAF Nc1nc(=O)c2c([nH]1)NC[C@H]([C@@H](O)[C@@H](O)CO)N2 13523441 XHIXPVCTDRNTTC-ALEPSDHESA-N 257.250 -2.728 0 1 CAAF endogenous,in-vitro Cc1c([C@@H](C)O)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29466121 VMPSPVJCVIVEIK-HUBMKLMBSA-N 258.274 -1.144 0 1 CAAF CC(C)[C@H](NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O 95619751 OANCGDPJMNPBDV-BIIVNPBRSA-N 279.289 -2.513 0 1 CAAF endogenous,in-man C[C@@H](O[P@@](=O)(O)OCC[C@@H](O)CO)[C@H](N)C(=O)O 98208114 ANWNUXMSYHAJDP-QYNIQEEDSA-N 287.205 -1.336 0 1 CAAF in-vitro CC(=O)n1c(=O)ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c1=O 2356805088 VDXVWUDUXDCDAI-XKSSXDPKSA-N 270.241 -1.689 0 1 CAAF Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 2026644 NYHBQMYGNKIUIF-ZUAPJGPHSA-N 283.244 -2.687 0 1 CAAF N=C(N)N[C@@H]1C(O)[C@@H](NC(=N)N)[C@@H](O)C(O)[C@H]1O 4684214 MSXMXWJPFIDEMT-LCESSKKHSA-N 262.270 -4.853 0 1 CAAF Cn1nnnc1-c1onc(O)c1C[C@H](N)C(=O)O 13643758 JLVXZYSVVWOWNA-BYPYZUCNSA-N 254.206 -1.475 0 1 CAAF Nc1nc(=O)c2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 17376086 FPGSEBKFEJEOSA-MITLYWJASA-N 299.243 -3.393 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)[C@H](CO)O1 25999712 SMXPWAHHCHYHHA-AYHNYZOXSA-N 282.256 -1.879 0 1 CAAF N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 27730397 OTBZTPBBZITZBP-TXXZRHAASA-N 287.228 -3.432 0 1 CAAF OC[C@@H]1O[C@@H](OCc2ccoc2)[C@H](O)[C@H](O)[C@@H]1O 85766989 SPFOGLIFWSAONR-VPJKUYQRSA-N 260.242 -1.404 0 1 CAAF in-man O=P(O)(O)C[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@@H]1O 94437872 RFDYJBWISAWOLP-KAZBKCHUSA-N 258.163 -2.646 0 1 CAAF in-vitro,metabolite CO[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O 146979217 KBTNHEWQZYCFTD-IBCQBUCCSA-N 275.236 -1.612 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3CO[C@@H](CO)[C@H](O)C3)c2n1 40737229 MEUPTMSSUCZTFT-XVMARJQXSA-N 280.288 -1.326 0 1 CAAF CS(=O)(=O)c1nnc(NS(N)(=O)=O)s1 40936429 JWUGIVSQNVELBH-UHFFFAOYSA-N 258.306 -1.443 0 1 CAAF CNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49019946 UZWXAPMSNDKDNK-CRKDRTNXSA-N 296.287 -1.938 0 1 CAAF Nc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)c(=O)[nH]1 112968050 OZVMOEUWPMYRQU-JUQFDLSGSA-N 295.255 -2.279 0 1 CAAF CC(C)C[C@H](NC(=O)C1=C[C@H](N)[C@@H](O)[C@H](O)C1)C(N)=O 2356855541 REKCPGICDZXOIT-UKKRHICBSA-N 285.344 -1.618 0 1 CAAF Nc1nc(=O)c2nnn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH]1 16931786 QLBHLFDZMJYBOX-UOWFLXDJSA-N 268.233 -2.263 0 1 CAAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC=O)[C@H]2[S@@](=O)C1 27101271 MDLVBAPTXLJSFJ-FWQJAIPCSA-N 258.255 -1.610 0 1 CAAF Nc1nc2c(ncn2[C@@H](CO)OCCO)c(=O)[nH]1 27755309 QKJXEIAQNHPCEC-RXMQYKEDSA-N 255.234 -1.798 0 1 CAAF Nc1nc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 34802524 RBYIXGAYDLAKCC-QIJVNODQSA-N 282.256 -2.013 0 1 CAAF O=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 40472313 HGJZPXBVSWPHRZ-BJNUKLAGSA-N 251.235 -4.063 0 1 CAAF OC[C@@H](O)[C@@H](CO)CNCc1c[nH]c2c(O)ncnc12 40835023 MXMZHPBJYLDKFX-RKDXNWHRSA-N 282.300 -1.285 0 1 CAAF O=C1NC=C[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 104377624 FHWQHJHJIXDREE-GMTJGFETSA-N 261.230 -3.185 0 1 CAAF in-man OCC1=C[C@H](n2nnc3c(O)ncnc32)[C@H](O)[C@H]1O 254193983 VMHPSTGSEJZZKZ-GEVIPFJHSA-N 265.229 -1.878 0 1 CAAF O=C(O)[C@H](O)[C@@H](O)c1nc2c(O)nc(S)nc2[nH]1 586884690 AGLPAUZMDGLRJA-PWNYCUMCSA-N 272.242 -1.174 0 1 CAAF Cc1cn([C@H]2C[C@@H](n3cncn3)[C@@H](CO)O2)c(=O)[nH]c1=O 27998935 SNNQVPGVYMZWSC-OPRDCNLKSA-N 293.283 -1.042 0 1 CAAF CC(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O 28526517 VIAMJEXUIHSSEA-XKSSXDPKSA-N 269.257 -1.679 0 1 CAAF Nc1ncnc2c([C@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 64549511 AMFDITJFBUXZQN-PXMQNUKVSA-N 265.273 -1.733 0 1 CAAF NC1=NC(=O)[C@H]2NC=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 169325116 DQFWBDNNOSWHRZ-ACWCSBLCSA-N 282.256 -3.381 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)C[C@H](O)[C@H]1O 253634409 SMXPWAHHCHYHHA-BMLSCUAFSA-N 282.256 -1.467 0 1 CAAF CC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356459611 SMBXNCWYGRMWEJ-UUFBCVLASA-N 296.272 -3.273 0 1 CAAF Cc1c(O)c(=O)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17139316 RYWYYPYGPHEYCG-SNXWAXQRSA-N 257.242 -1.526 0 1 CAAF CC(=O)N[C@H]1[C@H](OCCN)O[C@H](CO)[C@@H](O)[C@@H]1O 34523738 QCTRCKYGWQLWGS-VVULQXIFSA-N 264.278 -3.095 0 1 CAAF in-vitro OC[C@H]1NC=Nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49049632 IHCROVKYMVBOKC-SDGRBYBRSA-N 284.272 -2.209 0 1 CAAF O=c1[nH]c(=O)n2c3c1[nH]c(=O)n3[C@@H]1O[C@H](C2)[C@@H](O)[C@H]1O 238788474 GNJZNNZEEDDMGH-UMMCILCDSA-N 282.212 -3.188 0 1 CAAF C[C@@H](O)C(=O)SC[C@@H](C(=O)O)[C@H](N)C(=O)O 26279007 DWPTUFGRYYIXHG-WDCZJNDASA-N 251.260 -1.260 0 1 CAAF in-vitro,metabolite C[S@@](=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 34183017 NEVSWSOSRAOCGK-DDPPWCJCSA-N 294.329 -1.484 0 1 CAAF endogenous,in-man NC/C=C/c1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 36175547 WAMWATABORFTJY-PTFZSRKFSA-N 283.284 -1.851 0 1 CAAF Nc1nc2c(ncn2/C=C2/C[C@@H]2[C@@H](O)CO)c(=O)[nH]1 40421320 MEZVEUMQMDWVHL-UMTIGCAMSA-N 263.257 -1.084 0 1 CAAF CC(=O)NCS[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 58601918 DSTLKPZPAMHSBO-MULGLODXSA-N 251.304 -1.359 0 1 CAAF O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccncc1 299853069 FGOZNAKBJSLMGT-YIQYQHPQSA-N 299.235 -1.869 0 1 CAAF CC(=O)N[C@@H]1CON([C@@H]2CC(=O)O[C@@H]2C(=O)O)C1=O 2356456489 GOQOSUKANLZOQD-JKMUOGBPSA-N 272.213 -1.966 0 1 CAAF CN(C)c1c(N)[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C 6493848 KFPPXWZRCYJONU-UHFFFAOYSA-N 265.273 -1.426 0 3 CAAF aggregator Cc1c(C[C@@]2(C)C(=O)NC(=O)N[C@H]2CO)[nH]c(=O)[nH]c1=O 3834172 KBBKHMIEEMSXSM-JVXZTZIISA-N 296.283 -1.879 0 1 CAAF in-vitro Cc1c([C@@H](C)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 5116123 VMPSPVJCVIVEIK-JBSYKWBFSA-N 258.274 -1.144 0 1 CAAF Nc1nc(N)c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1 13437982 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C[C@H](O)[C@H](O)C1=N[C@@H]2C(=O)N(C)C(=N)N[C@@H]2N=C1 2356330704 UMUUWVPUJRLIRT-PSQAKQOGSA-N 253.262 -2.055 0 1 CAAF NC1=C2N=CN([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2NC=N1 2356831006 JLEDYCNIWKWDLK-LCFMIRETSA-N 269.261 -3.145 0 1 CAAF NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O 3833818 KLJXQBRQPPSXPZ-WWHASAIZSA-N 263.206 -4.418 0 1 CAAF in-vivo Nc1nc2c(ncn2[C@@H]2COC[C@@H](CO)O2)c(=O)[nH]1 26487855 QISYBHKFILRQPT-RITPCOANSA-N 267.245 -1.392 0 1 CAAF NC1=NC(=O)[C@H]2[C@@H](N=CN2COCCO)C(O)=N1 27422638 XDJSSMGASSOTLA-PHDIDXHHSA-N 255.234 -2.155 0 1 CAAF CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)N12 45348318 MQMFKTWPMVRWJQ-OJHQEIPXSA-N 260.290 -2.977 0 1 CAAF O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1 103265475 HZCBTQNWTKRAGQ-LTGWCKQJSA-N 284.268 -1.664 0 1 CAAF O=C(O)CNS(=O)(=O)Cn1ccnc1[N+](=O)[O-] 215346273 RHELIRYUTCTKCW-UHFFFAOYSA-N 264.219 -1.247 0 1 CAAF O=P(O)(O)C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 263638885 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CAAF CC(=O)Nc1cccn(CC(=O)NCCO)c1=O 43078612 DZNBVVRVMQHOOS-UHFFFAOYSA-N 253.258 -1.085 0 1 CAAF Cc1c(O)c(O)cc[n+]1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 105416806 RYWYYPYGPHEYCG-APHKKCJPSA-O 258.250 -1.695 0 1 CAAF O=c1nc(O)cc2n1[C@H]1O[C@H]([C@H]2CCO)[C@H](O)[C@H]1O 299815617 PWMCYEQTMFUEHJ-UBAFNQBPSA-N 270.241 -1.952 0 1 CAAF C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO 14590661 MTNPSFBFGZMJPZ-WCEDFWITSA-N 264.274 -2.259 0 1 CAAF endogenous,in-man NC(=O)CN1CCC[C@@H](NC(=O)[C@H]2CCCN2)C1=O 26579631 VZZGGYTUTZZJSZ-RKDXNWHRSA-N 268.317 -1.669 0 1 CAAF Nc1cc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 29235212 VCKPYYIFYAJBAL-UGKPPGOTSA-N 280.284 -1.188 0 1 CAAF N[C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1)C(=O)O 38207322 NRTJEXLNSCGBJU-JROTZIKASA-N 291.256 -2.479 0 1 CAAF in-vitro COC(=O)C1=C[C@@H]2O[C@](C)(C(N)=O)O[C@H]2[C@H](O)C1 83921902 SHAXHGRARCZUPJ-GLLZPBPUSA-N 257.242 -1.164 0 1 CAAF in-vitro OC[C@H]1N[C@H](Cc2c[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O 89470110 GDKTVHSTESKMGV-FEMGGFCSSA-N 280.284 -1.740 0 1 CAAF O=C1CNCC(=O)N1CCN1C(=O)CNCC1=O 1772651219 YPSRHIPNYBHZGK-UHFFFAOYSA-N 254.246 -3.097 0 1 CAAF Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[N+](=O)[O-])c(=O)n1 26724307 JOHUQOHTIZCLLJ-CCXZUQQUSA-N 288.216 -2.347 0 1 CAAF N[C@@H](Cc1cnc[nH]1)C(=O)NC(=O)CC[C@@H](N)C(=O)O 95617752 PFZUBGMULASFDW-SFYZADRCSA-N 283.288 -1.886 0 1 CAAF endogenous,in-man O=C1CNC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O 169304755 BUENWPZCHAHNFK-OTDXWNJRSA-N 262.218 -4.598 0 1 CAAF Nc1ncnc2c1ncn2C[C@H](O)CP(=O)(O)O 1911578614 TYEZRQOESRUYMC-YFKPBYRVSA-N 273.189 -1.053 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)[C@@H]2F)c(=O)[nH]1 28009111 HZYCFCXWLCRNAY-BWBBJGPYSA-N 283.263 -1.046 0 1 CAAF NCCC[C@@H](C(=O)O)N1C(=O)[C@@H]2CNC[C@@H]2C1=O 49783795 SJBSJMWHDPEIHP-RNJXMRFFSA-N 255.274 -1.617 0 1 CAAF CC(=O)OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356659869 WOXRFOGJAFXBAH-QHAQEBJBSA-N 296.272 -3.273 0 1 CAAF NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)C3=O)[C@H]2N=CN1 4099143 WZHRQXFILFZGEU-GIWSHQQXSA-N 267.245 -2.937 0 1 CAAF in-vitro NN1C(=O)N[C@]2(O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C1=O 6753396 KLJXQBRQPPSXPZ-GMMADQMKSA-N 263.206 -4.418 0 1 CAAF Nc1ccnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nnc12 48999096 QOSQHGYADFEZBR-WCTZXXKLSA-N 267.245 -2.140 0 1 CAAF Nc1ncnc2c1[n+]([O-])cn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 90697729 BPNBKNXDHVOEJJ-GAWUUDPSSA-N 283.244 -2.742 0 1 CAAF in-vitro C[C@@H]1C[C@@H]2[C@H](O)NC(=N)N(O)[C@@]23[C@H](O)C(=O)O[C@H]1[C@H]3O 2356566765 SYWAZDOZRGIOJX-WNWYCQIDSA-N 287.272 -2.424 0 1 CAAF CC(=O)N[C@H]1c2ncc(CC(=O)O)n2[C@@H](CO)[C@H](O)[C@@H]1O 5114174 OBMORLCFLUTVPI-CDEVMZEPSA-N 299.283 -2.044 0 1 CAAF in-vitro COc1ccc([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 17419591 QUPNYQFCFRSKQP-FVCCEPFGSA-N 270.281 -1.004 0 1 CAAF O=C(O)/C=C/c1nn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 27889983 YDTPLQVCRZJMIP-MSGXPLJYSA-N 299.239 -2.330 0 1 CAAF N=c1[nH]c2nc([C@H](O)[C@@H](O)C(=O)O)nc-2c(Cl)[nH]1 586892430 SGAWFJVSJWNIHC-PWNYCUMCSA-N 273.636 -1.151 0 1 CAAF OCC1=C[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O 11686984 WJSAFKJWCOMTLH-OYBPUVFXSA-N 280.284 -1.435 0 1 CAAF COC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@H]1O 58558817 QQBMUXYOGUWFAJ-MUDVNKCMSA-N 279.300 -1.079 0 1 CAAF O=C(O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CP(=O)(O)O)O1 169693657 QXHCBUMDYFOJMB-KVTDHHQDSA-N 256.147 -1.872 0 1 CAAF C[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC(=O)O 2356761288 UYESTNABLVQUCE-LUMHZVFVSA-N 280.273 -2.086 0 1 CAAF CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1N 2043007 NKENBBIXEGPQLS-NLULIJGNSA-N 290.272 -3.100 0 1 CAAF NS(=O)(=O)OCCOCn1ccc(=O)[nH]c1=O 27852979 IWWTYNDIVQZSOD-UHFFFAOYSA-N 265.247 -2.269 0 1 CAAF Nc1nc(N)c2nnn([C@@H]3C[C@H](CO)C[C@H]3O)c2n1 33985676 VPBFATDPCNNSMF-KVQBGUIXSA-N 265.277 -1.310 0 1 CAAF COCC(=O)NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O 2356286668 KVHLBSVMQFAYLA-VDDIYKPWSA-N 284.316 -1.610 0 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280.284 -2.114 0 1 CAAF Oc1ccc(C[C@@]2(O)OC[C@H](O)[C@@H](O)[C@H]2O)cc1 238745285 GRBCBNKTEOKAFL-IRCOFANPSA-N 256.254 -1.264 0 1 CAAF O=C(CO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253638097 ODCQEGDEPOKATJ-RATXRWOQSA-N 251.235 -4.063 0 1 CAAF CN(C)[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1CO 254074552 CNRXXRJDMFDIEY-UKHPNBTGSA-N 294.315 -1.411 0 1 CAAF Nc1cccc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 3998854 XZLZLNNMQHFMLC-VSYPEIIYSA-N 296.283 -2.014 0 1 CAAF CN[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 16958140 LDZKBUFNIZADPS-YIZRAAEISA-N 255.274 -1.287 0 1 CAAF N[C@@H]1CCN(C[C@@H](CO)OCP(=O)(O)O)C(=O)N1 26579577 ZZCLMCITNWJTTL-BQBZGAKWSA-N 283.221 -1.801 0 1 CAAF OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@@H](O)[C@@H]2O)[C@@H]1O 27990171 UBZKRZZOBAAKDP-MSLOLBLISA-N 295.288 -4.912 0 1 CAAF Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)C2=O)c(=O)[nH]c1=O 28864462 ZZXSAAQETQOFDS-NBBQQVJHSA-N 286.240 -2.974 0 1 CAAF Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 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CCc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O 36093403 SWFJAJRDLUUIOA-PYHGXSLLSA-N 274.248 -1.312 0 1 CAAF NC(=O)[C@H]1NN=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O 169329041 NDNYDLYERFFCMW-YHLBUKLKSA-N 259.218 -4.150 0 1 CAAF OC[C@H]1O[C@H](OC[C@@H]2NC[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356451695 OILUEZIOYKUCCP-HLHYXGMBSA-N 295.288 -4.504 0 1 CAAF N[C@H]1N[C@@H]2[C@H](N)[C@H](O)[C@@](O)(CO)[C@H](O)[C@@H]2[C@@H](O)N1 2356811193 BFAQBVARSQRFCF-GUMOMFKBSA-N 264.282 -5.489 0 1 CAAF CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O 1567045 ZEOVUQXXHQNNNC-YGBUUZGLSA-N 294.315 -1.275 0 1 CAAF O=c1ccn([C@@H]2O[C@H](CN3CCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1 40863816 RPODXOXNOBCNGM-HJQYOEGKSA-N 297.311 -1.748 0 1 CAAF CCCO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 5785257 GMMYGJFWVOLLIX-JTPBWFLFSA-N 286.302 -1.892 0 1 CAAF CSc1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999920 WOFFKDBZBHFBAB-FJGDRVTGSA-N 289.313 -1.685 0 1 CAAF 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NC(=O)C[C@@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O 95617687 CXTYHSFBRYPJED-CRCLSJGQSA-N 260.250 -2.976 0 1 CAAF endogenous,in-man Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)n1 169693578 AGFREDUIXIMAKC-MULGLODXSA-N 275.236 -2.225 0 1 CAAF C[C@H]1O[C@H](O)[C@H](O)[C@@H](NC(=O)[C@@H](O)CO)[C@@H]1O 238757554 DAHLWXCUVNKHRK-AURGMRLQSA-N 251.235 -3.717 0 1 CAAF CCC1(C2=C[C@H](O)[C@H](O)C=C2)C(=O)NC(=O)NC1=O 472866820 UGFLLWMLFCOVBY-SFYZADRCSA-N 266.253 -1.033 0 1 CAAF OC[C@H](O)[C@@H](O)[C@@H](O)Cn1nnc2c(O)nc(O)nc21 2356392810 QATKYKLSPHOJII-FKZODXBYSA-N 287.232 -3.293 0 1 CAAF O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)CO 3869687 ZKLLSNQJRLJIGT-PQLUHFTBSA-N 260.135 -3.260 0 1 CAAF endogenous,in-man Cc1cn([C@H]2CSC(CO)(CO)O2)c(=O)[nH]c1=O 6521132 VVEMFUVMJYSXRS-SSDOTTSWSA-N 274.298 -1.212 0 1 CAAF O=Cc1nn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1O 27886577 UZRLQQOXRVTQJM-FSDSQADBSA-N 257.202 -2.203 0 1 CAAF CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O 29479893 SUPJOHSDACPCNN-YUMQZZPRSA-N 256.306 -1.765 0 1 CAAF C[C@H]1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)O1 33854761 VOGIOFXGPGYBDO-QHUZOQRCSA-N 290.268 -1.978 0 1 CAAF CCOC(=O)C[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85878296 HEBPYQNXDMDRKR-SZOYRDIKSA-N 294.300 -1.855 0 1 CAAF in-man Nc1ccccc1C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 169692616 GDLSHKJEVNDDGB-ZTVLKNOQSA-N 298.295 -2.202 0 1 CAAF O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CN1 2356286366 OJEYXWIZDRJBDC-UCODFFKESA-N 293.272 -3.382 0 1 CAAF CN(C)[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 5317821 CNRXXRJDMFDIEY-WOUKDFQISA-N 294.315 -1.411 0 1 CAAF CO[C@@H]1[C@@H](OC)[C@@H](O)O[C@H](COS(=O)(=O)O)[C@H]1O 6483310 SYRNRUURZIIPLL-CBQIKETKSA-N 288.274 -2.086 0 1 CAAF in-vitro CCc1cc(=O)[nH]c(=O)n1[C@H]1O[C@H](C)[C@@H](O)[C@H]1O 49785318 NDGQOOYTRATMTN-KBHCAIDQSA-N 256.258 -1.262 0 1 CAAF OC[C@H]1O[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O 59066407 MQTDVMQAXSPEHQ-UAWQBLGQSA-N 294.256 -3.711 0 1 CAAF in-vitro O=C(O)CCCNC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 101025667 OUPVMQYJIVOFJW-XGEHYKCOSA-N 277.273 -2.425 0 1 CAAF CC(=O)NC[C@@H]1OC[C@H](NC2CCN(C)CC2)[C@H]1O 2356287178 DNXUEWDXNSGFPU-RWMBFGLXSA-N 271.361 -1.065 0 1 CAAF N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1O 2356444808 JOZGBZPOJJCPEP-GAYJSANJSA-N 258.167 -3.785 0 1 CAAF Nc1nc2[nH]cc(CN[C@H]3C=C[C@@H](O)[C@@H]3O)c2c(=O)[nH]1 6622452 WYROLENTHWJFLR-LKEWCRSYSA-N 277.284 -1.417 0 1 CAAF CC[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O 12378541 OULDILXOVFVVGR-JEDCBNAESA-N 277.317 -1.255 0 1 CAAF Nc1ccccc1C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 13346733 GTQKOJVFDJDUGN-FTEPDLOASA-N 299.279 -1.775 0 1 CAAF endogenous,in-man CSc1ncnc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc12 169324279 UHAAPOKXVOMAGL-KQYNXXCUSA-N 299.312 -1.445 0 1 CAAF O=C(O)CC[C@@H](NC(=O)CNC(=O)C1CC1)C(=O)O 238770970 BCFYNIXFCDJTQU-SSDOTTSWSA-N 272.257 -1.053 0 1 CAAF COCC(=O)NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@H]1O 2356345653 WVDRWWSPRCWBOS-NTZNESFSSA-N 288.344 -1.354 0 1 CAAF COC1=CC(=O)O[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356375576 DCEBSLVJYRBMQI-LBCGFRKSSA-N 292.240 -2.784 0 1 CAAF O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O 13507637 SIUIENVKPUKAHD-VFUOTHLCSA-N 260.135 -3.104 0 1 CAAF in-vitro COc1nc(=O)cc(N)n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17213952 KVEUMDZWQCDKJU-DIXYWQQQSA-N 273.245 -2.554 0 1 CAAF Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1 27076635 ZSSYAVBBVDBILT-JWSCLZLWSA-N 267.245 -2.271 0 1 CAAF O=C(O)[C@H](O)CO[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 2356539816 ASEBOVLLJJKVSZ-WFNFTSCFSA-N 286.233 -4.797 0 1 CAAF OC[C@H]1N=CNc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5409860 IHCROVKYMVBOKC-RLMXTEIXSA-N 284.272 -2.018 0 1 CAAF COc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O 27875049 SYOGWVBNFCLVJB-LPBLVHEISA-N 274.298 -1.098 0 1 CAAF CCc1cn([C@@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O 27896569 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CAAF CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C 13650884 KJSDQSHAQAOEGG-WPRPVWTQSA-N 286.332 -1.617 0 1 CAAF O=C(CCCCO)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 28130646 RVKXRPPXPZEAMZ-ULWKEAJMSA-N 293.316 -2.892 0 1 CAAF Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)[nH]c1=O 31871688 PERXHQJPMWDAFE-QULHBXTKSA-N 291.235 -2.810 0 1 CAAF N[C@@H](CCC(=O)O)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O 49016830 HCCNLZHTQKTXSH-FXVHRWMLSA-N 279.245 -2.839 0 1 CAAF O=P(O)(O)C(O)(CC1=NC=NC1)P(=O)(O)O 49802686 VMLSOSWQEORFNB-UHFFFAOYSA-N 272.090 -1.139 0 1 CAAF CO[C@@H]1O[C@H](Cn2cc(CO)nn2)[C@@H](O)[C@H](O)[C@@H]1O 96174745 YYRHVGIDRLQVGZ-FHNUBNKASA-N 275.261 -2.776 0 1 CAAF COc1nc(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 5888450 KWNLCXYORSLHIP-HFXAWCPLSA-N 288.260 -2.788 0 1 CAAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccno1 13604675 KPQSIUAPOSYYJU-FXBDTBDDSA-N 295.251 -1.168 0 1 CAAF N[C@H](C[C@@H](O)C(=O)N[C@@H]1OCC=C1CO)C(=O)O 14635160 FKPGGSOHTXQOGP-ZXFLCMHBSA-N 260.246 -2.460 0 1 CAAF endogenous,in-man O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12 17217035 WKDMPDYUJKSXBW-QDLMAJBCSA-N 267.241 -1.595 0 1 CAAF O=C(O)C1=C[C@H](OC[C@@H](O)P(=O)(O)O)[C@H](O)[C@H](O)C1 29214455 RKOICBJWEBUMHQ-VGRMVHKJSA-N 298.184 -1.996 0 1 CAAF CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1OCCCO 58632122 MLEYNFMNPJIWGP-JVUFJMBOSA-N 275.257 -1.424 0 1 CAAF in-vitro OC/C=C(\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 238741712 NUNOGMGWJYGISP-GODBVVFGSA-N 280.273 -3.286 0 1 CAAF NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1N 6524203 IYDPATBEXYOECS-FJGDRVTGSA-N 258.234 -2.824 0 1 CAAF Nc1ccn([C@H]2COC[C@@H]2OCP(=O)(O)O)c(=O)n1 26574869 AZMNLIIHGBCBSO-BQBZGAKWSA-N 291.200 -1.083 0 1 CAAF O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)N1 34279611 AGZXTDUDXXPCMJ-RRNSMKEASA-N 253.276 -2.823 0 1 CAAF C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O 39801044 JEDIEMIJYSRUBB-FOHZUACHSA-N 291.260 -3.145 0 1 CAAF in-vitro O=c1nc(O)c(O)c(O)n1[C@H]1C[C@H](O)[C@@H](CO)O1 535385371 ONQUCILPUGRQOR-VPENINKCSA-N 260.202 -1.999 0 1 CAAF in-vitro OC[C@H]1O[C@@H](OCc2ccc(O)cn2)[C@@H](O)[C@H](O)[C@H]1O 2356511140 ZITYYFJCCLLQSE-CSYMLDBXSA-N 287.268 -1.896 0 1 CAAF CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@@H]2S1(=O)=O 26159477 BFVDGHQWCMHZCR-PSRRGWBLSA-N 289.265 -1.174 0 1 CAAF NC1=NC(=O)[C@@H]2[C@@H](N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 95607494 UZYDRUGLLKATSS-WCMLQCRESA-N 297.271 -3.493 0 1 CAAF OC[C@@]1(O)C[C@H](NCc2cccs2)[C@H](O)[C@@H](O)[C@@H]1O 299818364 KLNDXAVLMZTDIY-SVNGYHJRSA-N 289.353 -1.584 0 1 CAAF O=C1OCC=C1CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857623543 GSLHWELOFRNCTI-RKYHVTRTSA-N 276.241 -2.714 0 1 CAAF CC[C@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)NCC(=O)O 2356648564 HVVLQPOCRDLFGA-RQJHMYQMSA-N 289.288 -1.726 0 1 CAAF NC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC=C1 2356818816 DWTAUKBCDGEYQB-UYAYMFIHSA-N 256.258 -2.334 0 1 CAAF CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO 5160431 NKENBBIXEGPQLS-LAVLCPKXSA-N 290.272 -3.100 0 1 CAAF CNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 29560356 PLYRYAHDNXANEG-UWVKOVSDSA-N 294.271 -2.226 0 1 CAAF CCOc1nc(N)nc2c1ncn2OCC(CO)CO 29566113 KDWUXJKPULSZTQ-UHFFFAOYSA-N 283.288 -1.163 0 1 CAAF C[C@H](Cn1cnc(N)nc1=O)OCP(=O)(O)O 35259972 IDSOVUSDCVUOLN-RXMQYKEDSA-N 264.178 -1.239 0 1 CAAF NC(=O)CCC(NC(=O)[C@H](N)CCC(=O)O)=C(O)O 100386556 KJGZIFKYOUUFSU-RXMQYKEDSA-N 275.261 -1.155 0 1 CAAF endogenous,in-vitro O=C1C=C[C@@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1 254136635 TYWXNGXVSZRXNA-HRXAVHFOSA-N 276.241 -2.716 0 1 CAAF N[C@H](CCC(=O)N1C[C@@H]2ONC(=O)[C@@H]2C1)C(=O)O 653779499 CUJYJCMBTMRLRH-QYNIQEEDSA-N 257.246 -1.933 0 1 CAAF O=C1[C@H](O)CC[C@@H]2[C@@H]3C[C@H](O)CN4CCC[C@](O)(CN12)[C@H]34 2356493767 GAKOCTGJYCACJH-DMLGPZFASA-N 296.367 -1.072 0 1 CAAF O=C(O)CNC[C@H](O)[C@@H](NCC[C@@H](O)C(=O)O)C(=O)O 15122225 SEATYFZPTMHEIW-GKROBHDKSA-N 294.260 -3.100 0 1 CAAF endogenous,in-man CN1C[C@](O)([C@@H](O)[C@@H](O)[C@@H](O)CO)SC1=S 16975421 PJYWOSZGVKJXLI-VUBPFVNUSA-N 269.344 -2.287 0 1 CAAF O=C(CO)NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 40527582 ODCQEGDEPOKATJ-HRJHIDMESA-N 251.235 -4.063 0 1 CAAF O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CN1 85911845 OJEYXWIZDRJBDC-DWXAJOEESA-N 293.272 -3.382 0 1 CAAF in-man O=C(O)C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356439362 OCIAPZWBJQRATB-ZLLJMSFVSA-N 296.228 -3.269 0 1 CAAF OC[C@H]1O[C@H](Oc2ccc(O)nn2)[C@@H](O)[C@H](O)[C@H]1O 2356666200 JJTMJXAQWCCMHD-SBLKVOGESA-N 274.229 -2.639 0 1 CAAF OC[C@H]1O[C@@H](OCc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O 34040331 VBSPBYNZPRRGSB-UJPOAAIJSA-N 286.280 -1.291 0 1 CAAF Cc1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 62178942 LPTHZAKWYOHSNI-YGEZULPYSA-N 297.307 -1.475 0 1 CAAF OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO 238738392 JGMMIGGLIIRHFV-LEJQNSQLSA-N 272.250 -5.503 0 1 CAAF C[C@H](N)C(=O)NC[C@H](O)[C@@H]1O[C@H](C(=O)O)C[C@@H](O)[C@@H]1O 253694404 BLJHGKBEELKOCL-GJARFFPWSA-N 292.288 -3.225 0 1 CAAF OC[C@@H]1NC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 2356565756 KCSBPSPWZAGWAF-ZLIGBVOQSA-N 295.288 -4.504 0 1 CAAF CCC[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356691753 WEQWTBXHHNXSHR-GSVPJAPCSA-N 250.291 -1.009 0 1 CAAF O=c1[nH]cnc2c1ncn2O[C@H]1CO[C@@H](CO)O1 5954971 BYPIQYANEITLDX-RITPCOANSA-N 254.202 -1.761 0 1 CAAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(=O)[C@@H]1O 6393810 MIAZJCOESMXYNJ-AYPRXHQESA-N 265.229 -1.772 0 1 CAAF in-vivo COC(=O)N[C@@]1(C(N)=O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 8205393 ZQTAMPRAONLFQI-PUMWMYNLSA-N 280.233 -4.002 0 1 CAAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1F 15217192 YHWGRVDTEORPPJ-CRYJZLASSA-N 292.219 -3.352 0 1 CAAF Nc1nc(S)c2ncn([C@@H]3C[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 16998502 XPULRKNZIDAAQY-SJNFNFGESA-N 297.340 -1.028 0 1 CAAF C[C@@](O)([C@@H](O)CC(=O)O)[C@H](O)CO[PH](O)(O)O 27090173 NNNGSXAZIPNULY-HBPOCXIASA-N 276.178 -2.663 0 1 CAAF Nc1cn([C@@H]2C[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O 29334735 YHOQZPXUKMYLCJ-MLQRGLMKSA-N 257.246 -2.606 0 1 CAAF Nc1cc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccn2c(=O)n1 169342171 ZEWCTCVIAXMYDE-STRWAFKBSA-N 282.256 -2.310 0 1 CAAF Cc1cn([C@]23C[C@H](O)[C@H](CO)[C@@H]2C3)c(=O)[nH]c1=O 169609219 XRMLXZVSFIBRRJ-JDVQERKKSA-N 252.270 -1.067 0 1 CAAF OC[C@H](O)[C@H](O)CNCc1c[nH]c2c(O)ncnc12 40951034 NSEGFCCGYNYXFR-SFYZADRCSA-N 268.273 -1.533 0 1 CAAF N=C(N)NCCC[C@@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O 50026835 QCGCETFHYOEVAI-NTSWFWBYSA-N 289.292 -2.379 0 1 CAAF endogenous,in-vitro N[C@@H](C[C@]1(C(=O)O)C[C@@H]2OC[C@@H](O)C[C@@H]2O1)C(=O)O 78938329 JVLNPAVKDNEYGY-WSXAGKLTSA-N 275.257 -1.450 0 1 CAAF in-vitro O=c1[nH]cnc2c1ncn2C[C@H]1C[C@H](O)[C@@H](CO)O1 140810689 DGBVPYASGYXTPI-GJMOJQLCSA-N 266.257 -1.370 0 1 CAAF O=C(CCO)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253637756 LAQKKQFWKYMOEJ-HLRIDNAKSA-N 265.262 -3.673 0 1 CAAF 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283.328 -1.438 0 1 CAAF N=C(N)NCCCCNC(=O)[C@H]1CCCN1C=O 2356690057 KGNZKBCSMDXYAZ-SECBINFHSA-N 255.322 -1.013 0 1 CAAF O=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 40472310 HGJZPXBVSWPHRZ-YMVPXFTJSA-N 251.235 -4.063 0 1 CAAF Cc1cn(CC(=O)N(CC(=O)O)C[C@H](C)N)c(=O)[nH]c1=O 58626778 LMRWZEVJIJNHDI-QMMMGPOBSA-N 298.299 -1.895 0 1 CAAF in-vitro NC(=O)c1c(NC=O)ncn1[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 200850164 CSJBIIRRBWXZMB-FCIPNVEPSA-N 286.244 -2.838 0 1 CAAF CC(=O)NCS[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O 26974817 DSTLKPZPAMHSBO-GFBSKYMVSA-N 251.304 -1.359 0 1 CAAF O=C(O)CNC[C@H](O)[C@H](NCC[C@H](O)C(=O)O)C(=O)O 38274311 SEATYFZPTMHEIW-HAFWLYHUSA-N 294.260 -3.100 0 1 CAAF endogenous,in-man O=C(O)[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O 95098987 KCWGTTYNHQOGSJ-LNGZZDABSA-N 286.236 -1.337 0 1 CAAF biogenic,in-vitro N[C@@H](COC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O 169337084 QMPFRXOCEYJMPA-LSRLBZCKSA-N 267.234 -3.785 0 1 CAAF 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0 1 CAAF Nc1nc2c([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1 49089716 RBYIXGAYDLAKCC-XCBZGROMSA-N 282.256 -2.013 0 1 CAAF CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1[C@@H](O)NC=N2 169321060 YDZQYIOSPNGGAV-XPAXEJLXSA-N 286.288 -3.251 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)[C@@H](CO)O1 199909515 JAWJXZCSRYKRQG-XQXXSGGOSA-N 281.272 -1.590 0 1 CAAF CCO[P@](=O)(O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299815874 KEPMJNLETNXSHW-CWKFCGSDSA-N 256.191 -1.310 0 1 CAAF C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1nnc2c(O)ncnc21 1857598950 OPJRMOPGPAKTJD-GIWSHQQXSA-N 285.235 -1.094 0 1 CAAF CN(O)NCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356815833 CVUJIOGWKMLEMD-RZUNNTJFSA-N 254.239 -3.414 0 1 CAAF O=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 5224431 VXMVXDITZWJXJN-RMPHRYRLSA-N 299.279 -1.403 0 1 CAAF COc1nc(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 5888470 KWNLCXYORSLHIP-FULWYAMNSA-N 288.260 -2.788 0 1 CAAF COC(=O)Cc1c[n+]2c([nH]1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO 103543074 YBOGGQIIIVIQDH-SFKDOBOXSA-O 273.265 -2.680 0 1 CAAF in-vitro OC[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 238751404 DUUKYOAVWFMSKJ-FFMDZJQQSA-N 284.261 -4.483 0 1 CAAF O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O 30320725 JDTUMPKOJBQPKX-BNHYGAARSA-N 290.161 -3.899 0 1 CAAF endogenous,in-vitro C[C@@](O)([C@@H](O)CO[PH](O)(O)O)[C@H](O)[C@H](O)C(=O)O 36159415 KCJSRWPPWSGDLH-MEOJTODESA-N 292.177 -3.692 0 1 CAAF N=C(Cc1ccccc1)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100875615 DDSRVKRXLWZHJG-OMRNGCIESA-N 296.323 -1.404 0 1 CAAF Nc1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nnc1-2 103941613 MIUICLLZHPOMJA-KSYZLYKTSA-N 267.245 -1.959 0 1 CAAF CC(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O 238775632 KTMVKCZHYODLLY-CUJWVEQBSA-N 286.240 -2.281 0 1 CAAF CC(C)[C@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O 238780311 VXCOFFNIFHWRDO-XGEHTFHBSA-N 260.290 -1.623 0 1 CAAF C[C@](N)(CS(=O)(=O)CCNC(=N)N)C(=O)O 1772593251 YEARBLYWYZHVHD-ZETCQYMHSA-N 252.296 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Cn1nnnc1-c1onc(O)c1C[C@@H](N)C(=O)O 13643755 JLVXZYSVVWOWNA-SCSAIBSYSA-N 254.206 -1.475 0 1 CAAF CO[C@@H](CO)O[C@@H](CO)Cn1cnc2c(N)ncnc21 26996484 WYDKAYGTKBSUGD-HTQZYQBOSA-N 283.288 -1.249 0 1 CAAF COC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O 27999701 WASUJIUBXWRBRW-YUMQZZPRSA-N 275.305 -1.425 0 1 CAAF O=C(O)[C@](O)(Cc1ccc[n+]([O-])c1)P(=O)(O)O 299867837 YVPRSTKNCZTVAU-QMMMGPOBSA-N 263.142 -1.187 0 1 CAAF CC(=O)NCC(=O)NCC=C1O[C@@H]2CC(=O)N2[C@@H]1C(=O)O 2356380121 RUKMBQSGIYZXKY-MNOVXSKESA-N 297.267 -1.836 0 1 CAAF CC[C@@H](C)NC(=O)CN1C(=O)N[C@H]2NC(=O)N[C@H]21 5430997 LUBLJNNKQRFOKK-NJUXHZRNSA-N 255.278 -1.109 0 1 CAAF Nc1nc(N)c2nc(CN3CCNCC3)nnc2n1 22930678 URLSJUIRIMTQSB-UHFFFAOYSA-N 261.293 -1.616 0 1 CAAF Cn1c(=O)n2c3c1c(=O)nc(N)n3C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O 27183156 DCGJJTGCURJXAP-UUOKFMHZSA-N 295.255 -2.888 0 1 CAAF CN(C)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O 29392041 VPOFQCMYQVSGLF-KHQFGBGNSA-N 269.301 -1.093 0 1 CAAF Nc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O 53684210 HDZZVAMISRMYHH-LITAXDCLSA-N 266.257 -1.375 0 1 CAAF in-vivo O=C1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C1O 104361621 CMPVKMSVRPPYHP-GFCFWHDJSA-N 278.213 -2.305 0 1 CAAF in-man COCC(=O)NC[C@@H]1OC[C@H](NC2COC2)[C@H]1O 2356286784 ACHSYKDSJAVXOA-ATZCPNFKSA-N 260.290 -2.134 0 1 CAAF CC(=O)c1occc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13306451 RRYYNIJTMYUJDC-FOKACVKASA-N 288.252 -1.339 0 1 CAAF in-man Cc1cn([C@@H]2O[C@H](CO)[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O 13589957 SAQLIIXINWYWJX-FDDDBJFASA-N 272.257 -2.296 0 1 CAAF N=C1N=C(N)N=C(N)[C@H]2N=CN(COCCO)[C@H]12 58569085 WMVUOSWAZRFQQS-WDSKDSINSA-N 253.266 -2.303 0 1 CAAF O=c1ccn([C@@H]2CO[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 116268527 BQYSRVKNOCYLRT-MTSNSDSCSA-N 258.230 -2.809 0 1 CAAF C[C@@H]1[C@@H]2O[C@]3(O)O[C@H]1[C@@H](O)[C@@]1(NC(=N)N[C@H](O)[C@@H]21)[C@@H]3O 169308953 RMAHGNDIHNOZMD-LJQSUJOQSA-N 287.272 -3.397 0 1 CAAF OC[C@@H]1O[C@H](n2cnc3c(O)nnnc32)[C@H](O)[C@H]1O 256693327 LSMBOEFDMAIXTM-HJGQOHIQSA-N 269.217 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O=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)NC(=O)[C@@H]5[C@H]43)[C@H]12 105427097 DRCJGCOYHLTVNR-JTJUIPFTSA-N 272.260 -1.174 0 1 CAAF Nc1nc2c(ncn2O[C@@H](CO)CCO)c(=O)[nH]1 3590163 FEYHZBTWQDHRQP-RXMQYKEDSA-N 255.234 -2.126 0 1 CAAF Nc1nc(N)c2ncn([C@@H]3CO[C@H](CO)[C@@H](O)C3)c2n1 27898005 MEUPTMSSUCZTFT-LYFYHCNISA-N 280.288 -1.326 0 1 CAAF Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1Cl 150031870 JXEFCNHVVRZIEW-PRJMDXOYSA-N 291.666 -1.029 0 1 CAAF O=C(OC[C@@]1(O)CO[C@@H](O)[C@@H]1O)c1ccc(O)cc1 205081552 LMFBKNNLBAHSRT-MVWJERBFSA-N 270.237 -1.010 0 1 CAAF Nc1ccn([C@@H]2CO[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 253733892 ZWADNRHCNUZASH-YGBUUZGLSA-N 257.246 -2.521 0 1 CAAF OC[C@@H]1O[C@H](OCc2ccoc2)[C@@H](O)[C@H](O)[C@H]1O 257544209 SPFOGLIFWSAONR-HHKYUTTNSA-N 260.242 -1.404 0 1 CAAF endogenous,in-man COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OCC(C)=O 653817188 VSKHFRRADNYKSR-RTMURIBGSA-N 272.257 -1.709 0 1 CAAF O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)C1CCCCC1 1772583602 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O=C(O)[C@H]1CCCN1C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O 95619945 GSFRYAKUDPPHHG-LPZLMQDUSA-N 277.273 -2.663 0 1 CAAF endogenous,in-man NCCCC[C@@H](NC(=O)[C@H]1C[C@@H](O)CN1)C(=O)O 100771062 BXAQOKHDAYJQPA-IWSPIJDZSA-N 259.306 -1.592 0 1 CAAF endogenous,in-vitro O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccncc1 299853068 FGOZNAKBJSLMGT-QDUYUBIDSA-N 299.235 -1.869 0 1 CAAF OCc1ccc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1 2356687416 PGKHTNSUWPMYOT-LVEVGFFFSA-N 290.268 -1.912 0 1 CAAF O=c1nc[nH]c2c1ccn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 3653617 DPRSKJHWKNHBOW-UGYAYLCHSA-N 267.241 -1.664 0 3 CAAF O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 95619944 MRDRXKCKIMVUHN-HMUNZLOLSA-N 284.264 -1.357 0 1 CAAF endogenous,in-man C[C@@H](C(=O)O)c1n[nH]c2nc(N)[nH]c(=O)c2c1=O 95920535 GMTZUGVMBRNPHI-UWTATZPHSA-N 251.202 -1.223 0 1 CAAF in-vitro Nc1ccn([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)c(=O)n1 254142642 FRPKULGZVITZAI-DDIGBBAMSA-N 273.245 -3.202 0 1 CAAF C[C@H](NC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O)C(=O)O 2356464213 BDMCSTCUMFCYDF-MHYOJZRLSA-N 251.235 -3.149 0 1 CAAF NC(=O)c1ncn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)n1 199716039 CQIWXQWIVVCHHJ-WDNCMPQFSA-N 258.190 -2.919 0 3 CAAF C[S@](=O)C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261372 MQEBEBZYRKXMDL-PCPWYLJTSA-N 280.302 -1.874 0 1 CAAF endogenous,in-man Nc1nc(F)nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49785160 LMWRHMSUPRXTCT-UMMCILCDSA-N 286.223 -2.446 0 1 CAAF O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O 64622592 JZWRCHGIQIXEPB-DGPNFKTASA-N 260.135 -3.104 0 1 CAAF in-vitro CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O 71340677 QSSKAPDQJSRLNH-UHFFFAOYSA-N 299.264 -1.109 0 1 CAAF O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 95921646 SPYSOSUFGSNSMY-HMUNZLOLSA-N 283.280 -1.784 0 1 CAAF COC(=O)[C@H](N)CS[C@@H]1CC(=O)N(CC(=O)O)C1=O 100392797 DBPQDRPGWNZYPS-PHDIDXHHSA-N 290.297 -1.568 0 1 CAAF CC(C)[C@]12OC(=O)[C@]3(O)[C@H](CO)O[C@H](O[C@@H]1C)[C@@]32O 169662531 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C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CCC(=O)O1 2356651778 BJLWZTWWCQOFFG-LMJIQULTSA-N 292.284 -2.103 0 1 CAAF O=C(O)CCn1c(=O)n2n(c1=O)[C@H](C(=O)O)C=CC2 3814186 QQSIPEIBROJGNG-LURJTMIESA-N 269.213 -1.518 0 1 CAAF O=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccncc1 169345109 HPDBUIQSYRRMCD-JIYZTFHLSA-N 298.251 -2.296 0 1 CAAF Nc1ncnc2c1ncn2[C@@H]1[C@H](O)[C@H](O)[C@H](CO)[C@@H]1O 204556523 LXVAIWUZNZMMBB-MRCFXUCSSA-N 281.272 -2.346 0 1 CAAF CC1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)COC1=O 2356573105 ZWOHHVDXLXWOIS-NXOAHONGSA-N 276.241 -2.366 0 1 CAAF O=P(O)(O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O 2356794000 HRLLPEOLQOBXNK-FDROIEKHSA-N 259.151 -3.531 0 1 CAAF N[C@H]1[C@@H](C(=O)O)CN[C@H](NC(=O)C(F)(F)F)[C@@H]1O 26579270 AFCPKHCUGVUUKF-QMKXCQHVSA-N 271.195 -2.017 0 1 CAAF Cc1cn(CO[C@@H](CO)[C@@H](O)CF)c(=O)[nH]c1=O 27743197 VOPUKQLMATWJAL-YUMQZZPRSA-N 262.237 -1.490 0 1 CAAF N[S@](=O)c1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 40741531 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289.284 -2.625 0 1 CAAF C[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC(=O)O 2356761290 UYESTNABLVQUCE-SZLKJPRVSA-N 280.273 -2.086 0 1 CAAF Cc1cn([C@@H]2C[C@@H](N(C)O)[C@H](CO)O2)c(=O)[nH]c1=O 5836635 OXHBZWHMSGJLFU-VGMNWLOBSA-N 271.273 -1.186 0 1 CAAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1-c1ccno1 27525585 KPQSIUAPOSYYJU-UJNFCWOMSA-N 295.251 -1.168 0 1 CAAF N[C@H](c1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 34148655 ZJXZPWPIYMPGCZ-JOLBHGKHSA-N 269.297 -1.471 0 1 CAAF C[C@H](O)CC[C@@H]1C[C@@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12 34429405 AITZGXDKERIISX-HQQOVYNUSA-N 261.318 -1.953 0 1 CAAF C[C@H](O)[C@@H](O)c1cnc2c(n1)c(O)nc(=O)n2C 2356799239 UEPKVWYHHTXGLG-MHTLYPKNSA-N 252.230 -1.157 0 1 CAAF O=C1N=CN=C2C1=NN=C2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356821523 GBQYHSLLQWEICU-UJRQHZKASA-N 266.213 -2.712 0 1 CAAF OC[C@]1(O)C[C@H](NCc2cccnc2)[C@@H](O)[C@H](O)[C@@H]1O 25993860 MFCHTDLTWBIGGR-FPYNETTCSA-N 284.312 -2.250 0 1 CAAF 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CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13460780 BFCZPWYLRHFBNO-AFFLNRCMSA-N 292.284 -2.246 0 1 CAAF in-man Nc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 31342701 QOVIBFFZCVPCEI-UMMCILCDSA-N 284.232 -3.292 0 1 CAAF Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@]23CCO3)c(=O)n1 165991616 IAWVRYQPXVENTD-GPUHXXMPSA-N 269.257 -1.765 0 1 CAAF COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 253930926 ZQTAMPRAONLFQI-FOBYVLSLSA-N 280.233 -4.002 0 1 CAAF CC(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO 6072027 OCWNRLPPKHGFCE-LPEHRKFASA-N 283.284 -1.370 0 1 CAAF Cc1c(O)c(O)cc[n+]1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17141084 RYWYYPYGPHEYCG-SNXWAXQRSA-O 258.250 -1.695 0 1 CAAF O=C(O)C(=O)C[C@](O)(CO)COP(=O)(O)O 59066657 JIKBULJEVPQGOT-LURJTMIESA-N 258.119 -2.137 0 1 CAAF in-vitro O=C(Nc1ccccc1)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 169338959 ACZBWELNTOVRFG-CSYMLDBXSA-N 283.280 -1.533 0 1 CAAF OC[C@@H]1O[C@H](n2nc3ccccc3n2)[C@H](O)[C@@H](O)[C@@H]1O 253916657 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O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O 15273183 CBIDVWSRUUODHL-CXNFULCWSA-N 290.161 -3.742 0 1 CAAF in-vitro OC[C@@]1(O)C[C@H](N[C@@H]2CCCC[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 25994510 STUARDXZEPMAOG-IEESYTNFSA-N 291.344 -2.542 0 1 CAAF O=c1[nH]cnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12 26381236 ZESHFLAIHFABCS-PHPBVZTRSA-N 278.268 -1.605 0 1 CAAF NC1=NC(=O)[C@@H]2N=CN(COCCC(O)O)C2=N1 28226131 IIWMLCYACOKMTO-ZCFIWIBFSA-N 255.234 -2.373 0 1 CAAF Nc1ncnc2c1[n+]([O-])cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 31291979 BPNBKNXDHVOEJJ-KQYNXXCUSA-N 283.244 -2.742 0 1 CAAF in-vitro CCN(CC)C(=O)C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 40631476 BJKQYRKHAHKCHM-SDWQVLPFSA-N 277.317 -1.913 0 1 CAAF O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 98208056 RCCDYOCQCITNBH-CJZRUXIPSA-N 292.177 -4.108 0 1 CAAF in-vitro COC(=O)[C@@H](N)CS[C@@H]1CC(=O)N(CC(=O)O)C1=O 100392800 DBPQDRPGWNZYPS-NTSWFWBYSA-N 290.297 -1.568 0 1 CAAF O=C(O[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@H]1O)c1ccccc1 257531259 RIDPBVGJGNVNFX-XPORZQOISA-N 284.264 -1.357 0 1 CAAF endogenous,in-man Nc1ccn([C@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 24253 GAKJJSAXUFZQTL-GVYWOMJSSA-N 259.287 -1.846 0 1 CAAF CN(C)[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 5317833 CNRXXRJDMFDIEY-IQEPQDSISA-N 294.315 -1.411 0 1 CAAF N=C(N)N[C@@H]1C(O)[C@@H](NC(=N)N)[C@@H](O)C(O)[C@@H]1O 11525494 MSXMXWJPFIDEMT-TVTJJIOPSA-N 262.270 -4.853 0 1 CAAF Nc1nc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F 12651200 STRZQWQNZQMHQR-NRFSWKIWSA-N 261.209 -2.424 0 1 CAAF Nc1nc2c(ncn2CO[C@H](CO)[C@@H](O)CF)c(=O)[nH]1 27743413 YAWOFNGSOXUNHN-NTSWFWBYSA-N 287.251 -1.633 0 1 CAAF OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H]2NC[C@H](O)[C@@H]2O)[C@@H]1O 254005113 UBZKRZZOBAAKDP-IPCSHFRCSA-N 295.288 -4.912 0 1 CAAF