smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(C[C@@H]1C(=O)NCCN1CCc1ccccc1)NC(CO)CO 72158156 NKLZHWZNLHLPAD-OAHLLOKOSA-N 335.404 -1.111 0 50 EAAA CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)CC1 225927249 GUXQSXRUBRLQFO-DBIOUOCHSA-N 332.378 -1.032 0 50 EAAA C=CC(=O)N1CC(O)(CNC(=O)c2cc3n(n2)C[C@@H](C)NC3=O)C1 1875389696 YSRDXFGFVVVZEM-SECBINFHSA-N 333.348 -1.496 0 50 EAAA Cc1nn(C)cc1S(=O)(=O)N1C[C@@H]2C(=O)NC[C@]2(C(=O)O)C1 216993960 CVINDSAMWXORKJ-PELKAZGASA-N 328.350 -1.450 0 50 EAAA COc1ccc(CCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)cc1OC 247930828 SDKXWEGDZLEIIU-VZAMPYOESA-N 345.392 -1.728 0 50 EAAA Cn1ccnc1[C@]1(CNC(=O)c2cc(C(N)=O)c[nH]2)NC(=O)NC1=O 1775985568 WHXRRHXJMDGHFH-AWEZNQCLSA-N 345.319 -1.688 0 50 EAAA Cn1cc(S(=O)(=O)N2C[C@H]3COC[C@@]3(CO)C2)c(=O)n(C)c1=O 2356158556 OUMOFOAMLRSAPV-ZANVPECISA-N 345.377 -2.287 0 50 EAAA Cc1cc(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n2ncnc2n1 5379402 KCMFHMJZADBZKN-BSJXLVFVSA-N 327.341 -2.695 0 50 EAAA CN1CCO[C@H](C(=O)NCCC2(CNCC(=O)NC(N)=O)CC2)C1 1163940463 LCMHTIYGCRFWAT-NSHDSACASA-N 341.412 -1.612 0 50 EAAA O=C(O)CCN1CCN(C(=O)NCC(=O)O)[C@H]2CS(=O)(=O)C[C@H]21 91587429 WCZFIVQBQLEIJY-BDAKNGLRSA-N 349.365 -1.962 0 50 EAAA CC(=O)N[C@@H](CO)C(=O)N1CCc2c(ncnc2N2CCOCC2)C1 71762069 HNMREWCWTFOELL-AWEZNQCLSA-N 349.391 -1.305 0 50 EAAA CCC(CO)(CO)C(=O)N1CCN(Cc2cnn(C)c2)C[C@@H](O)C1 97532743 MMSUDXJTSSYQJR-CQSZACIVSA-N 340.424 -1.194 0 50 EAAA Cc1nccn1CC(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1 1615733583 JOXKVWSMEMYMPQ-NEPJUHHUSA-N 330.410 -1.098 0 50 EAAA CN1C[C@H](NC(=O)c2cn(CCN3CCNCC3)nn2)C[C@H]1CO 77536686 YOPPKQMXWFUSQY-OLZOCXBDSA-N 337.428 -2.022 0 50 EAAA CN1C[C@@H]2CNC[C@]2(C(=O)NCCS(=O)(=O)N2CCCC2)C1 210394980 WBOGNMIZIKJAMR-JSGCOSHPSA-N 330.454 -1.321 0 50 EAAA C=CC(=O)N(C)CC(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 859441270 LGNTUNKQFGXVSV-CYBMUJFWSA-N 338.408 -1.320 0 50 EAAA O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1F 3871118 HFEKDTCAMMOLQP-ACZMJKKPSA-N 326.173 -1.567 0 50 EAAA O=C(CO)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O 247362640 FDJKUWYYUZCUJX-IBAKQVERSA-N 325.270 -4.899 0 50 EAAA COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)CN1CCOCC1 20405248 IEIZSHFXFPDFOJ-ONGXEEELSA-N 332.378 -1.065 0 50 EAAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCN(CCn2cncn2)CC1 1857676567 QVNLECFWEJUAAY-UHFFFAOYSA-N 343.355 -1.565 0 50 EAAA CCC(=O)C(=O)N1CCN(C(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77440683 JISKLTGYFSXCJG-VHSXEESVSA-N 331.394 -1.043 0 50 EAAA C[C@@H]1C(=O)N(C)S(=O)(=O)N1Cc1nnc(N2CCOCC2)o1 2325816235 JNLJEWOOZBPBIG-MRVPVSSYSA-N 331.354 -1.187 0 50 EAAA CC(C)NC(=O)N1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 82166922 JJZCPNHQJBFLGV-NEPJUHHUSA-N 346.453 -1.024 0 50 EAAA OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253615224 QIGJYVCQYDKYDW-NGLWWLLJSA-N 342.297 -5.397 0 50 EAAA COc1nc(C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)nn1C 1940198049 JRWORKOATKZYNW-DTWKUNHWSA-N 347.397 -1.540 0 50 EAAA O=C1CN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)Cc3cc[nH]n3)C2)CCN1 2100482925 GOLNCMWLZBWQMQ-MVWJERBFSA-N 335.364 -1.834 0 50 EAAA Cc1cc(C(=O)N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc(N)n1 1529196595 CDHSUUJTDPGKJS-ONGXEEELSA-N 343.409 -1.308 0 50 EAAA CCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O 245254824 CHLXQBZFVSOSDK-NILXSIRISA-N 344.408 -2.635 0 50 EAAA COC(=O)CN(CC(=O)OC)C(=O)CN1C(=O)C(=O)N(C)C1=O 265075013 UJRHHYFGTTWIED-UHFFFAOYSA-N 329.265 -2.418 0 50 EAAA Cc1nnc2n1C[C@@H](CN(C)C)N(C(=O)CN1CCOCC1=O)C2 685943515 XSZZHBZYDDHZGQ-GFCCVEGCSA-N 336.396 -1.282 0 50 EAAA Nc1ncccc1CN1CCN(C(=O)Cn2cnnc2)C[C@H](O)C1 97784915 RJLKEFWKJYEECR-CYBMUJFWSA-N 331.380 -1.039 0 50 EAAA CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@H]1O 1857793011 HTNPEHXGEKVIHG-APHKKCJPSA-N 329.309 -1.137 0 50 EAAA O=C(NCc1c[nH]c(=O)[nH]c1=O)[C@H](c1ccccc1)n1cnnn1 221237780 BJHXLORQCUFWJG-NSHDSACASA-N 327.304 -1.045 0 50 EAAA CCN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1 77541970 XXBKOIMLIMFWEK-SNVBAGLBSA-N 329.378 -1.348 0 50 EAAA O=P(O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O 100016181 PUVHMWJJTITUGO-FICORBCRSA-N 340.114 -3.601 0 50 EAAA endogenous,in-man O=C1CN(CC(=O)N2CC[C@]3(CCCN(CCO)C3=O)C2)C(=O)N1 91468703 SITSRFISVCYNHP-OAHLLOKOSA-N 338.364 -1.628 0 50 EAAA NC(=O)C12CC(CN1C(=O)[C@@H]1CC[C@H](C(=O)N3CCOCC3)O1)C2 888100587 NDIVYYCFFSCYHS-QNGPIJNLSA-N 337.376 -1.131 0 50 EAAA NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2c1=O 43195464 SPBWHPXCWJLQRU-FITJORAGSA-N 337.292 -2.916 0 50 EAAA in-vivo CN(C)CC(=O)N1CCN(C(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 82106985 GFFDHBBHDJGMRJ-MNOVXSKESA-N 332.426 -1.461 0 50 EAAA Cc1n[nH]c(C)c1[C@@H](NC(=O)c1cc(=O)n(C)c(=O)n1C)C(=O)O 95530238 LCRNBCMPUYWFEI-LLVKDONJSA-N 335.320 -1.020 0 50 EAAA CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O 216218480 IJIGIXPOPAELGH-KVEIKIFDSA-N 327.355 -3.255 0 50 EAAA COC[C@H](OC)C(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)[C@@H](C)OC)CO[C@H]12 2325865411 BDVILTSJQUBGAW-JIMTYQMOSA-N 346.380 -1.550 0 50 EAAA COc1ccc(C(=O)N2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)cc1 14540409 NRMDRANDYLPTED-QWHCGFSZSA-N 333.344 -1.161 0 50 EAAA Nc1nc(N2CCOCC2)cc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)n1 72432315 QLARYULSTYEWFI-BJOHPYRUSA-N 348.363 -1.468 0 50 EAAA N=C(N)N(O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 140484805 JHROILRGMGNIOT-KQYNXXCUSA-N 325.285 -2.473 0 50 EAAA COC(=O)[C@H]1O[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524338 CLHFNXQWJBTGBL-IIEKFROSSA-N 334.277 -1.328 0 50 EAAA CN1CCCN(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)CC1 223824809 CIOMYSMHYJKBPQ-OLZOCXBDSA-N 329.397 -1.001 0 50 EAAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3c[nH]c(=O)cn3)C[C@H]2CO1 1857719728 UBPIRENCKJYFAK-SRVKXCTJSA-N 349.391 -1.180 0 50 EAAA Cn1c(O)ncc(CC(=O)N2CC[C@@H]3OCc4cnnn4[C@@H]3C2)c1=O 1076097244 GFSPISDOPCZGGA-NEPJUHHUSA-N 346.347 -1.008 0 50 EAAA CN(C)S(=O)(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1 77524100 LKFJTXUAEYFAKH-LBPRGKRZSA-N 345.425 -1.228 0 50 EAAA CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CCn1cnnn1)C2 91425368 JBEYPYWQWCCTLM-NWDGAFQWSA-N 349.395 -1.399 0 50 EAAA CCN(C)C[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@@H]1CO 91876502 PNYWXOMENFSUOM-VXGBXAGGSA-N 338.408 -1.284 0 50 EAAA OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253532685 JCQLYHFGKNRPGE-ALLVIDPCSA-N 342.297 -5.396 0 50 EAAA in-vitro COCC(=O)N1CCN(Cc2ncon2)[C@H]2CS(=O)(=O)C[C@H]21 95504716 AZYQQPPTWSDIEV-VHSXEESVSA-N 330.366 -1.474 0 50 EAAA CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 32917489 PNUVYRXYVAFPPG-UHFFFAOYSA-N 341.345 -1.058 0 50 EAAA OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 5225520 VQHSOMBJVWLPSR-JVCRWLNRSA-N 344.313 -5.761 0 50 EAAA world CN1CCN(C(=O)c2cn[nH]n2)C[C@@]12CCC(=O)N(CCO)CC2 91390704 FGNDBKNVHIATPK-HNNXBMFYSA-N 336.396 -1.064 0 50 EAAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CS(=O)(=O)N(C)C)C2 952848707 SEUXRIKSMZLYGV-MFKMUULPSA-N 333.410 -1.511 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2coc(CN)n2)C[C@H]1O 1529099545 BFOYWAFWVGGIRS-WCBMZHEXSA-N 332.382 -1.542 0 50 EAAA Cn1ccnc1C(=O)N[C@H]1C[C@H](C(=O)N2CCCNC(=O)C2)C[C@@H]1O 2100483863 UPVBKAALWGDFDI-SRVKXCTJSA-N 349.391 -1.362 0 50 EAAA CN(C)[C@@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@@H]1n1ccnn1 862496599 ADKJMINTMRUWLW-OLZOCXBDSA-N 333.396 -1.337 0 50 EAAA CN(C)C(=O)CN1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565514150 SOMSVIJXPCQFNQ-NEPJUHHUSA-N 339.421 -1.148 0 50 EAAA CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O 169677917 RNZZLJJRTGHUGN-YJPORDMESA-N 330.381 -3.025 0 50 EAAA biogenic CN(C)S(=O)(=O)C[C@@H]1CN(Cc2nc(C(N)=O)no2)C[C@H]1O 1704348751 BOZHNNJOJJYXPC-JGVFFNPUSA-N 333.370 -2.147 0 50 EAAA Cc1nc(=O)n(C2CCN(C[C@H](O)CCCS(N)(=O)=O)CC2)[nH]1 1875346356 AVFUALNCLPNXBR-GFCCVEGCSA-N 347.441 -1.054 0 50 EAAA OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13545008 SERLAGPUMNYUCK-YJOKQAJESA-N 344.313 -5.761 0 50 EAAA in-man CN1CCN(C(=O)CCCS(N)(=O)=O)C[C@]12CCNC(=O)CC2 91914912 PVLQKEZKCSNGQG-AWEZNQCLSA-N 346.453 -1.132 0 50 EAAA Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)S2)cc1 239296793 DIXHZOQDZWHDET-KSFQGOMNSA-N 328.390 -1.245 0 50 EAAA C=CCN1C[C@]2(C(=O)O)CN(C(=O)Cn3cccnc3=O)C[C@@H]2C1=O 215433023 GPKZMSNPFQHHQR-BZNIZROVSA-N 346.343 -1.199 0 50 EAAA Cc1nonc1CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(C)(=O)=O 220235298 DHAJBYVBRUEXKT-UYZPKGHCSA-N 330.366 -1.258 0 50 EAAA C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cc(=O)n(C)c(=O)n1C)C2 221342903 UFSGQIVNIOFJCR-VIFPVBQESA-N 333.348 -1.010 0 50 EAAA O=C(N1CCC[C@H](c2cc(N3CCNCC3)n[nH]2)C1)C1(O)CNC1 663016151 ANPPJVGPULNOAU-LBPRGKRZSA-N 334.424 -1.140 0 50 EAAA OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4217475 CZMRCDWAGMRECN-UGDNZRGBSA-N 342.297 -5.396 0 50 EAAA endogenous,fda Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@@H]2O)c(=O)[nH]1 88465990 ZOOGRGPOEVQQDX-FTWQFJAYSA-N 345.208 -1.524 0 50 EAAA biogenic,in-vitro CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CC(N2CC[C@@H](O)C2)C1 666096870 ZKJQGTXZNWYZBG-WOPDTQHZSA-N 333.410 -1.741 0 50 EAAA O=C(O)CN1CCN(C(=O)N2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21 219646988 NEVJYDCSGWFOET-MNOVXSKESA-N 347.393 -1.694 0 50 EAAA CC(=O)N[C@@H]1[C@H](NC(=O)C[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O 222781333 YTTRPBWEMMPYSW-KKDDPANDSA-N 335.313 -4.152 0 50 EAAA O=S(=O)(c1cc[nH]n1)N1CCN(C[C@@H](O)Cn2cccn2)CC1 283889923 FFOODMYVBXVOCG-GFCCVEGCSA-N 340.409 -1.026 0 50 EAAA Nc1cncc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1 1857680026 FFJQECPAXWVUQA-UHFFFAOYSA-N 328.398 -1.242 0 50 EAAA COc1cc(=O)n2c(c1C(=O)N1CCOC[C@H](O)C1)CCNCC2 77470464 NHGOPNKMNYQHLI-LLVKDONJSA-N 337.376 -1.164 0 50 EAAA C[C@@H]1CN(C(=O)CN2C[C@H](N(C)CC(=O)O)[C@H](O)C2)C[C@@H](C)O1 328605857 PNTMGOBUHSEAEH-FVCCEPFGSA-N 329.397 -1.316 0 50 EAAA COC(=O)[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34468510 CLHFNXQWJBTGBL-HKLXJQGRSA-N 334.277 -1.328 0 50 EAAA in-vitro CNc1nc(C)cc(N2CCN(C(=O)Cc3nnn[nH]3)C[C@@H](O)C2)n1 97259367 CYNNYEUFWRHQAB-JTQLQIEISA-N 347.383 -1.408 0 50 EAAA O=C(NCc1c[nH]c(=O)[nH]c1=O)[C@@H](c1ccccc1)n1cnnn1 221237836 BJHXLORQCUFWJG-LLVKDONJSA-N 327.304 -1.045 0 50 EAAA O=C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)CCN1 2100478105 RRJDPZJYJYSCMS-MVWJERBFSA-N 335.364 -1.373 0 50 EAAA O=S1(=O)C[C@H]2NCCN(c3ccnc(N4CCOCC4)n3)[C@H]2C1 213168257 MEYZFTPOTCXQJO-NEPJUHHUSA-N 339.421 -1.112 0 50 EAAA COc1c[nH]c(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1=O 604418568 WTTWPRWGMOAGEP-UHFFFAOYSA-N 344.393 -1.052 0 50 EAAA O=C(N1CCc2nnc(N3CCCOCC3)cc2C1)C1(O)CNC1 952890691 GLCPRBSXQLQTOR-UHFFFAOYSA-N 333.392 -1.078 0 50 EAAA OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 4095761 GUBGYTABKSRVRQ-DCSYEGIMSA-N 342.297 -5.397 0 50 EAAA endogenous,world OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 4096704 DLRVVLDZNNYCBX-CQHUIXDMSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man O=C(C[C@H]1COCCN1C(=O)CN1C(=O)CNC1=O)N1CC=CC1 72409568 RAVJUYFEHKNQDV-NSHDSACASA-N 336.348 -1.446 0 50 EAAA CN(C)C(=O)[C@@H]1CN(C(=O)NCCc2nnc(N)s2)CCO1 584903196 WFUSIKXBXIOOMS-QMMMGPOBSA-N 328.398 -0.839 0 50 EAAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2n(n1)CCN(C)C2=O 1857672627 UYUOCGTUQUFDQI-JTQLQIEISA-N 349.347 -1.528 0 50 EAAA CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O 4534002 GMSXMADYKTYBCP-IQJOONFLSA-N 330.385 -1.286 0 50 EAAA COCc1cc(CNC(=O)c2cn(CCN3CCNCC3)nn2)n[nH]1 77406986 LNHDZIXIDNNGGB-UHFFFAOYSA-N 348.411 -1.017 0 50 EAAA CN1CCN(C(=O)CN2CC(=O)NC2=O)C[C@@]12CCNC(=O)CC2 91586800 LIQDVCPZEVUHGU-OAHLLOKOSA-N 337.380 -1.649 0 50 EAAA CN1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)(C)C1 270897800 IWEOYSLHHOSOGG-UHFFFAOYSA-N 348.407 -1.014 0 50 EAAA O=C(N=c1ccn(CCN2CCOCC2)[nH]1)[C@]12CNC[C@H]1COC2 653119870 ZLOJSVCHJSCUGW-BBRMVZONSA-N 335.408 -1.188 0 50 EAAA COc1cc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc(N)n1 1615735998 JIKQOQOIJWAWBN-BDAKNGLRSA-N 331.398 -1.244 0 50 EAAA NC(=O)CN1CCC[C@H](C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)C1 952968220 BOEWLJFBXPIIKZ-TUAOUCFPSA-N 343.380 -1.441 0 50 EAAA CC(C)N1CC[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O 265133043 NOXFBXRZOLLTDI-VIFPVBQESA-N 344.393 -1.628 0 50 EAAA CC(C)(NC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)C(N)=O 1362133125 KLVDLQJDJHVGJY-DTWKUNHWSA-N 331.394 -1.598 0 50 EAAA N=C(N)NCCC[C@@H](N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O 3922527 IYMAXBFPHPZYIK-RNFRBKRXSA-N 346.344 -3.263 0 50 EAAA biogenic O=c1nc[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 25757703 DMJWGQPYNRPLGA-WDHZHIADSA-N 330.193 -1.106 0 50 EAAA biogenic COCCn1cncc1CN1CCN(C(=O)CO)C[C@H](C(=O)O)C1 219642346 ADRNAZQMVXOFQM-GFCCVEGCSA-N 340.380 -1.133 0 50 EAAA OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O 253497446 SERLAGPUMNYUCK-WGGHOYLNSA-N 344.313 -5.761 0 50 EAAA endogenous,in-man COc1cccc(C(=O)N2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)c1 14742863 NLZSXCUDTGRISX-QWHCGFSZSA-N 333.344 -1.161 0 50 EAAA CCOCCN1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 248059510 YTKMXWIGONZYMW-OLZOCXBDSA-N 333.454 -1.106 0 50 EAAA C[C@@H]1CN(C)C(=O)CN1C(=O)C(=O)N1CCN([C@@H]2CCNC2)CC1 817973743 VVTPGBFSYKLNGY-CHWSQXEVSA-N 337.424 -1.818 0 50 EAAA NC(=O)c1cncc(N2CCN(C(=O)c3cc(O)no3)C[C@@H](O)C2)n1 97744969 VJMWDTRMTBOPFT-QMMMGPOBSA-N 348.319 -1.408 0 50 EAAA COC(=O)CNc1nn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)nc1O 253614357 ZIULUDYMNACLRH-GAWUUDPSSA-N 348.337 -2.090 0 50 EAAA CS(=O)(=O)NCC(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 92028241 YJCJTMMNHGZOGN-CHWSQXEVSA-N 349.453 -1.675 0 50 EAAA Cc1nc(CN2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(C(=O)O)C2)n(C)n1 1073261699 NMPWDXSJIQQIRC-GWCFXTLKSA-N 343.409 -1.098 0 50 EAAA Cn1nnnc1[C@@H]1CN(C(=O)CN2C(=O)NC(C)(C)C2=O)CCO1 2100539483 KGDBJTZDWAGACS-QMMMGPOBSA-N 337.340 -1.560 0 50 EAAA Cc1nc(=O)c2c([nH]1)CCN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)CC2 216393900 DGQRSYWXUYEKQF-UHFFFAOYSA-N 345.359 -1.365 0 50 EAAA O=C(CN1CCOCC1=O)NS(=O)(=O)c1cnn2c1OCCC2 408177094 LJGUNRVMEUTEPN-UHFFFAOYSA-N 344.349 -1.671 0 50 EAAA CO[C@@H]1COCC[C@H]1NC(=O)c1cn(CCN2CCNCC2)nn1 219603331 NINFKRNYNSYDCN-TZMCWYRMSA-N 338.412 -1.283 0 50 EAAA Cc1nonc1CC(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529172996 KMVZQYXHYOZPQL-GXSJLCMTSA-N 332.382 -1.369 0 50 EAAA NCCn1cc(C(=O)NCCN2CCN(c3ncccn3)CC2)nn1 77489349 VIKFMDXYHZVHHT-UHFFFAOYSA-N 345.411 -1.421 0 50 EAAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 254297287 MWTICEOAAHFYLT-XLWJZTARSA-N 325.317 -1.178 0 50 EAAA CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCN2CCOCC2)C1 32497796 FRTWKOLYVFIGCZ-ZDUSSCGKSA-N 348.469 -1.047 0 50 EAAA CCOCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCNC(=O)C2)[C@H]3C1=O 77438573 KUAMHCQUGNNZBZ-MJFSBKNWSA-N 349.387 -1.237 0 50 EAAA CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 408140192 QQRNZRHVNGEZIV-NXEZZACHSA-N 341.455 -1.290 0 50 EAAA CNS(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1 1857800109 WXUFFAFRHYJFBC-UHFFFAOYSA-N 342.333 -1.163 0 50 EAAA CNS(=O)(=O)NCC(=O)N1CCOC[C@@H]1c1c(C)n[nH]c1C 952887584 SWMRWSSPWCWMPB-SNVBAGLBSA-N 331.398 -1.020 0 50 EAAA O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1F)NC(CO)CO 72149103 FRVOYXALKPPGDZ-AWEZNQCLSA-N 339.367 -1.014 0 50 EAAA C[C@@H]1CN(C)C(=O)CN1C(=O)C(=O)N1CCN([C@H]2CCNC2)CC1 817973744 VVTPGBFSYKLNGY-OLZOCXBDSA-N 337.424 -1.818 0 50 EAAA O=C(CO)N1CCN(Cc2ccncc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72440322 PFCOEXDLOVPZCR-OLZOCXBDSA-N 325.390 -1.116 0 50 EAAA Cc1n[nH]nc1C(=O)N1CCN(c2cncc(C(N)=O)n2)C[C@H](O)C1 97117637 JEBKCDGZTVBQQA-VIFPVBQESA-N 346.351 -1.675 0 50 EAAA Cn1ncc(N2CC[C@H](CNC(=O)CS(C)(=O)=O)C2)cc1=O 77566396 WVEZQIQDMZEBQY-SNVBAGLBSA-N 328.394 -1.233 0 50 EAAA COCC(=O)N1CCN(C)C[C@@H]1C(=O)NCCc1noc(CO)n1 222539615 KJCQZRZCRMKBHE-SNVBAGLBSA-N 341.368 -1.990 0 50 EAAA CC[C@]1(C2CCN(C(=O)CNS(C)(=O)=O)CC2)NC(=O)NC1=O 67770396 SOSOEJQTWHTBJN-CYBMUJFWSA-N 346.409 -1.238 0 50 EAAA COCCn1c(N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 4957417 RWLORILKIABIJK-UHFFFAOYSA-N 336.396 -1.168 0 50 EAAA OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 13512564 HIWPGCMGAMJNRG-LBGGPIGOSA-N 342.297 -5.397 0 50 EAAA in-vitro Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@H](C)NS(C)(=O)=O)CC2 65399309 POPVPVUCOWUNTI-VIFPVBQESA-N 342.421 -1.046 0 50 EAAA OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 575127214 DLRVVLDZNNYCBX-GFVAERMHSA-N 342.297 -5.397 0 50 EAAA Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 13527603 LTFMZDNNPPEQNG-JKUQZMGJSA-N 347.224 -1.541 0 50 EAAA biogenic NC(=O)c1cccnc1N1CCN(C[C@]2(O)CNCCOC2)CC1 77419323 ZEMFCDVJANKSOI-MRXNPFEDSA-N 335.408 -1.347 0 50 EAAA C=CC(=O)OC[C@@H](O)COC[C@H](O)COC[C@@H](O)COC(=O)C=C 257355216 PSSYEWWHQGPWGA-XYYAHUGASA-N 348.348 -1.439 0 50 EAAA O=C(NCCS(=O)(=O)N1CCOCC1)[C@H]1CCc2ncnn2C1 1857720463 VUCWYYSKMXXHPZ-NSHDSACASA-N 343.409 -1.381 0 50 EAAA OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095531 HDTRYLNUVZCQOY-LIZSDCNHSA-N 342.297 -5.397 0 50 EAAA endogenous,investigational CCS(=O)(=O)NCC(=O)N1CCC[C@H]1CS(=O)(=O)NC 330489926 MXKGQJSQSUUFKY-VIFPVBQESA-N 327.428 -1.534 0 50 EAAA CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)O)CC1 11693951 ZCTOKPKTAVWKSW-UHFFFAOYSA-N 336.352 -1.350 0 50 EAAA OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 16051576 GUBGYTABKSRVRQ-WWZHPTPQSA-N 342.297 -5.397 0 50 EAAA in-vivo OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095490 GUBGYTABKSRVRQ-ASMJPISFSA-N 342.297 -5.397 0 50 EAAA endogenous,investigational CNS(=O)(=O)CCNC(=O)c1cc(S(N)(=O)=O)ccc1F 91656777 AXSYBAMUAOFGAK-UHFFFAOYSA-N 339.370 -1.248 0 50 EAAA CC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 20026464 DCDBGFUIXWWYIQ-UHFFFAOYSA-N 335.364 -1.145 0 50 EAAA CS(=O)(=O)NCC(=O)N1CCC2(CC1)[C@@H](OCCO)C[C@H]2O 91859255 DRGVTHOVIJSEOD-MNOVXSKESA-N 336.410 -1.714 0 50 EAAA COC(=O)[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 110347632 CLHFNXQWJBTGBL-ZZBQETCWSA-N 334.277 -1.328 0 50 EAAA in-vitro Cn1c(O)ncc(CC(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)c1=O 299791927 GFSPISDOPCZGGA-NWDGAFQWSA-N 346.347 -1.008 0 50 EAAA CC(C)(NC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)C(N)=O 1362133132 KLVDLQJDJHVGJY-RKDXNWHRSA-N 331.394 -1.598 0 50 EAAA NCCN1C(=O)CC[C@@H]2CN(C(=O)Cn3nc(O)ccc3=O)CC[C@@H]21 1565515030 RVHJSHULRQKYJR-NEPJUHHUSA-N 349.391 -1.253 0 50 EAAA Cn1ccnc1[C@@]1(CNC(=O)c2cc(C(N)=O)co2)NC(=O)NC1=O 1616035123 MCICWOHMHIRKJL-CQSZACIVSA-N 346.303 -1.423 0 50 EAAA CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@H](O)[C@H](NC)[C@@H]1O 245256946 UNFWWIHTNXNPBV-FXKFCKPJSA-N 332.353 -2.926 0 50 EAAA biogenic OC[C@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1857776274 DLRVVLDZNNYCBX-RIPILTRLSA-N 342.297 -5.397 0 50 EAAA COCC(=O)N[C@@H](C)C(=O)N[C@H]1CCN(c2ccc3nncn3n2)C1 1875268666 LVDZCQLECLWJOU-QWRGUYRKSA-N 347.379 -1.030 0 50 EAAA Cc1nn(C)cc1S(=O)(=O)N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1 72476762 CVINDSAMWXORKJ-QPUJVOFHSA-N 328.350 -1.450 0 50 EAAA CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)CC1 138787534 GUXQSXRUBRLQFO-CHWFTXMASA-N 332.378 -1.032 0 50 EAAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(O)nn2)n(C)c1=O 253429407 HBSFKZNDVPRANS-UHFFFAOYSA-N 331.292 -1.432 0 50 EAAA OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4261772 GUBGYTABKSRVRQ-CSUMANMKSA-N 342.297 -5.397 0 50 EAAA OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 4262249 VQHSOMBJVWLPSR-WUJBLJFYSA-N 344.313 -5.761 0 50 EAAA endogenous,in-man C[C@@H](CNC(=O)CCc1nc[nH]n1)CNC(=O)Cn1cccnc1=O 1875337531 XEKYMLGUEKHVSR-NSHDSACASA-N 347.379 -1.137 0 50 EAAA Cn1cc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)O)C2)c(=O)n(C)c1=O 274920912 AUZGSRSELYNGNP-SFYZADRCSA-N 329.334 -1.608 0 50 EAAA CCCn1[nH]cc/c1=N\C(=O)CN1C[C@H](N(C)CC(=O)O)[C@H](O)C1 328604647 KOHULPAMDVGCRR-SZRQPXOOSA-N 339.396 -1.285 0 50 EAAA CC(=O)N1CCC[C@@H]1C(=O)NCCN(CC(=O)NC(N)=O)C1CC1 1481199330 DHTQOMNWEMPGHX-GFCCVEGCSA-N 339.396 -1.227 0 50 EAAA Cn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@@]3(CO)C2)c(=O)n(C)c1=O 1772711821 XLKWWOHFHLDQLO-ZANVPECISA-N 344.393 -2.714 0 50 EAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O 12958381 LNQVTSROQXJCDD-GAWUUDPSSA-N 347.224 -1.863 0 50 EAAA biogenic,in-vitro CN1CCN(S(=O)(=O)N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)CC1 65403991 LEXHCFVWDKESAA-NSHDSACASA-N 345.425 -2.537 0 50 EAAA CN(C)S(=O)(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 77524095 LKFJTXUAEYFAKH-GFCCVEGCSA-N 345.425 -1.228 0 50 EAAA OCC1=CC[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 28536442 FCHJZJFIDNMNBS-CLBXSRGTSA-N 330.333 -1.772 0 50 EAAA biogenic CCCn1[nH]cc/c1=N\C(=O)CN1C[C@@H](O)[C@H](N(C)CC(=O)O)C1 328604646 KOHULPAMDVGCRR-NPXASJNBSA-N 339.396 -1.285 0 50 EAAA O=C1NC(=O)N2CCN(c3ncnc4c3ncn4C(CO)CO)C[C@H]12 2325759789 MGMFSDXPIQESDH-SECBINFHSA-N 347.335 -1.908 0 50 EAAA N=c1nc2ccc(C(=O)Nc3c[nH]nc3C(=O)NCC(N)=O)cn2[nH]1 2325840642 JTIBWSHTAZIFRK-UHFFFAOYSA-N 343.307 -1.668 0 50 EAAA Cc1nc[nH]c1CN1CCN(S(C)(=O)=O)[C@@H]2CS(=O)(=O)C[C@@H]21 72470547 NYFITXZFZAOBHV-NWDGAFQWSA-N 348.450 -1.039 0 50 EAAA Cn1c(CNC(=O)CNC(=O)c2ccc(O)cc2)cc(=O)n(C)c1=O 1875264492 SMSOHMNXPSFSEK-UHFFFAOYSA-N 346.343 -1.164 0 50 EAAA OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O 575127215 DLRVVLDZNNYCBX-LCUUNFRZSA-N 342.297 -5.397 0 50 EAAA COCCO[C@H]1CCCN(C(=O)C(=O)N2CCNC[C@H](O)C2)C1 2325774512 RKYGHBUTFQFRMR-STQMWFEESA-N 329.397 -1.567 0 50 EAAA Cc1ccn(CC(=O)N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1616126175 IWPXECOSFHXTQA-NEPJUHHUSA-N 330.410 -1.098 0 50 EAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OP(=O)(O)O)[C@@H]1O 79090744 LNQVTSROQXJCDD-XJCFNFQFSA-N 347.224 -1.863 0 50 EAAA in-vitro CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1coc(CN)n1 1704343038 IFEQNUKKTRZSMH-DTWKUNHWSA-N 332.382 -1.231 0 50 EAAA OCC(CO)n1cnc2c(N3CCn4c(O)nnc4C3)ncnc21 1875269279 SGAWGLJCIOYLHN-UHFFFAOYSA-N 332.324 -1.331 0 50 EAAA OC1CN(c2nc(NCCc3nn[nH]n3)cc([C@@H]3CCOC3)n2)C1 426590002 PTVRSELERPLIGU-SECBINFHSA-N 332.368 -0.671 0 50 EAAA CCN1C(=O)N[C@H]2[C@@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O 1147588 RWNQMQXDZAZTAS-SFYZADRCSA-N 326.400 -1.780 0 50 EAAA COc1cc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)nc(OC)n1 65435923 VKADNSVYMAXYAG-APPZFPTMSA-N 335.320 -1.677 0 50 EAAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N[C@@H]1COCC[C@@H]1OCCO 219415201 FKLCDMQYHRHNAA-MNOVXSKESA-N 327.337 -1.803 0 50 EAAA COCCNC(=O)N1CCN(Cc2cn[nH]n2)C[C@@H](C(=O)O)C1 97729477 DESXSCCBXDTZFM-SNVBAGLBSA-N 326.357 -1.021 0 50 EAAA CCN1C(=O)N[C@@H]2[C@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O 4110948 RWNQMQXDZAZTAS-JGVFFNPUSA-N 326.400 -1.780 0 50 EAAA O=C(O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95914296 MVFYXXNAFZRZAM-RGCYKPLRSA-N 330.289 -1.802 0 50 EAAA biogenic,in-vitro COCCN1CCCN(CC(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O 373739923 COKNWGUFAKNRIZ-CYBMUJFWSA-N 340.424 -1.109 0 50 EAAA CN1CCN(C(=O)c2cn[nH]n2)C[C@]12CCC(=O)N(CCO)CC2 91390705 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339.352 -1.378 0 50 EAAA O=C(NCCS(=O)(=O)N1CCCC1)[C@@H]1CN2CCCN1CC2 888865446 RRFSNMSJIISXJF-ZDUSSCGKSA-N 330.454 -1.082 0 50 EAAA Cc1nccn1CC(=O)N[C@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 1857532680 DGLQFRSGJBXVAP-LBPRGKRZSA-N 346.391 -1.016 0 50 EAAA C[C@H](NC(=O)C(=O)NCCN1CCCS1(=O)=O)c1cn(C)nn1 2325820432 VTTZAYNXNYLFEZ-VIFPVBQESA-N 344.397 -1.856 0 50 EAAA CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO 3918138 ARAIBEBZBOPLMB-UFGQHTETSA-N 332.313 -3.576 0 50 EAAA fda CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H]2CN3CCCN2CC3)C1 408028481 DVMQISNQEBTCNG-QWHCGFSZSA-N 330.454 -1.084 0 50 EAAA CN(C[C@H](O)CNS(=O)(=O)O)C[C@@H](O)CN1CCOCC1 828589454 GIMCOFJSJAEUJQ-GHMZBOCLSA-N 327.403 -2.635 0 50 EAAA CCOCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCNC(=O)C2)[C@H]3C1=O 77438574 KUAMHCQUGNNZBZ-SYEQVDHESA-N 349.387 -1.237 0 50 EAAA CCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2=O 19319939 WQUOQNOTWALCDH-ULOMOPDLSA-N 328.409 -1.606 0 50 EAAA biogenic O=C(O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O 104530249 GBPJQBDDYXDSNH-UHFFFAOYSA-N 328.321 -1.074 0 50 EAAA O=C(NCCS(=O)(=O)N1CCOCC1)[C@@H]1CCc2ncnn2C1 1857720462 VUCWYYSKMXXHPZ-LLVKDONJSA-N 343.409 -1.381 0 50 EAAA O=C(O)[C@@H]1CN(C(=O)CCc2cn[nH]c2)CCN(C(CO)CO)C1 97757810 VYUNRYRDLKVOPL-LBPRGKRZSA-N 340.380 -1.460 0 50 EAAA COCC(=O)N1CCN(C)C[C@H]1C(=O)NCCc1noc(CO)n1 230582741 KJCQZRZCRMKBHE-JTQLQIEISA-N 341.368 -1.990 0 50 EAAA COc1ccc(C(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cc1 14748486 NRMDRANDYLPTED-CHWSQXEVSA-N 333.344 -1.161 0 50 EAAA NS(=O)(=O)c1ccc(NC(=O)CN2CC(=O)NC(=O)C2)cc1 55439839 YPXSBGNMMLOTIF-UHFFFAOYSA-N 326.334 -1.769 0 50 EAAA O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O 16969369 GRSZFWQUAKGDAV-CMEPRQAFSA-N 348.208 -2.152 0 50 EAAA biogenic,in-vitro Cn1nnc(C(=O)N2CCC[C@@H]2CNC(=O)[C@]2(C)CNC(=O)C2)c1N 1875406356 BUJSVANQTCRBBE-PSLIRLAXSA-N 349.395 -1.356 0 50 EAAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)COc1ccc(-n2cnnn2)cc1 67786236 KYLUBOKLSAUENZ-MFKMUULPSA-N 345.363 -1.285 0 50 EAAA Nc1ncccc1CN1CCN(C(=O)Cn2nnnc2N)C[C@H](O)C1 97570802 YSPNZMUIAQAEDI-LLVKDONJSA-N 347.383 -2.062 0 50 EAAA C[C@H]1C(=O)N(C)S(=O)(=O)N1Cc1nnc(N2CCOCC2)o1 2325816236 JNLJEWOOZBPBIG-QMMMGPOBSA-N 331.354 -1.187 0 50 EAAA O=C1NCCn2nc(C(=O)N3CC[C@H](O)[C@@]4(CCCNC4=O)C3)cc21 1857687321 QNOMPAVSELUESI-BLLLJJGKSA-N 347.375 -1.270 0 50 EAAA O=C(Cn1cncn1)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](O)C1 97717415 KKFQKHOCLTYVPI-JTQLQIEISA-N 343.351 -1.346 0 50 EAAA CC(=O)N[C@H]1C[C@H](c2nnc(CNCc3nc(C(N)=O)no3)n2C)C1 252536588 IXOQBNJHLKFAQK-KYZUINATSA-N 348.367 -1.031 0 50 EAAA N=C(N)N(O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 257355022 JHROILRGMGNIOT-GAWUUDPSSA-N 325.285 -2.473 0 50 EAAA CN(C)S(=O)(=O)N[C@@H]1CCN(CCc2nccn2C)C[C@H]1O 426470897 SURWBRQNMKYYSD-VXGBXAGGSA-N 331.442 -1.206 0 50 EAAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCN2CCN(C)C(=O)[C@@H]2C1 65432432 FNQDVJZFIVKCFU-NSHDSACASA-N 335.364 -2.101 0 50 EAAA Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCO)n(C)c1=O 20026487 NWNCMKDGSYTYMZ-UHFFFAOYSA-N 337.380 -1.352 0 50 EAAA C[C@H]1CN(C(=O)CN2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)C[C@@H](C)O1 328605861 PNTMGOBUHSEAEH-YVECIDJPSA-N 329.397 -1.316 0 50 EAAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cnc(N2CCOCC2)nc1 1940195719 HWSFITJINNMWOR-FDYHWXHSSA-N 336.348 -1.430 0 50 EAAA COc1ccccc1C(=O)N1CCN2C(=O)[C@H](CO)NC(=O)[C@H]2C1 14751702 BYIXEYBLWAXODY-NWDGAFQWSA-N 333.344 -1.161 0 50 EAAA CCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O 19320313 WQUOQNOTWALCDH-MSFXQPGGSA-N 328.409 -1.606 0 50 EAAA biogenic CC1(C)CN(S(=O)(=O)N2CC[C@@H](S(N)(=O)=O)C2)CCO1 408122857 LNDKAKOGKAEXCD-SECBINFHSA-N 327.428 -1.295 0 50 EAAA OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 253498247 CZMRCDWAGMRECN-PLTSCXIMSA-N 342.297 -5.396 0 50 EAAA endogenous,in-man OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@](O)(CO)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4283915 NBGXQZRRLOGAJF-LVIPNTBNSA-N 342.297 -5.396 0 50 EAAA CN1CCN(c2ncccc2CNC(=O)CNS(C)(=O)=O)CC1 66343243 YYSMVVFPMSXPDQ-UHFFFAOYSA-N 341.437 -1.001 0 50 EAAA NC(=O)c1cn(CCC(=O)N[C@@H]2[C@H]3CCCCN[C@@H]32)c(=O)nc1O 1875347800 XJQBRKKHUFJDTQ-KPXOXKRLSA-N 335.364 -1.305 0 50 EAAA C[C@@H](N)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 585662376 XIHQRUBFTICMDA-USYLQRRISA-N 327.333 -1.153 0 50 EAAA in-vitro COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O 6403328 YWJXCIXBAKGUKZ-WSKMLZEPSA-N 328.273 -1.201 0 50 EAAA biogenic,in-vitro Cn1cnc2c[nH]c(=NC[C@@H]3CN(S(C)(=O)=O)CCO3)nc21 2100534372 FOTUCYDBJRGGKQ-SECBINFHSA-N 326.382 -1.143 0 50 EAAA CN(C[C@H](O)CNS(=O)(=O)O)C[C@@H](O)CN1CCCCC1 22205812 YCKLEKYAPAYKMV-VXGBXAGGSA-N 325.431 -1.482 0 50 EAAA CN1CCN(S(=O)(=O)N2CCN([C@@H](C(=O)O)C3CC3)CC2)CC1 635015698 QUQCSUFZRUKSKZ-CYBMUJFWSA-N 346.453 -1.041 0 50 EAAA CCOCCN1CCN(C(=O)CN(C)C)[C@H]2CS(=O)(=O)C[C@H]21 248040559 VKVYFOXAMAOLMA-OLZOCXBDSA-N 333.454 -1.106 0 50 EAAA Cc1cn(CC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3C)c(=O)nc1O 1875243559 MEKGAJIJEGJDJL-MNOVXSKESA-N 336.348 -1.427 0 50 EAAA Cc1nc[nH]c1CN1CCN(S(C)(=O)=O)[C@H]2CS(=O)(=O)C[C@H]21 247528557 NYFITXZFZAOBHV-NEPJUHHUSA-N 348.450 -1.039 0 50 EAAA CN1CC[C@H]2CN(C(=O)c3cn(CCN4CCNCC4)nn3)C[C@H]21 77427400 KGPFAQZHYDKLMO-DZGCQCFKSA-N 333.440 -1.041 0 50 EAAA OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 169619623 GUBGYTABKSRVRQ-GLIPMORXSA-N 342.297 -5.397 0 50 EAAA biogenic COCC(=O)N1CCN(Cc2nc(C)n[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 95517304 CSGLKENHMCPDQY-WDEREUQCSA-N 343.409 -1.431 0 50 EAAA COC(=O)c1cc2n(n1)CCN(C(=O)[C@H](C)NS(C)(=O)=O)C2 65386992 JDWKMAKUBIBTQB-QMMMGPOBSA-N 330.366 -1.050 0 50 EAAA N=c1nc(N2CCOCC2)nc(C(=O)N2CC3(CCCNC3=O)C2)[nH]1 2325853911 GZLDZRVENBSHLS-UHFFFAOYSA-N 347.379 -1.527 0 50 EAAA Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 12664432 VJUPMOPLUQHMLE-FJFJXFQQSA-N 346.141 -1.218 0 50 EAAA biogenic,in-vitro Nc1cc(C(=O)NC[C@H](O)CO)cc(C(=O)NC[C@@H](O)CO)c1 13811040 XOZGAPXHJKSZCU-TXEJJXNPSA-N 327.337 -2.565 0 50 EAAA 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COc1ccc(CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1OC 5361174 SDKXWEGDZLEIIU-SHUKQUCYSA-N 345.392 -1.728 0 50 EAAA Cn1cnc2c[nH]c(=NC[C@H]3CN(S(C)(=O)=O)CCO3)nc21 2100534373 FOTUCYDBJRGGKQ-VIFPVBQESA-N 326.382 -1.143 0 50 EAAA O=C(CN1CCNC[C@@H]1c1cn[nH]c1)NC[C@H]1CCS(=O)(=O)C1 2325849752 ZOTKQIFCJDKKNX-DGCLKSJQSA-N 341.437 -1.093 0 50 EAAA O=C1NCC(=O)N2CCN(C(=O)CCN3CCCCCC3=O)C[C@H]12 65385625 OYFONTWNTLYTGB-GFCCVEGCSA-N 336.392 -1.052 0 50 EAAA Cn1ncc(N2CC[C@H](CNC(=O)c3c[nH]c(=O)[nH]c3=O)C2)cc1=O 72165265 NBKBFDJKDRVBSX-SECBINFHSA-N 346.347 -1.587 0 50 EAAA O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)C[C@H]2CCCO2)CC1 407973881 RGPRKFWNYAHKLY-GFCCVEGCSA-N 345.421 -1.082 0 50 EAAA Cn1ncnc1C1(O)CN(S(=O)(=O)c2cnn3ncccc23)C1 1875393365 LPABJSHXCNNXQE-UHFFFAOYSA-N 335.349 -1.250 0 50 EAAA Cc1n[nH]c(C)c1[C@H](NC(=O)c1cc(=O)n(C)c(=O)n1C)C(=O)O 95530237 LCRNBCMPUYWFEI-NSHDSACASA-N 335.320 -1.020 0 50 EAAA O=C1[C@@H]2[C@@H](C(=O)N1CCO)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CCO)C(=O)[C@@H]12 239321954 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OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 5222464 GUBGYTABKSRVRQ-ODCOFVOCSA-N 342.297 -5.397 0 50 EAAA CC1(C)C(=O)NC(=O)N1CC(=O)N[C@@H]1COCC[C@@H]1OCC(=O)O 218449887 JNPBKFPSBGULCM-BDAKNGLRSA-N 343.336 -1.308 0 50 EAAA Cn1c(=O)c2cc(C(=O)NC[C@](C)(O)C(=O)O)cnc2n(C)c1=O 262334298 BLVFGZWFJQJNJA-AWEZNQCLSA-N 336.304 -1.802 0 50 EAAA CN(C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2 219847547 QYNVPPVDYQKEDQ-LBPRGKRZSA-N 348.363 -1.489 0 50 EAAA O=C1NC[C@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]12 2356143012 QSCPINCIVPIADK-QWHCGFSZSA-N 330.392 -1.197 0 50 EAAA Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 2809616 XUTQHTOXGKVJPN-SVGQVSJJSA-N 328.379 -1.117 0 50 EAAA biogenic,in-vitro O=C(COCC(=O)N1CCOCC1)NCC(=O)N1CCOCC1 5224524 LZTYAPJDSXDSOX-UHFFFAOYSA-N 329.353 -2.163 0 50 EAAA O=C(COc1ccc(-n2cnnn2)cc1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857675802 FLLFXDHROATKOS-QHSBEEBCSA-N 347.331 -1.316 0 50 EAAA O=C(CN1CCS(=O)(=O)CC1)N[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 644072189 YGHPLSLXCGFUDX-MCIONIFRSA-N 345.465 -1.179 0 50 EAAA Cn1c(N2CC[C@H](NC(=O)Cn3cccn3)C2)cc(=O)n(C)c1=O 1857532692 HOIIIERENMGVJH-NSHDSACASA-N 332.364 -1.324 0 50 EAAA Cc1nnnn1CCC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(C)(=O)=O 219824521 GDKIVPSJIAORKM-SASUGWTJSA-N 344.397 -1.807 0 50 EAAA NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1N[C@@H]2C[C@H]1[C@@H](O)[C@H]2O 2325874486 ODERTVSFXRWWPC-QNWJLWSRSA-N 336.348 -1.819 0 50 EAAA CC(=O)N1C2C3N(C(C)=O)[C@@H]4N[C@@H]1[C@H](N[C@@H]4N3C(C)=O)N2C(C)=O 169457956 HVYHGOIMTRVUCH-QHMRNEKISA-N 336.352 -2.429 0 50 EAAA OCc1nnn2c1CN(c1ncnc3c1ncn3C[C@H](O)CO)CC2 1875269196 LZRMYWCFUANRJB-VIFPVBQESA-N 346.351 -1.717 0 50 EAAA C[C@@H](NC(=O)C(=O)NCCN1CCCS1(=O)=O)c1cnn(C)c1 2325726349 FIXDEIZOPUUCKE-SNVBAGLBSA-N 343.409 -1.251 0 50 EAAA C[C@H]1CN(C)C(=O)CN1C(=O)C(=O)N1CCN([C@H]2CCNC2)CC1 817973746 VVTPGBFSYKLNGY-STQMWFEESA-N 337.424 -1.818 0 50 EAAA Cn1ccc(=NC(=O)CN2CC[C@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)[nH]1 1857671079 MJJMPOPRILYFGX-NEPJUHHUSA-N 347.379 -1.631 0 50 EAAA OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 33834036 HDTRYLNUVZCQOY-BTLHAWITSA-N 342.297 -5.397 0 50 EAAA biogenic,in-vitro NC(=O)C(=O)N1CCc2c(nc(-c3ccc(C(N)=O)cc3)[nH]c2=O)C1 67654755 MZCYFPPVBZBDTQ-UHFFFAOYSA-N 341.327 -1.094 0 50 EAAA O=C(Nc1ccncn1)N1CC(S(=O)(=O)N2CCNCC2)C1 333331639 OKNVPFQHDUJZHT-UHFFFAOYSA-N 326.382 -1.072 0 50 EAAA CCN1C(=O)N[C@H]2[C@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O 4110949 RWNQMQXDZAZTAS-HTQZYQBOSA-N 326.400 -1.780 0 50 EAAA CC(C)[C@@H]1CN(C(=O)Cn2cnnn2)C[C@H]1NS(=O)(=O)N(C)C 95382356 BKOLVFUJTXJXHC-WDEREUQCSA-N 345.429 -1.448 0 50 EAAA Cn1c(=O)[nH]cc(CC(=O)N2CCN(CCn3cncn3)CC2)c1=O 219041514 IPZYXNCEIWZMCF-UHFFFAOYSA-N 347.379 -1.948 0 50 EAAA Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1 14963248 QQMSZHORHNORLP-KVQBGUIXSA-N 347.224 -1.541 0 50 EAAA in-vitro CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O 19312830 RNZZLJJRTGHUGN-VBZWQPIMSA-N 330.381 -3.025 0 50 EAAA biogenic COC(=O)N[C@H](C)C(=O)N1CCCN(C(=O)Cn2cnnn2)CC1 1772709957 KWHIAJMZDWKJCJ-SNVBAGLBSA-N 339.356 -1.522 0 50 EAAA OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095713 PVXPPJIGRGXGCY-DJHAAKORSA-N 342.297 -5.396 0 50 EAAA biogenic,in-vitro CN1CCCN(C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)CC1 91745792 XWRNNZJXRSBNHH-ZIAGYGMSSA-N 337.428 -1.623 0 50 EAAA CS(=O)(=O)NCCC(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCN)C1 216993124 XRKCWJDXMLUITR-NEPJUHHUSA-N 346.453 -1.276 0 50 EAAA Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)COCC1=O)CC2 65405547 SZEJPGAQXOYZPP-UHFFFAOYSA-N 348.359 -1.599 0 50 EAAA CS(=O)(=O)NCC(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 91914802 SWACAZPXTUSGGJ-VXGBXAGGSA-N 335.426 -2.065 0 50 EAAA O=S(=O)(N1CCOCC1)N1CCN(CCO[C@H]2CCOC2)CC1 929206929 MBMGCIXXYPRDDO-AWEZNQCLSA-N 349.453 -1.014 0 50 EAAA OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857524266 SERLAGPUMNYUCK-DRPJEBTHSA-N 344.313 -5.761 0 50 EAAA COCCn1nnc([C@@H]2CN(C(=O)CCn3cnnc3)CCO2)n1 1875244894 ZKFYUHBPSLDOLD-NSHDSACASA-N 336.356 -1.099 0 50 EAAA O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O 12502214 XPYBSIWDXQFNMH-FUTKDDECSA-N 340.114 -3.143 0 50 EAAA biogenic OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253497440 HDTRYLNUVZCQOY-WODQQKPRSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)COc1ccc(-n2cnnn2)cc1 67908544 KYLUBOKLSAUENZ-GWCFXTLKSA-N 345.363 -1.285 0 50 EAAA CC(C)[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)CN1CCNC(=O)C1 91745201 ALVPPDRLPLIQPV-NEPJUHHUSA-N 346.453 -1.550 0 50 EAAA CN(C)C[C@@H]1CN(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)CCO1 248140355 TYAUPPFLSQCVNW-QWHCGFSZSA-N 333.454 -1.106 0 50 EAAA Cn1c(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc(=O)n(C)c1=O 97505812 KMNCOJAMVJMGEN-UHFFFAOYSA-N 344.393 -1.809 0 50 EAAA CCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O 230006232 LIIQHDIBQVFXHJ-JGMONZSXSA-N 342.436 -1.216 0 50 EAAA biogenic COc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N)C[C@H]1C(=O)O 82121861 PEKNINZECACDRZ-XVKPBYJWSA-N 343.361 -1.031 0 50 EAAA CN1CCN(C[C@@H]2CN(C(=O)CCn3cnnc3)C[C@@H]2CO)CC1 91593651 FSSNQSVOFVBICY-HUUCEWRRSA-N 336.440 -1.018 0 50 EAAA O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)N1CCOCC1 4833219 JKHUZXBDVBKUKI-UHFFFAOYSA-N 341.389 -1.060 0 50 EAAA Cc1nnnn1CCC(=O)N1CCN(c2cnn(C)c(=O)c2)CC1 19866453 DPNNHJOUZGUQDI-UHFFFAOYSA-N 332.368 -1.186 0 50 EAAA CS(=O)(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1 225927127 NREYDRSDQRDRSR-DBIOUOCHSA-N 330.362 -1.256 0 50 EAAA Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1C(=O)CNC1=O)CC2 299788547 QWUXZQXIIHNPPZ-UHFFFAOYSA-N 333.348 -1.432 0 50 EAAA OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 35262676 GUBGYTABKSRVRQ-WVUXUWLNSA-N 342.297 -5.397 0 50 EAAA Cc1nnnn1CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccccn1 72144448 LYIVUTGXWARUNI-CYBMUJFWSA-N 344.379 -1.507 0 50 EAAA Cc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(=O)[nH]1 222617468 JWXXFUPODNYNGL-MNOVXSKESA-N 325.321 -1.004 0 50 EAAA Cn1cc(S(=O)(=O)N2CCN3CCC[C@H]3C2)c(=O)n(C)c1=O 247471578 HCUKHGDBFTZCIT-JTQLQIEISA-N 328.394 -1.447 0 50 EAAA O=C(CS(=O)(=O)C[C@H]1CCCO1)N[C@]1(c2nn[nH]n2)CCOC1 1875406021 UZVPBUPXQMJQOE-BXKDBHETSA-N 345.381 -1.475 0 50 EAAA C=CC(=O)OC[C@@H](O)COCC(O)COC[C@H](O)COC(=O)C=C 4977819 PSSYEWWHQGPWGA-STQMWFEESA-N 348.348 -1.439 0 50 EAAA C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CC(=O)NCC1=O 71782951 FKOSVQRMLAEPTM-JQWIXIFHSA-N 332.360 -1.454 0 50 EAAA OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4228251 DLRVVLDZNNYCBX-NCFXGAEVSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 8844806 JCERZPYGXKYUNW-UHFFFAOYSA-N 326.444 -1.249 0 50 EAAA Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2 65399308 POPVPVUCOWUNTI-SECBINFHSA-N 342.421 -1.046 0 50 EAAA COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCC(N)=O 72144683 SWIYNHHGROUKNC-GFCCVEGCSA-N 334.376 -1.013 0 50 EAAA Cn1c(C(=O)NCc2nnnn2-c2ccccc2)cc(=O)n(C)c1=O 95518017 ZVRWYXHKXOQQFZ-UHFFFAOYSA-N 341.331 -1.010 0 50 EAAA O=C(Cn1cncn1)N1CCN(c2ncnc3[nH]cnc23)C[C@H](O)C1 97717417 KKFQKHOCLTYVPI-SNVBAGLBSA-N 343.351 -1.346 0 50 EAAA COCCCN1CCN(CC(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 247953228 CKTPPSMBTHENRC-OLZOCXBDSA-N 333.454 -1.106 0 50 EAAA CCS(=O)(=O)N1CCN(C(=O)NCC(=O)N2CCOCC2)CC1 408120706 XYHFYIFWDSSZQY-UHFFFAOYSA-N 348.425 -1.478 0 50 EAAA Cn1c(CCNC(=O)c2cn(C[C@@H]3CCCNC3)nn2)n[nH]c1=O 67820828 LLFQLGFSKXNJKZ-SNVBAGLBSA-N 334.384 -1.328 0 50 EAAA Cn1[nH]c(CN2C[C@H]3CN(C(=O)CCNC(N)=O)C[C@H]3C2)nc1=O 1380705286 RCAWSKOJNZCMEK-AOOOYVTPSA-N 337.384 -1.943 0 50 EAAA Cn1ncc(N2CC[C@@H](CNC(=O)Cn3nnnc3N)C2)cc1=O 72135231 JRFIXXAAGGKIPT-VIFPVBQESA-N 333.356 -2.008 0 50 EAAA CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 408140208 QQRNZRHVNGEZIV-ZJUUUORDSA-N 341.455 -1.290 0 50 EAAA OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4228250 DLRVVLDZNNYCBX-BTLHAWITSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man O=C1NCC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)C[C@@H]12 65385502 MWXDNXPVKXATLL-NSHDSACASA-N 330.410 -1.250 0 50 EAAA CCN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)[C@H]1CCS(=O)(=O)C1 77541973 XXBKOIMLIMFWEK-JTQLQIEISA-N 329.378 -1.348 0 50 EAAA OC[C@H]1O[C@H](O[C@@H]2CO[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 25723173 JPFGFRMPGVDDGE-GWRCVIBKSA-N 342.297 -5.396 0 50 EAAA in-vitro Nc1ncccc1CN1CCN(C(=O)Cn2cnnc2)C[C@@H](O)C1 97784916 RJLKEFWKJYEECR-ZDUSSCGKSA-N 331.380 -1.039 0 50 EAAA CN(C)C(=O)CO[C@@H]1COCC[C@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O 219674684 BIGPCHIABVSCSX-NXEZZACHSA-N 340.336 -1.945 0 50 EAAA CN(C)S(=O)(=O)N[C@H]1CCN(C(=O)c2ncccc2O)C[C@@H]1O 1565509830 GIXJYEDYRMUQTF-ONGXEEELSA-N 344.393 -1.241 0 50 EAAA Cc1c(NC(=O)CN2CCN(Cc3cn[nH]n3)C[C@H](O)C2)cnn1C 97631892 ZOSUTEXZKZWIIC-ZDUSSCGKSA-N 348.411 -1.036 0 50 EAAA Cc1cc(C)n(CCNC(=O)c2cc(-n3cnnn3)n[nH]2)c(=O)n1 1857678474 HIPFBEOUAOIVSO-UHFFFAOYSA-N 329.324 -1.011 0 50 EAAA OC[C@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1857776272 DLRVVLDZNNYCBX-JMIRFMPFSA-N 342.297 -5.397 0 50 EAAA O=C([C@@H]1C[C@@H](O)CN1)N1CCc2c(ncnc2N2CCOCC2)C1 71777236 AGICLDSITCKULW-YPMHNXCESA-N 333.392 -1.079 0 50 EAAA CNC(=O)c1cc(S(=O)(=O)N[C@@H]2CCO[C@@H]2C(=O)O)cn1C 656716448 GGTMFFCQTLYBAH-SCZZXKLOSA-N 331.350 -1.095 0 50 EAAA NC(=O)C1CN(C(=O)CCC(=O)N=c2ccc3nc(O)[nH]c3[nH]2)C1 1857527769 ZWUOEPPIXAXHSG-UHFFFAOYSA-N 332.320 -1.252 0 50 EAAA Cc1nc(=O)n(C2CCN(C[C@@H](O)CCCS(N)(=O)=O)CC2)[nH]1 1875346357 AVFUALNCLPNXBR-LBPRGKRZSA-N 347.441 -1.054 0 50 EAAA O=C(CCn1cnnn1)NCCN1CCN(c2ncccn2)CC1 299783179 NLIWCUZYOAUHDT-UHFFFAOYSA-N 331.384 -1.208 0 50 EAAA CC1(Cn2cc(C(=O)N3C[C@@H](CO)O[C@@H](CO)C3)nn2)COC1 2325849163 HWYSKLCIGCUQLM-PHIMTYICSA-N 326.353 -1.491 0 50 EAAA OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 5222455 GUBGYTABKSRVRQ-NHZWCLGGSA-N 342.297 -5.397 0 50 EAAA COCCC(=O)NC[C@@H](NC(=O)[C@@H]1CC(=O)NC(=O)N1)C1CC1 1396975636 JCEAQGBKWNMORT-VHSXEESVSA-N 326.353 -1.368 0 50 EAAA O=C(CN1CCNC[C@H]1c1cn[nH]c1)NC[C@@H]1CCS(=O)(=O)C1 2325849751 ZOTKQIFCJDKKNX-AAEUAGOBSA-N 341.437 -1.093 0 50 EAAA O=C(N1CCC[C@@H](c2cc(N3CCNCC3)n[nH]2)C1)C1(O)CNC1 663016150 ANPPJVGPULNOAU-GFCCVEGCSA-N 334.424 -1.140 0 50 EAAA CS(=O)(=O)NCCN1CCN(c2cncc3ncnn23)CC1 276397071 KDJPHZQFNMLTTE-UHFFFAOYSA-N 325.398 -1.205 0 50 EAAA NC(=O)c1nc(CNC(=O)CN2CCN(c3ncccn3)CC2)no1 534585406 KBUXSRKMLQQTLI-UHFFFAOYSA-N 346.351 -1.603 0 50 EAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@H](O)[C@H]1O 4096224 LDEMREUBLBGZBO-KQYNXXCUSA-N 346.240 -1.897 0 50 EAAA biogenic,in-vitro CN1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@]12CCNC(=O)CC2 92107603 CXNGPFYZMQLXHB-INIZCTEOSA-N 349.391 -1.581 0 50 EAAA CC(=O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 31350713 FVRWSIPJNWXCEO-JGVFFNPUSA-N 349.365 -1.856 0 50 EAAA in-vitro CN1CCN(C(=O)c2cn(CCN)nn2)[C@H]2CS(=O)(=O)C[C@H]21 77458250 YTBAMUVGMKBCAR-MNOVXSKESA-N 328.398 -2.210 0 50 EAAA O=S(=O)(NCc1ccccc1)N1CCN(C[C@H](O)CO)CC1 930851717 IUZWUTVALDTIKD-AWEZNQCLSA-N 329.422 -1.008 0 50 EAAA O=C(CS(=O)(=O)C[C@@H]1CCCO1)N[C@@]1(c2nn[nH]n2)CCOC1 1875406022 UZVPBUPXQMJQOE-CABZTGNLSA-N 345.381 -1.475 0 50 EAAA CN(C)C(=O)NCC(=O)NC[C@@H]1CCN(c2cnn(C)c(=O)c2)C1 77407642 BVIBTMMSCZZSKR-NSHDSACASA-N 336.396 -1.006 0 50 EAAA Cc1nn(C)cc1CC(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 2356137836 BJSJGTZZWCIXLN-STQMWFEESA-N 344.437 -1.018 0 50 EAAA OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 1857525061 RJWJHRPNHPHBRN-WNYVTQKESA-N 346.332 -2.802 0 50 EAAA O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[C@@H]1O 11680415 RNBGYGVWRKECFJ-KVTDHHQDSA-N 340.114 -2.986 0 50 EAAA in-vitro CC(C)C(=O)N1CCN(C(=O)C2(N)CC2)[C@H]2CS(=O)(=O)C[C@H]21 72470042 VWLIYLDZRNMRMJ-MNOVXSKESA-N 329.422 -1.030 0 50 EAAA CN1CCN(C(=O)CN2CC(=O)NC2=O)C[C@]12CCNC(=O)CC2 91586799 LIQDVCPZEVUHGU-HNNXBMFYSA-N 337.380 -1.649 0 50 EAAA O=C1C[C@H](C(=O)O)C2(CCN(C(=O)CN3CCOCC3)CC2)N1 92099125 KKKCALMKGBFNGR-LLVKDONJSA-N 325.365 -1.100 0 50 EAAA CN(CCO)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 248030388 SWHLPZRURUAKIK-MNOVXSKESA-N 327.410 -1.520 0 50 EAAA CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1nc(N)cc(O)n1 299792795 GHCOHCMBMQWTJI-QMMMGPOBSA-N 329.382 -1.153 0 50 EAAA CS(=O)(=O)N1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 72419007 HNQATDNHUNTTKJ-VHSXEESVSA-N 334.423 -1.348 0 50 EAAA Cn1cc(S(=O)(=O)N[C@@H]2C=C[C@@H](C(=O)O)C2)c(=O)n(C)c1=O 274920909 AUZGSRSELYNGNP-HTQZYQBOSA-N 329.334 -1.608 0 50 EAAA Nc1ncccc1CN1CCN(C(=O)Cn2nnnc2N)C[C@@H](O)C1 97570803 YSPNZMUIAQAEDI-NSHDSACASA-N 347.383 -2.062 0 50 EAAA O=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 8614391 GRSZFWQUAKGDAV-WDHZHIADSA-N 348.208 -2.152 0 50 EAAA biogenic,in-vitro COc1cnc(N2CC[C@H](NS(=O)(=O)N(C)C)[C@@H](O)C2)nc1 1565514849 KWEFVKQUCBIPMF-QWRGUYRKSA-N 331.398 -1.179 0 50 EAAA C[C@@H]1CN[C@H](C)CN(C(=O)CCn2cc(C(N)=O)c(O)nc2=O)C1 1875346408 CUWKIIDRBSVYRZ-NXEZZACHSA-N 337.380 -1.106 0 50 EAAA O=C1CNCCN1[C@H]1CCCN(S(=O)(=O)[C@@H]2CCCNC2)C1 923633945 LLHOLNFHIFFDFO-QWHCGFSZSA-N 330.454 -1.036 0 50 EAAA Cc1nc([C@@H](N)C(C)C)n(CC(=O)N[C@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)n1 1875251377 CYNNAYAUVTZZDG-GOCOPAARSA-N 339.396 -1.114 0 50 EAAA CN1CC2(CCN(C(=O)CCNS(C)(=O)=O)CC2)OCC1=O 1772814305 RSRFRXFTPGYYFN-UHFFFAOYSA-N 333.410 -1.225 0 50 EAAA C=Cc1ccccc1CN(C)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 34064750 BSEMPFIDRGARDL-IBEHDNSVSA-N 327.377 -1.484 0 50 EAAA N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@H](O)[C@H](N)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O 255997143 QLTSDROPCWIKKY-CSDNHAPOSA-N 340.329 -5.464 0 50 EAAA OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857524268 SERLAGPUMNYUCK-SIMFAYNBSA-N 344.313 -5.761 0 50 EAAA OCc1nnn2c1CN(c1ncnc3c1ncn3C(CO)CO)CC2 1875269348 ZIGFOOBGLLILCN-UHFFFAOYSA-N 346.351 -1.544 0 50 EAAA OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 1857524321 CZMRCDWAGMRECN-XPMHZCIGSA-N 342.297 -5.396 0 50 EAAA Cn1c(C(=O)NCCS(=O)(=O)N2CCCC2)cc(=O)n(C)c1=O 95521893 HSTLHTMJJCOKBO-UHFFFAOYSA-N 344.393 -1.761 0 50 EAAA CS(=O)(=O)N1CCN(C(=O)c2ccc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 77505193 JSCFFZTVDDNIKL-WDEREUQCSA-N 347.418 -1.102 0 50 EAAA CS(=O)(=O)N1CCC[C@@H]1CNC(=O)N1CCS(=O)(=O)CC1 407977305 QQPDNFOAJIBZLM-SNVBAGLBSA-N 339.439 -1.150 0 50 EAAA O=C(C(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21)c1ccco1 95371191 QCXFXFMFOPPZJU-MNOVXSKESA-N 342.373 -1.236 0 50 EAAA CN(C)C(=O)CNS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1 917220851 UFEIRBDIGYIWIQ-UHFFFAOYSA-N 343.361 -1.133 0 50 EAAA CN1CCN([C@H]2COC[C@@H]2NC(=O)c2cn3c(n2)CCNCC3)CC1 1857712702 NDJBKDKPBDIDFF-GJZGRUSLSA-N 348.451 -1.227 0 50 EAAA O=C(CN1C(=O)CNC1=O)N1CCN(c2ncnc3nc[nH]c23)CC1 216108515 MUNHETQXTMNNER-UHFFFAOYSA-N 344.335 -1.447 0 50 EAAA Cn1ccc(CCNC(=O)C(=O)NCCN2CCCS2(=O)=O)n1 2325733339 NTNQHAUFWJVMKO-UHFFFAOYSA-N 343.409 -1.770 0 50 EAAA CS(=O)(=O)NCCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1 72476616 XRKCWJDXMLUITR-NWDGAFQWSA-N 346.453 -1.276 0 50 EAAA CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1cnnn1)C2 91327083 SILFZCJXRPDXNV-WDEREUQCSA-N 343.413 -1.598 0 50 EAAA CN(C)S(=O)(=O)C[C@H]1CN(c2ncccc2C(N)=O)C[C@@H]1O 1616079807 JTOFDCGNPBNXLO-KOLCDFICSA-N 328.394 -1.131 0 50 EAAA Cc1ccc(C(=O)N2CCNC[C@H]2C(=O)N2CCOCC2)c(=O)[nH]1 72128239 CYVNIEZLFHYFQD-ZDUSSCGKSA-N 334.376 -1.044 0 50 EAAA CC(C)[C@@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O 100687161 PPINMSZPTPRQQB-JBLDHEPKSA-N 342.396 -1.334 0 50 EAAA Cn1c(C(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)cc(=O)n(C)c1=O 2356142422 RKVQUPGVHVIIBZ-WCBMZHEXSA-N 327.362 -1.657 0 50 EAAA Cc1ccn(CC(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529180697 IWPXECOSFHXTQA-NWDGAFQWSA-N 330.410 -1.098 0 50 EAAA CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 654483213 POKRKZHLPHJORL-UHFFFAOYSA-N 344.379 -1.097 0 50 EAAA NC(=O)COCC(=O)N1C[C@@H](CO)C[C@H](CN2CCOCC2)C1 91745241 BROUOPBOHZQDGH-OLZOCXBDSA-N 329.397 -1.723 0 50 EAAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](CO)[C@H](O)[C@H]1O 254297284 MWTICEOAAHFYLT-CAEXGNQWSA-N 325.317 -1.178 0 50 EAAA Cn1cc(N2CCN(C(=O)CN3CCCC[C@@H](O)C3=O)CC2=O)cn1 644385155 ZZAALMRDUAPOFI-CYBMUJFWSA-N 349.391 -1.031 0 50 EAAA CN1CCN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1C(=O)O 67818852 JNMVEVZLFDRVBK-ZDUSSCGKSA-N 348.407 -1.174 0 50 EAAA CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O 34065149 PPINMSZPTPRQQB-NHCYSSNCSA-N 342.396 -1.334 0 50 EAAA Cc1cn(CC(=O)NCCSc2nnnn2C)c(=O)[nH]c1=O 215647579 VXSMIWNLTVMDGM-UHFFFAOYSA-N 325.354 -1.723 0 50 EAAA OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 253498246 CZMRCDWAGMRECN-NNWZRRJQSA-N 342.297 -5.396 0 50 EAAA endogenous,in-man NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1cnn2c1C[C@@H](N)CC2 2325840818 RXLGADYTNSITOV-ZETCQYMHSA-N 346.351 -1.653 0 50 EAAA O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 25663154 OTXTVZCNOLCXPB-OBPIAQAESA-N 343.332 -2.766 0 50 EAAA CN1CCN(S(=O)(=O)N2CCN([C@H](C(=O)O)C3CC3)CC2)CC1 635015705 QUQCSUFZRUKSKZ-ZDUSSCGKSA-N 346.453 -1.041 0 50 EAAA O=C(CO)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO 4096097 FDJKUWYYUZCUJX-AJKRCSPLSA-N 325.270 -4.899 0 50 EAAA endogenous,in-man Cc1nc(CN2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)no1 95528834 XMRPVQJEHHNJCL-UHFFFAOYSA-N 348.363 -1.267 0 50 EAAA Cc1nc(N)nc(C)c1CC(=O)N[C@H]1CCOC[C@@H]1OCC(N)=O 1565525156 ZAIWQLXKRMFDAU-RYUDHWBXSA-N 337.380 -1.006 0 50 EAAA O=C(C[C@H]1C(=O)NCCN1CCc1ccccc1)NC(CO)CO 72158155 NKLZHWZNLHLPAD-HNNXBMFYSA-N 335.404 -1.111 0 50 EAAA CCCNC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77285488 FYYKGTHEUCJHHV-NEPJUHHUSA-N 346.453 -1.023 0 50 EAAA C[C@@H]1CN(S(=O)(=O)C2COC2)CCN1S(=O)(=O)C1COC1 329982182 OQFXSQAIYYPUHW-SECBINFHSA-N 340.423 -1.550 0 50 EAAA Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)S2)cc1 239296795 DIXHZOQDZWHDET-ROEYZRMQSA-N 328.390 -1.245 0 50 EAAA CN(C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2 219847497 QYNVPPVDYQKEDQ-GFCCVEGCSA-N 348.363 -1.489 0 50 EAAA COC(=O)[C@H](C(OC)OC)N1CCN(C(=O)C(=O)NC2CC2)CC1 170607383 PGSYRBCARSJOGW-LLVKDONJSA-N 343.380 -1.430 0 50 EAAA CNC(=O)CN1CCN(C(=O)[C@@H]2COCCN2CC(F)F)CC1 225392115 PQVKQTCKHJBGBB-NSHDSACASA-N 334.367 -1.158 0 50 EAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O 8613167 UDMBCSSLTHHNCD-XJCFNFQFSA-N 347.224 -1.863 0 50 EAAA biogenic,in-vitro Cc1no[n+]([O-])c1C(=O)c1no[n+]([O-])c1C(=O)c1no[n+]([O-])c1C 22340264 CMAUEYRUSSYVNS-UHFFFAOYSA-N 338.192 -2.370 0 50 EAAA CN(C)C(=O)CN1CCN(C(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21 77378783 ZUGGDGHGDKZSKY-MNOVXSKESA-N 332.426 -1.461 0 50 EAAA O=c1c2cc3c(=O)n(CCCO)c(=O)c3cc2c(=O)n1CCCO 2365034 VBMAVLURMSVYGC-UHFFFAOYSA-N 332.312 -1.323 0 50 EAAA O=C1NCC(=O)N2CCN(C(=O)COc3ccc4c(c3)OCO4)C[C@@H]12 65425042 KITZDNFKLZSPTE-NSHDSACASA-N 347.327 -1.037 0 50 EAAA OCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 299872782 IUWRUZJTYQWMEG-JMLLCIOISA-N 339.352 -1.378 0 50 EAAA N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O 2047688 AXXYLTBQIQBTES-BYPYZUCNSA-N 325.062 -1.447 0 50 EAAA in-vivo CO[C@H]1COCC[C@@H]1NC(=O)c1cn(CCN2CCNCC2)nn1 1565511069 NINFKRNYNSYDCN-JSGCOSHPSA-N 338.412 -1.283 0 50 EAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(P(=O)(O)O)[C@H]1O 114999320 JKCVNQHSQHDWBP-TWJUVVLDSA-N 347.224 -2.475 0 50 EAAA COC(=O)c1cn(Cc2cc(=O)n(C)c(=O)n2C)cc2c(=O)[nH]nc1-2 263588032 OEFFKNADLHXEDF-UHFFFAOYSA-N 345.315 -1.092 0 50 EAAA COCCn1nnc([C@H]2CN(c3cncc(C(N)=O)n3)CCO2)n1 1857719792 UMSFIXXQXSFWIQ-SNVBAGLBSA-N 334.340 -1.214 0 50 EAAA CN1CCN(S(=O)(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)CC1 65403993 LEXHCFVWDKESAA-LLVKDONJSA-N 345.425 -2.537 0 50 EAAA CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12 245256945 UNFWWIHTNXNPBV-CJTCCEOQSA-N 332.353 -2.926 0 50 EAAA biogenic OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253497438 HDTRYLNUVZCQOY-BIHBAEPRSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 3860156 UDMBCSSLTHHNCD-KQYNXXCUSA-N 347.224 -1.863 0 50 EAAA endogenous,world OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 35262677 GUBGYTABKSRVRQ-MSZMDFKESA-N 342.297 -5.397 0 50 EAAA CN1CCN(C(=O)CCNS(C)(=O)=O)C[C@]12CCNC(=O)CC2 91651111 WLBIJFFVWWXFFW-AWEZNQCLSA-N 346.453 -1.261 0 50 EAAA CN1CC(=O)N2CCN(C(=O)Cn3nc4ccccc4n3)C[C@@H]2C1=O 244828539 TYBUDZVTFIBEMP-CYBMUJFWSA-N 342.359 -1.057 0 50 EAAA CC(C)NC(=O)c1nnc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1C 328649630 ATTGCUNWXFENOB-VIFPVBQESA-N 335.368 -1.900 0 50 EAAA O=C(N[C@H]1CCN(C(=O)CCn2cnnn2)C[C@@H]1O)c1ccccn1 991197300 IUKFRNNGFIDVCP-AAEUAGOBSA-N 345.363 -1.150 0 50 EAAA CCC(CO)(CO)C(=O)N1CCN(Cc2cnn(C)c2)C[C@H](O)C1 97532740 MMSUDXJTSSYQJR-AWEZNQCLSA-N 340.424 -1.194 0 50 EAAA CS(=O)(=O)CCN1CCN(c2ncccc2C(N)=O)C[C@H](O)C1 97696164 JIKQAOOXZLVXOI-LLVKDONJSA-N 342.421 -1.292 0 50 EAAA N[C@H]1[C@H](O)[C@H](CO)O[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 257357491 OHNBYBTUSOVUMK-ZSJJYKIVSA-N 341.313 -5.431 0 50 EAAA C[C@@H]1[C@H](N(C)CCO)CCN1C(=O)NCCN1CCNC(=O)C1 490015575 DVBMFTQTPOTWHF-CHWSQXEVSA-N 327.429 -1.485 0 50 EAAA CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H]3OC[C@H]2O[C@@H](C)[C@H]3O)[C@@H]1O 575240416 GYYDPBCUIJTIBM-NCAWMHCZSA-N 336.337 -2.627 0 50 EAAA O=C(COc1ccc(-n2cnnn2)cc1)N[C@H]1CCO[C@H](CO)[C@H]1O 1857674637 QZFWNGWPSRBQQA-GUTXKFCHSA-N 349.347 -1.332 0 50 EAAA COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 15657767 DLLBJSLIKOKFHE-WOUKDFQISA-N 341.324 -2.016 0 50 EAAA in-vitro CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O 19322865 RNZZLJJRTGHUGN-WAFDDFHDSA-N 330.381 -3.025 0 50 EAAA biogenic CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)CC1 138787663 GUXQSXRUBRLQFO-GWOFURMSSA-N 332.378 -1.032 0 50 EAAA OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 257362199 GUBGYTABKSRVRQ-VIGUJGSMSA-N 342.297 -5.397 0 50 EAAA in-vitro CN1CC(=O)N2CCN(C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1=O 65488605 UPXZQZRZTAKGNP-LBPRGKRZSA-N 344.437 -1.605 0 50 EAAA CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1 72170231 MOKUJAZPKLUBOH-NSHDSACASA-N 338.412 -1.007 0 50 EAAA Cc1onc(N)c1S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1 281137490 JJILTFIXHVNOOQ-UHFFFAOYSA-N 331.398 -1.040 0 50 EAAA CC(=O)N1CC(OCC(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)C1 888093494 ABDUPDUNVSFMGE-UONOGXRCSA-N 338.364 -1.070 0 50 EAAA COCCN1CCN(C(=O)CNC(=O)OC)[C@H]2CS(=O)(=O)C[C@H]21 91434317 URIFMNFQDAVZNR-MNOVXSKESA-N 349.409 -1.701 0 50 EAAA OC[C@@H]1CN(Cc2nnnn2CC2CCOCC2)C[C@H](CO)O1 2325849307 LKXXEVOGYFGIFV-BETUJISGSA-N 327.385 -1.346 0 50 EAAA Cc1nc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)n(C)n1 96149292 NMPWDXSJIQQIRC-ZWNOBZJWSA-N 343.409 -1.098 0 50 EAAA O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 4228242 GRSZFWQUAKGDAV-KQYNXXCUSA-N 348.208 -2.152 0 50 EAAA endogenous,in-man CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@@]12CCNC(=O)CC2 91562663 SXFGTVBCJDWAJY-OAHLLOKOSA-N 337.380 -1.649 0 50 EAAA CC(C)N1CCNC(=O)[C@H]1CC(=O)NCCN(C)S(C)(=O)=O 65399130 YQKGFKQTONASGK-LLVKDONJSA-N 334.442 -1.407 0 50 EAAA O=C(CN1CCN(c2ncccn2)CC1)N1CCS(=O)(=O)CC1 95353609 AMPLTBZITHEAAJ-UHFFFAOYSA-N 339.421 -1.144 0 50 EAAA CCNS(=O)(=O)CCNC(=O)C(=O)N[C@H](C)C1=CCN(C)CC1 1261177260 PSYYUDUECPIJOE-LLVKDONJSA-N 346.453 -1.192 0 50 EAAA OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 1857525060 RJWJHRPNHPHBRN-RNDVCNJYSA-N 346.332 -2.802 0 50 EAAA Cn1c(=O)c2c(ncn2CCN2CC[C@H](CO)[C@@H](O)C2)n(C)c1=O 569418875 ATOGMMBAJUHZPY-MNOVXSKESA-N 337.380 -1.891 0 50 EAAA O=C(CCn1cnnn1)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1 1565509324 ZFSVPFYCOJSHKT-KBPBESRZSA-N 338.412 -1.148 0 50 EAAA CN(C[C@H](O)CNS(=O)(=O)O)C[C@H](O)CN1CCOCC1 5319517 GIMCOFJSJAEUJQ-MNOVXSKESA-N 327.403 -2.635 0 50 EAAA OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095664 QIGJYVCQYDKYDW-NMCXEIBESA-N 342.297 -5.397 0 50 EAAA in-vitro CCN1C(=O)N[C@@H]2[C@@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O 4110947 RWNQMQXDZAZTAS-YUMQZZPRSA-N 326.400 -1.780 0 50 EAAA O=C1CN(CC(=O)N2CC[C@@]3(CCCN(CCO)C3=O)C2)C(=O)N1 91468702 SITSRFISVCYNHP-HNNXBMFYSA-N 338.364 -1.628 0 50 EAAA O=S(=O)(N1CCOCC1)N1CCN(CC[C@@H]2COCCO2)CC1 1800414898 XQXWVGIZJTVMQQ-CQSZACIVSA-N 349.453 -1.014 0 50 EAAA N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](N)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 64624873 QLTSDROPCWIKKY-APUCNYFVSA-N 340.329 -5.464 0 50 EAAA in-vitro CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)Cn3ccccc3=O)C2)C1 685943300 YDOJHDMHGCWYJJ-LLVKDONJSA-N 332.360 -1.346 0 50 EAAA COC(=O)CNc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)nc1O 253614358 ZIULUDYMNACLRH-KQYNXXCUSA-N 348.337 -2.090 0 50 EAAA NC(=O)c1cn2c(n1)CCN(C(=O)[C@H]1CCS(=O)(=O)C1)CC2 1875245660 KKCXLFOEULAKCS-VIFPVBQESA-N 326.378 -1.199 0 50 EAAA Cc1nnc(CNC(=O)C(=O)NCCN2CCCS2(=O)=O)s1 2325728090 SFBVXTSYPSJUAV-UHFFFAOYSA-N 347.422 -1.386 0 50 EAAA CN1CCN(c2cc(N3CC[C@@]4(CNC(=O)CO4)C3)nc(N)n2)CC1 1775982636 BUDKWBRVZWKPCW-MRXNPFEDSA-N 347.423 -1.094 0 50 EAAA N=C(N)N(O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 257355023 JHROILRGMGNIOT-UHTZMRCNSA-N 325.285 -2.473 0 50 EAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O 1631259 LNQVTSROQXJCDD-KQYNXXCUSA-N 347.224 -1.863 0 50 EAAA endogenous,in-man O=C1NCC(=O)N2CCN(S(=O)(=O)NCc3ccccc3)C[C@@H]12 72143426 NPWIZODGZJPRPS-LBPRGKRZSA-N 338.389 -1.336 0 50 EAAA O=C1CNCCN1[C@H]1CCCN(S(=O)(=O)[C@H]2CCCNC2)C1 923633949 LLHOLNFHIFFDFO-STQMWFEESA-N 330.454 -1.036 0 50 EAAA COC[C@H](O)CN1CC(O)(CNC(=O)c2ccoc2CC(N)=O)C1 1368308142 MJNXFKWZOHJTBN-SNVBAGLBSA-N 341.364 -1.909 0 50 EAAA O=C(CS(=O)(=O)C[C@H]1CCCO1)N[C@@]1(c2nn[nH]n2)CCOC1 1875406024 UZVPBUPXQMJQOE-SKDRFNHKSA-N 345.381 -1.475 0 50 EAAA COCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77425461 GRMNJWQISHQHSZ-MNOVXSKESA-N 333.410 -1.969 0 50 EAAA Cc1nc(N)nc(C)c1CC(=O)N[C@@H]1CCOC[C@H]1OCC(N)=O 222611572 ZAIWQLXKRMFDAU-VXGBXAGGSA-N 337.380 -1.006 0 50 EAAA Cn1c(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cc(=O)n(C)c1=O 1857732168 FVBMTSFHEFYLQM-BMIGLBTASA-N 334.332 -1.743 0 50 EAAA CC(C)[C@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1NS(=O)(=O)N(C)C 1565526910 BKOLVFUJTXJXHC-MNOVXSKESA-N 345.429 -1.448 0 50 EAAA CS(=O)(=O)N1CCN(CCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 91321911 ZWZCDFDRHHDTQI-BDAKNGLRSA-N 326.396 -1.796 0 50 EAAA O=C(CCc1nc(O)n[nH]1)NCCS(=O)(=O)N1CCOCC1 2100483724 JVIXWMIIWGDGIZ-UHFFFAOYSA-N 333.370 -1.779 0 50 EAAA O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 4523259 XPYBSIWDXQFNMH-UYFOZJQFSA-N 340.114 -3.143 0 50 EAAA in-vivo,metabolite CCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)CO)C2=O 239432859 WQUOQNOTWALCDH-BFPKIZGWSA-N 328.409 -1.606 0 50 EAAA biogenic COCC(=O)N[C@H](C)C(=O)N[C@H]1CCN(c2ccc3nncn3n2)C1 1875268665 LVDZCQLECLWJOU-MNOVXSKESA-N 347.379 -1.030 0 50 EAAA O=C(CN1C(=O)CNC1=O)N1CCN(Cc2ccccn2)C[C@H](O)C1 97743548 YEJQXXIFGJPQAM-ZDUSSCGKSA-N 347.375 -1.362 0 50 EAAA COC(=O)[C@H]1CCCN(C(=O)NCCNS(=O)(=O)N(C)C)C1 408522549 BEPFOQPLAWMWII-JTQLQIEISA-N 336.414 -1.023 0 50 EAAA OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 1857525058 RJWJHRPNHPHBRN-BOXDVVJRSA-N 346.332 -2.802 0 50 EAAA CC(C)(C)CN1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1 72167039 WKNGSBREPAZUPK-JTQLQIEISA-N 338.412 -1.007 0 50 EAAA N=c1[nH]nc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)s1 1857678578 ODYVWRCWQDXQDT-UHFFFAOYSA-N 334.427 -1.350 0 50 EAAA COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCOCC1 20405253 IEIZSHFXFPDFOJ-MWLCHTKSSA-N 332.378 -1.065 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(=O)n(C)c2)C[C@H]1O 1529126953 UTCYTMAJGMTPHY-NWDGAFQWSA-N 343.405 -1.290 0 50 EAAA Cc1cn(CC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c(=O)nc1O 1857719512 OHPBOSWSKGJRDK-BMIGLBTASA-N 334.332 -1.183 0 50 EAAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cn1ccc(=O)[nH]c1=O 67654411 TXDQNLABGCAKLE-QWRGUYRKSA-N 337.380 -1.667 0 50 EAAA CS(=O)(=O)NCCN=c1cc([C@@H]2CCOC2)[nH]c(=NCCO)[nH]1 426522897 LZOINQBYROCMPO-SNVBAGLBSA-N 345.425 -1.810 0 50 EAAA Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)CO)nc(C)n1 1775984237 KXCMUFBIXDGGHE-GHMZBOCLSA-N 342.377 -1.903 0 50 EAAA OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253532688 JCQLYHFGKNRPGE-VMQQNECTSA-N 342.297 -5.396 0 50 EAAA in-vitro CN1CCO[C@@H](CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1 330699283 GFJPGKARJIDYRT-JTQLQIEISA-N 349.434 -1.057 0 50 EAAA COCC(=O)N1CCN(Cc2nnc(C)o2)[C@H]2CS(=O)(=O)C[C@H]21 95530286 BZUKYDKZCAJJGG-WDEREUQCSA-N 344.393 -1.166 0 50 EAAA C[C@@H]1COC[C@@](CO)(CNCc2cnn(C)c2S(C)(=O)=O)N1C 1875399321 WCBIPKZGUXTYMI-RISCZKNCSA-N 346.453 -1.005 0 50 EAAA OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 3977952 JCQLYHFGKNRPGE-FCVZTGTOSA-N 342.297 -5.396 0 50 EAAA biogenic,fda O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1 22443683 HHLZCENAOIROSL-UHFFFAOYSA-N 346.384 -2.251 0 50 EAAA in-vitro CN=c1nc(C(=O)NC[C@H](C)NC(=O)Cn2cncn2)cc(C)[nH]1 1875344844 PJFZHLORVXQDCG-JTQLQIEISA-N 332.368 -1.225 0 50 EAAA OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 100545802 VCWMRQDBPZKXKG-BJBMSVMHSA-N 342.297 -6.010 0 50 EAAA endogenous,in-man C[C@@H]1O[C@@H]2[C@H](O[C@@H]1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O 247540925 SEBBDRQFFCYNBS-FIRGSJFUSA-N 328.412 -1.001 0 50 EAAA C[C@]1(O)CCN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1O 1565525204 VLSCCUGHAHUCTQ-CJNGLKHVSA-N 335.408 -1.057 0 50 EAAA Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3O[P@@](=O)(O)O[C@@H]32)c(=O)[nH]1 13538962 UASRYODFRYWBRC-GFRUICAKSA-N 345.208 -1.524 0 50 EAAA biogenic,in-vitro CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1coc(CN)n1 1704298248 IFEQNUKKTRZSMH-IUCAKERBSA-N 332.382 -1.231 0 50 EAAA O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O 4096301 MCKAJXMRULSUKI-UZAAGFTCSA-N 340.114 -3.601 0 50 EAAA in-vitro,metabolite CN(C)CC(=O)N1CCN(S(C)(=O)=O)[C@H]2CS(=O)(=O)C[C@H]21 82134719 TVPSTSWJCONCDW-ZJUUUORDSA-N 339.439 -2.183 0 50 EAAA CCn1cc(S(=O)(=O)N2CCN3CCOC[C@@]3(CO)C2)cn1 952877007 KHEYCJLORXUOKW-ZDUSSCGKSA-N 330.410 -1.029 0 50 EAAA OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253498249 CZMRCDWAGMRECN-TYEURLQUSA-N 342.297 -5.396 0 50 EAAA endogenous,in-man O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O 4533555 XALREVCCJXUVAL-CMEPRQAFSA-N 348.208 -2.152 0 50 EAAA COCC(=O)N1CCN(C(=O)c2cc[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21 82096440 PTOCTDCAAORUKN-MNOVXSKESA-N 342.377 -1.494 0 50 EAAA CN=c1[nH]c(=NCc2nccn2C)[nH]c(=NCc2nccn2C)[nH]1 359479879 JOUKACSKQXJJSO-UHFFFAOYSA-N 328.384 -1.130 0 50 EAAA CCN(CC)C(=O)Cn1cc(C(=O)NCCN2CCNCC2)nn1 72155892 CHJGJBMSIUMDDM-UHFFFAOYSA-N 337.428 -1.219 0 50 EAAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)CN2CCCC2=O)CCO1 681943300 VYUYIKKLKQTAMC-LBPRGKRZSA-N 341.364 -1.231 0 50 EAAA NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 4228273 DAYLJWODMCOQEW-TURQNECASA-O 335.229 -2.199 0 50 EAAA endogenous,in-man CNS(=O)(=O)NCC(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C 952887579 SWMRWSSPWCWMPB-JTQLQIEISA-N 331.398 -1.020 0 50 EAAA CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCCS(N)(=O)=O)C2 72137201 WNNIXUTVNIQYJX-UHFFFAOYSA-N 343.409 -1.211 0 50 EAAA OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238735529 GUBGYTABKSRVRQ-IHLXQJDHSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man Cc1nnnn1CCC(=O)N1C[C@H]2[C@@H](N(C)C)CS(=O)(=O)[C@H]2C1 1857727241 NPQPOYFGCDIGAP-SRVKXCTJSA-N 342.425 -1.443 0 50 EAAA CN(CCC(=O)NCCN=c1nc[nH]n1C)[C@H]1CCS(=O)(=O)C1 2356155609 JXTIXVQFGXPUMU-NSHDSACASA-N 344.441 -1.726 0 50 EAAA CCOCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77472181 XFGIPPBSDWDULT-NEPJUHHUSA-N 347.437 -1.579 0 50 EAAA CNC(=O)[C@@]1(COC)CCCN1C(=O)CCn1ncn(C)c1=O 643947023 QDOSPILDYCEWRT-AWEZNQCLSA-N 325.369 -1.275 0 50 EAAA Cc1nnnn1CC(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 91548638 HWCFVRZDPZGHEV-ZIAGYGMSSA-N 338.412 -1.229 0 50 EAAA COc1ccnc(N2CCN(C(=O)Cc3cc(=O)[nH][nH]c3=O)CC2)n1 299787069 STGXIWINMPFUAQ-UHFFFAOYSA-N 346.347 -1.247 0 50 EAAA CN(C)C(=O)NCCN(C)c1ncnc2c1ncn2C[C@H](O)CO 1857527885 YTCQYRBLVJOBTH-JTQLQIEISA-N 337.384 -1.113 0 50 EAAA O=S(=O)(CCNS(=O)(=O)N1CCCOCC1)N1CCCC1 907769361 XVCUGTUBWPVOCZ-UHFFFAOYSA-N 341.455 -1.031 0 50 EAAA COCC(=O)N[C@H](C)C(=O)N[C@@H]1CCN(c2ccc3nncn3n2)C1 1875268664 LVDZCQLECLWJOU-GHMZBOCLSA-N 347.379 -1.030 0 50 EAAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 254297286 MWTICEOAAHFYLT-GZBLMMOJSA-N 325.317 -1.178 0 50 EAAA O=S(=O)(c1cc[nH]n1)N1CCN(C[C@H](O)Cn2cccn2)CC1 283889927 FFOODMYVBXVOCG-LBPRGKRZSA-N 340.409 -1.026 0 50 EAAA CN1CCCN(C[C@@H]2CN(C(=O)Cn3ccnn3)C[C@@H]2CO)CC1 91635944 HXNSUUHLZBOOEQ-HUUCEWRRSA-N 336.440 -1.018 0 50 EAAA NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)c1N 3806739 LECUGLHMNZTZQB-XNIJJKJLSA-N 347.375 -1.027 0 50 EAAA Cn1c(=O)c2ccc(C(=O)NC[C@@](C)(O)C(=O)O)nc2n(C)c1=O 262490481 JDMAIALAVHPDRK-CQSZACIVSA-N 336.304 -1.802 0 50 EAAA O=C(N[C@@H]1CCN(C(=O)CCn2cnnn2)C[C@H]1O)c1ccccn1 426698202 IUKFRNNGFIDVCP-DGCLKSJQSA-N 345.363 -1.150 0 50 EAAA Cc1cc(C[C@@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C[C@H]2O)n[nH]1 1529173185 NCMZUHIXDWTYSX-ZWNOBZJWSA-N 347.375 -1.209 0 50 EAAA Cn1cnnc1CN1CCN(c2nc(N)nc3[nH]cnc23)C[C@H](O)C1 97604034 HOTHOUPCLZVNPA-SECBINFHSA-N 344.383 -1.253 0 50 EAAA Nc1nc(N2CCN(S(N)(=O)=O)CC2)cc([C@H]2C[C@@H](O)C2)n1 240517172 NWFSNAVYWRYWCI-DTORHVGOSA-N 328.398 -1.377 0 50 EAAA O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O 100016166 PELZSPZCXGTUMR-RTPHHQFDSA-N 340.114 -3.601 0 50 EAAA endogenous,in-man O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2o1 4095653 HOIXTKAYCMNVMY-PVOAASPHSA-N 340.284 -1.323 0 50 EAAA biogenic,in-vitro CCOCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCNC(=O)C2)[C@@H]3C1=O 77438571 KUAMHCQUGNNZBZ-VYHVBIQSSA-N 349.387 -1.237 0 50 EAAA COCCN(C)CC(=O)N1CCN(Cc2cn[nH]n2)C[C@H](O)C1 97413375 TZQFEOHHEQZHSP-ZDUSSCGKSA-N 326.401 -1.612 0 50 EAAA O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O 230430648 XCAXTILLADBPII-HJGQOHIQSA-N 347.125 -1.506 0 50 EAAA NC(=O)COc1ccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2O)cc1 1565514946 UUJSPOHLEGQDED-RYUDHWBXSA-N 330.362 -1.021 0 50 EAAA N=c1nn[nH]n1CC(=O)N[C@H]1COCC[C@@H]1OCc1ccccn1 1565505678 NTZIZLYKFXVBSQ-RYUDHWBXSA-N 333.352 -1.029 0 50 EAAA CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@H](NS(C)(=O)=O)C1 408140202 QQRNZRHVNGEZIV-UWVGGRQHSA-N 341.455 -1.290 0 50 EAAA CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H]3OC[C@H]2O[C@H](C)[C@H]3O)[C@@H]1O 575240414 GYYDPBCUIJTIBM-KIKLQVTRSA-N 336.337 -2.627 0 50 EAAA Cn1cc(N2CCN(C(=O)CN3CCCC[C@H](O)C3=O)CC2=O)cn1 644385156 ZZAALMRDUAPOFI-ZDUSSCGKSA-N 349.391 -1.031 0 50 EAAA C[C@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)CCN1S(C)(=O)=O 272051379 UJRMAVKZUXMXFU-VIFPVBQESA-N 332.382 -1.627 0 50 EAAA C[C@@H]1O[C@H]2[C@@H](O[C@H]1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O 247540919 SEBBDRQFFCYNBS-AATLWQCWSA-N 328.412 -1.001 0 50 EAAA CO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O 3985629 QNRRHYPPQFELSF-CNYIRLTGSA-N 346.340 -2.922 0 50 EAAA investigational Cn1ncc(N2CC[C@H](CNC(=O)Cn3nnnc3N)C2)cc1=O 72135230 JRFIXXAAGGKIPT-SECBINFHSA-N 333.356 -2.008 0 50 EAAA OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095663 QIGJYVCQYDKYDW-TZFDJWQMSA-N 342.297 -5.397 0 50 EAAA in-vitro CN(CC(N)=O)C[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCO1 276377534 JCOKMHIVRUSWMW-SNVBAGLBSA-N 325.369 -1.761 0 50 EAAA CC[C@H](NC(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21)c1nn[nH]n1 1776002457 CRZQDDSZPOVUNQ-VIFPVBQESA-N 346.351 -1.181 0 50 EAAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)COC3CCOCC3)C2)C1 685943334 ZBZMTPPYTGJOKV-NSHDSACASA-N 339.392 -1.013 0 50 EAAA OC[C@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1857776273 DLRVVLDZNNYCBX-LDMFNVIOSA-N 342.297 -5.397 0 50 EAAA CS(=O)(=O)NCCC(=O)NCc1cc(N2CCOCC2)ncn1 72407888 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N=c1nn[nH]n1CC(=O)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1 1529185852 RBABYOSZONJLKS-XJKSGUPXSA-N 346.391 -1.100 0 50 EAAA Cc1cc2[nH]cc(C(=O)N3CCN(CCCO)C[C@@H](O)C3)c(=O)n2n1 828752920 QLGAZQBEKVAMQP-GFCCVEGCSA-N 349.391 -1.168 0 50 EAAA O=S(=O)(N1CCOCC1)N1CCN(CCO[C@@H]2CCOC2)CC1 929206931 MBMGCIXXYPRDDO-CQSZACIVSA-N 349.453 -1.014 0 50 EAAA NC(=O)c1cn(CCC(=O)N[C@H]2[C@H]3NCCCC[C@H]32)c(=O)nc1O 1875347798 XJQBRKKHUFJDTQ-JFUSQASVSA-N 335.364 -1.305 0 50 EAAA O=C(O)Cn1c(=O)c2cc3c(=O)n(CC(=O)O)c(=O)c3cc2c1=O 2464617 LSPZLZHCMOLECK-UHFFFAOYSA-N 332.224 -1.918 0 50 EAAA CC1(C)C(=O)NC(=O)N1CC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O 218444246 NCIMAGWRFMCHTL-RKDXNWHRSA-N 343.336 -1.308 0 50 EAAA O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O 4533552 XALREVCCJXUVAL-WDHZHIADSA-N 348.208 -2.152 0 50 EAAA OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(O)CO)[C@H](O)[C@@H](O)[C@@H]1O 6569133 SEWFWJUQVJHATO-UGDNZRGBSA-N 342.297 -5.396 0 50 EAAA COC(=O)CN(CCN(CC(=O)OC)CC(=O)OC)CC(=O)OC 19798451 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2325899952 GCLUACFTFGVFFD-GRYCIOLGSA-N 342.392 -1.359 0 50 EAAA OC[C@H]1O[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 12358861 CZMRCDWAGMRECN-DJHAAKORSA-N 342.297 -5.396 0 50 EAAA C[C@H]1CN(C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)C[C@@H](C)O1 91595447 PSOMUHZHCVZMTG-XJFOESAGSA-N 338.412 -1.151 0 50 EAAA O=C(CCn1ccc(=O)[nH]c1=O)N[C@@H]1COCC[C@@H]1OCCO 219019368 VZTWNUGPRMTISI-MNOVXSKESA-N 327.337 -1.791 0 50 EAAA Cn1[nH]c(C(=O)N[C@]2(C)CCN(C(=O)c3csnn3)C2)nc1=O 1875407193 UUWRFRCMLMKUJM-GFCCVEGCSA-N 337.365 -1.006 0 50 EAAA O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)cc1F 12503902 HFEKDTCAMMOLQP-QYNIQEEDSA-N 326.173 -1.567 0 50 EAAA CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1c[nH]nc1-n1cnnn1 67756795 RVSKPOVYKGXPHT-KOLCDFICSA-N 347.383 -1.204 0 50 EAAA Cn1ncc(N2CC[C@H](CNC(=O)CN3C(=O)CNC3=O)C2)cc1=O 72161728 ZGWPBBBJRLYPFQ-SNVBAGLBSA-N 348.363 -1.725 0 50 EAAA CCC(=O)N1CC[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 268599965 WNBRUROFQWHGGG-VIFPVBQESA-N 344.393 -1.627 0 50 EAAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cnn(C)c3OC)C2)C1 685943340 ZJYJKGWVAGALBI-VIFPVBQESA-N 335.364 -1.152 0 50 EAAA CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O 8076118 GMSXMADYKTYBCP-KKZNHRDASA-N 330.385 -1.286 0 50 EAAA COCC(=O)N1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21 77470102 IEBJIBUROJISKG-NWDGAFQWSA-N 342.421 -1.124 0 50 EAAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2n(n1)CCN(C)C2=O 1857672629 UYUOCGTUQUFDQI-SNVBAGLBSA-N 349.347 -1.528 0 50 EAAA O=C(O)[C@H]1CN(C(=O)CCc2cn[nH]c2)CCN(C(CO)CO)C1 97757811 VYUNRYRDLKVOPL-GFCCVEGCSA-N 340.380 -1.460 0 50 EAAA C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 247539703 YGFHSQDXFXUMHT-MNOVXSKESA-N 342.421 -1.059 0 50 EAAA CCS(=O)(=O)NCC(=O)N1CCC[C@@H]1CS(=O)(=O)NC 330489925 MXKGQJSQSUUFKY-SECBINFHSA-N 327.428 -1.534 0 50 EAAA CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2O 245232339 SROWMOMOKMQMBI-SJEANOPLSA-N 332.397 -3.233 0 50 EAAA biogenic NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1cnn2c1C[C@H](N)CC2 2325840817 RXLGADYTNSITOV-SSDOTTSWSA-N 346.351 -1.653 0 50 EAAA OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 3985981 OESBDSFYJMDRJY-BAYCTPFLSA-N 337.336 -1.361 0 50 EAAA investigational Cn1nnc(C(=O)N2CCC[C@H]2CNC(=O)[C@]2(C)CNC(=O)C2)c1N 1875406358 BUJSVANQTCRBBE-VFZGTOFNSA-N 349.395 -1.356 0 50 EAAA Nc1nnnn1CC(=O)N1CCN(C2CCOCC2)C[C@@H](O)C1 97637955 RCDRVRDQGBMATK-LLVKDONJSA-N 325.373 -2.061 0 50 EAAA CCOCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCNC(=O)C2)[C@@H]3C1=O 77438570 KUAMHCQUGNNZBZ-DPYKFYPSSA-N 349.387 -1.237 0 50 EAAA COc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 247905932 SJRUVBHXSMWXEB-KSSYENDESA-N 330.293 -1.185 0 50 EAAA O=c1nc[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 25757707 DMJWGQPYNRPLGA-CMEPRQAFSA-N 330.193 -1.106 0 50 EAAA biogenic C[C@@H]1O[C@@H]2[C@@H](O[C@H]1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O 5377091 SEBBDRQFFCYNBS-AXTSPUMRSA-N 328.412 -1.001 0 50 EAAA CC(=O)N1CCN(c2cncc(C(=O)N3CCOCC3)n2)C[C@H](O)C1 97137255 FNXVBRFCCYFGSD-CYBMUJFWSA-N 349.391 -1.022 0 50 EAAA CN(C)C(=O)CN1CCCN(C(=O)CCNS(C)(=O)=O)CC1 952983336 KIOCCLVQLBIUTC-UHFFFAOYSA-N 334.442 -1.452 0 50 EAAA CCOCCNC(=O)CN1C[C@@H](O)[C@H](NC(=O)[C@@]23COC[C@@H]2C3)C1 1193095852 XWULUZMROCQVCV-VLXAULBPSA-N 341.408 -1.663 0 50 EAAA O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 8306489 XCAXTILLADBPII-HFXAWCPLSA-N 347.125 -1.506 0 50 EAAA O=C(C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)NC(CO)CO 72170545 ZKJJTCJRIHBFAQ-MRXNPFEDSA-N 347.415 -1.186 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)Cn1cccnc1=O 1704298005 ZXZQDBKOXNNUQI-QWRGUYRKSA-N 344.393 -1.734 0 50 EAAA CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C2O 245232340 SROWMOMOKMQMBI-WTBFEBJASA-N 332.397 -3.233 0 50 EAAA biogenic OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO 197960448 VQHSOMBJVWLPSR-MDKANVAPSA-N 344.313 -5.761 0 50 EAAA COC(=O)C1(CS(=O)(=O)N2CCNS(=O)(=O)CC2)CC1 1875318756 VLYOKQPCCUMPNR-UHFFFAOYSA-N 326.396 -1.496 0 50 EAAA Cn1c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc(=O)n(C)c1=O 97436751 LGNUOHYDYAIVKK-NSHDSACASA-N 346.343 -1.384 0 50 EAAA COCCN1CCN(C[C@@H]2[C@H]3CNC[C@H]32)[C@H]2CS(=O)(=O)C[C@H]21 102783271 WCLXWLDBBRMQHI-FQKPHLNHSA-N 329.466 -1.119 0 50 EAAA COC(=O)c1scc(C)c1S(=O)(=O)NCC(O)(CO)CO 1775992454 ZNRDFSYTKSFPDE-UHFFFAOYSA-N 339.391 -1.163 0 50 EAAA O=C(N[C@@H]1CN(C(=O)Cn2cnnn2)CC[C@H]1O)C1CCOCC1 1857668500 BKFFUEJIWSYIRL-VXGBXAGGSA-N 338.368 -1.822 0 50 EAAA CC(C)CCN1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1 72170232 MOKUJAZPKLUBOH-LLVKDONJSA-N 338.412 -1.007 0 50 EAAA O=C(O)[C@@]12CN(CCO)C[C@@H]1CN(S(=O)(=O)N1CCOCC1)C2 91305167 VFKJLXGJADILIC-DGCLKSJQSA-N 349.409 -2.126 0 50 EAAA NC(=O)COc1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2O)cc1 220627798 UUJSPOHLEGQDED-VXGBXAGGSA-N 330.362 -1.021 0 50 EAAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)Cn2nnnc2N)[C@H]2CCO[C@H]21 220076564 BOTJCUOBDCPIOD-VCGXYPBASA-N 331.358 -2.923 0 50 EAAA O=C(CN1C(=O)CNC1=O)N1CCN(c2ccc3nccn3n2)CC1 299777368 MUGZUIPRZSGHJI-UHFFFAOYSA-N 343.347 -1.070 0 50 EAAA C[C@]1(O)CCN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]1O 96132501 VLSCCUGHAHUCTQ-BBRMVZONSA-N 335.408 -1.057 0 50 EAAA CN(CCn1cccn1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 111356812 YRAWATBUZLXYPW-UHFFFAOYSA-N 327.366 -1.399 0 50 EAAA COC(=O)[C@@]1(CNC(=O)CS(C)(=O)=O)C[C@@H]1S(C)(=O)=O 1363834151 XZHWDDDOVWMHLC-OIBJUYFYSA-N 327.380 -1.877 0 50 EAAA CN(C)S(=O)(=O)C[C@H]1CN(Cc2nc3ncccn3n2)C[C@@H]1O 1616070738 WQNUBVNIFDUMSL-MNOVXSKESA-N 340.409 -1.192 0 50 EAAA Cn1cnc2nc(=NCCS(=O)(=O)N3CCOCC3)[nH]cc21 2356167673 XMPYBGJGHLRGCL-UHFFFAOYSA-N 326.382 -1.141 0 50 EAAA CCS(=O)(=O)N1C[C@@H]2CN(Cc3nncn3C)C[C@]2(C(=O)O)C1 96130443 OXQDCSDWYZNDHP-GWCFXTLKSA-N 343.409 -1.017 0 50 EAAA CS(=O)(=O)N1CCC[C@H](NC(=O)[C@@H]2CN3CCCN2CC3)C1 408028482 DVMQISNQEBTCNG-STQMWFEESA-N 330.454 -1.084 0 50 EAAA Cn1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc(=O)n(C)c1=O 97696411 CRZNEHQJRAYJDU-UHFFFAOYSA-N 344.393 -1.762 0 50 EAAA NC(=O)c1cn2c(n1)CCN(S(=O)(=O)C[C@@H]1COCCO1)CC2 1875245119 KVEYVGABSHOJGV-JTQLQIEISA-N 344.393 -1.415 0 50 EAAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1c[nH]nc1-n1cnnn1 67742224 RVSKPOVYKGXPHT-ONGXEEELSA-N 347.383 -1.204 0 50 EAAA O=C1NCC(=O)N2CCN(S(=O)(=O)NCc3ccccc3)C[C@H]12 72143428 NPWIZODGZJPRPS-GFCCVEGCSA-N 338.389 -1.336 0 50 EAAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NC(CO)CO 72173886 UYYMHAUKRUEMNO-AWEZNQCLSA-N 339.367 -1.014 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1c[nH]c(=O)cn1 1704338211 OPKGVAIJGXFGAJ-WPRPVWTQSA-N 330.366 -1.594 0 50 EAAA Cn1cc(C(=O)N2CCN(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 77406109 IDUPMJNEOPOBPB-MNOVXSKESA-N 342.377 -1.572 0 50 EAAA Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 22052996 VJUPMOPLUQHMLE-FTWQFJAYSA-N 346.141 -1.218 0 50 EAAA biogenic,in-vitro CNC(=O)CN1CCN(C(=O)[C@H]2COCCN2CC(F)F)CC1 225392157 PQVKQTCKHJBGBB-LLVKDONJSA-N 334.367 -1.158 0 50 EAAA CS(=O)(=O)N1C[C@H]2CNC[C@@]2(C(=O)NCCN2CCCC2=O)C1 65452419 DXAGGKLRFMQVRK-BXUZGUMPSA-N 344.437 -1.794 0 50 EAAA Cn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@]3(CO)C2)c(=O)n(C)c1=O 1772711817 XLKWWOHFHLDQLO-TVQRCGJNSA-N 344.393 -2.714 0 50 EAAA O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31308912 RJPPRBMGVWEZRR-WTZPKTTFSA-N 342.297 -5.553 0 50 EAAA in-vitro Cc1nnnn1CC(=O)N1CCNC[C@H]1C(=O)NCc1ccccn1 72144449 LYIVUTGXWARUNI-ZDUSSCGKSA-N 344.379 -1.507 0 50 EAAA CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3nccn4nnnc34)C2)C1 685941517 YMBHYBXDQKRABI-VIFPVBQESA-N 330.352 -1.355 0 50 EAAA CN1C[C@@H]2CNC[C@]2(C(=O)N2CCN(CCn3cncn3)CC2)C1 1565529261 VVZMNCKTHKGWND-HOCLYGCPSA-N 333.440 -1.427 0 50 EAAA NS(=O)(=O)c1ccc(C(=O)N[C@H]2CCO[C@H](CO)[C@H]2O)cc1 1857708636 DXTDNOSDGIQKHK-TUAOUCFPSA-N 330.362 -1.426 0 50 EAAA O=C(c1c[nH]nc1-n1cnnn1)N1CCC[C@]2(CNCC[C@@H]2O)C1 2356154261 OTWHONMRACOZDC-FZMZJTMJSA-N 332.368 -1.038 0 50 EAAA Cc1cn(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c(=O)[nH]c1=O 219933623 AWDAHELARWWVDJ-ZJUUUORDSA-N 341.320 -1.780 0 50 EAAA CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cc(=O)[nH]c(=O)[nH]1 222672425 LJGPQJKRDHUWCZ-MNOVXSKESA-N 326.353 -1.471 0 50 EAAA O=C1CNCCN1[C@@H]1CCCN(S(=O)(=O)[C@@H]2CCCNC2)C1 923633941 LLHOLNFHIFFDFO-CHWSQXEVSA-N 330.454 -1.036 0 50 EAAA O=C(CCN1CCCO1)N1CCN(c2cc(=O)[nH]cn2)C[C@H](O)C1 97463444 HJHZQSPGHUYSPO-LBPRGKRZSA-N 337.380 -1.193 0 50 EAAA O=C1O[C@H]([C@@H](O)CO)C(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 103536116 MLSJBGYKDYSOAE-DNYNHWTLSA-N 338.265 -4.149 0 50 EAAA biogenic,in-vitro CC(C)N1CC[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O 265133040 NOXFBXRZOLLTDI-SECBINFHSA-N 344.393 -1.628 0 50 EAAA CNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1C(=O)NC 247929481 FGYOREMPAKONCG-SFSQQAFGSA-N 344.324 -3.425 0 50 EAAA C[C@H](NS(C)(=O)=O)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 408119315 GJYJGCZRCZWCKA-IUCAKERBSA-N 327.428 -1.584 0 50 EAAA COc1ccc(=N[C@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)[nH]n1 1875398818 FUYDOXIUFHBYSH-JTQLQIEISA-N 332.364 -1.005 0 50 EAAA CN(CC(=O)NCCSc1nnnn1C)[C@@H]1CCS(=O)(=O)C1 299792655 HIGDSQJSJDQXQM-SECBINFHSA-N 348.454 -1.463 0 50 EAAA O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(CCO)C(=O)[C@H]34)[C@H]2C(=O)N1CCO 239321955 IYRBGBHQRCADLS-SQJYRNMJSA-N 334.328 -2.011 0 50 EAAA CC(=O)N[C@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 4043193 MWTICEOAAHFYLT-KJWHEZOQSA-N 325.317 -1.178 0 50 EAAA biogenic,in-vitro COc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 247905941 SJRUVBHXSMWXEB-RXGFPQBGSA-N 330.293 -1.185 0 50 EAAA CNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1C(=O)NC 247929478 FGYOREMPAKONCG-NIZGACRTSA-N 344.324 -3.425 0 50 EAAA O=C(NCc1ccccn1)[C@@H]1CNCCN1C(=O)CN1CCOC1=O 72147328 WVYGTJXOLYIONU-ZDUSSCGKSA-N 347.375 -1.050 0 50 EAAA O=C(CS(=O)(=O)C[C@@H]1CCCO1)N[C@]1(c2nn[nH]n2)CCOC1 1875406023 UZVPBUPXQMJQOE-JOYOIKCWSA-N 345.381 -1.475 0 50 EAAA C[C@@](O)(CNC(=O)CCNS(=O)(=O)c1cccnc1)C(=O)O 262346220 DJDJGAUTKDCTBI-GFCCVEGCSA-N 331.350 -1.298 0 50 EAAA CN(C)C(=O)CO[C@H]1COCC[C@@H]1NC(=O)c1cnc(O)nc1O 1565511293 BIGPCHIABVSCSX-UWVGGRQHSA-N 340.336 -1.120 0 50 EAAA OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 13815105 CZMRCDWAGMRECN-ZFXMCZATSA-N 342.297 -5.396 0 50 EAAA CN1C[C@H]2CNC[C@@]2(C(=O)NCCS(=O)(=O)N2CCCC2)C1 65527408 WBOGNMIZIKJAMR-TZMCWYRMSA-N 330.454 -1.321 0 50 EAAA Cn1c(C(=O)N2CCC[C@H](CS(C)(=O)=O)C2)cc(=O)n(C)c1=O 952986336 LCGSPEMDAWPALP-JTQLQIEISA-N 343.405 -1.019 0 50 EAAA CN1CCn2nc(C(=O)N3CCO[C@H](c4nnnn4C)C3)cc2C1=O 2100545048 OPKPERBHVDUWJI-NSHDSACASA-N 346.351 -1.294 0 50 EAAA CC(C)[C@H]1CN(CCCO)C[C@@H]1NC(=O)CN1C(=O)CNC1=O 91494319 RCDISJREWJJMRN-NEPJUHHUSA-N 326.397 -1.007 0 50 EAAA CCN(CC)C(=O)Cn1cc(C(=O)NC[C@H]2CCNC[C@@H]2O)nn1 216895246 AZFKKEWTLDCFMS-YPMHNXCESA-N 338.412 -1.153 0 50 EAAA O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 242718245 XHCADAYNFIFUHF-MYBUGEPTSA-N 340.284 -1.323 0 50 EAAA biogenic,in-vitro NC(=O)CN1CCC[C@H](C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)O)C1 1616098357 PJPLWIYOQITJPX-SRVKXCTJSA-N 343.380 -1.441 0 50 EAAA O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 31166226 NPAQHLFPEOMKAL-UXXRCYHCSA-N 328.317 -1.219 0 50 EAAA biogenic,in-vitro CCn1cc(S(=O)(=O)N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)cn1 72469054 PWWQAPGZXLGSKJ-JOYOIKCWSA-N 328.350 -1.276 0 50 EAAA C=CC(=O)N1CC(O)(CNC(=O)[C@H]2CC(c3cnn(C)c3)=NO2)C1 1875389130 CZCJXZCKSNIZFE-GFCCVEGCSA-N 333.348 -1.211 0 50 EAAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cnn(C)c3OC)C2)C1 685943339 ZJYJKGWVAGALBI-SECBINFHSA-N 335.364 -1.152 0 50 EAAA Nc1nc2c(ncn2[C@@H]2C[C@@H](OP(=O)(O)O)[C@H](CO)O2)c(=O)[nH]1 2522482 QQMSZHORHNORLP-SRQIZXRXSA-N 347.224 -1.541 0 50 EAAA biogenic O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 25663149 OTXTVZCNOLCXPB-KIJLLGNVSA-N 343.332 -2.766 0 50 EAAA CCN1C[C@]2(C(=O)O)CN(S(=O)(=O)N3CCOCC3)C[C@@H]2C1=O 216841209 MUZAKKPHFPNBID-MFKMUULPSA-N 347.393 -1.572 0 50 EAAA NCC[C@@H]1CN(c2cnn(CCCn3cnnn3)c(=O)c2)CCO1 72143225 LCSHSRRMKORMNP-CYBMUJFWSA-N 334.384 -1.126 0 50 EAAA NC(=O)c1cnc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cn1 1857734881 WWBDUYHSDLUUHQ-DCAQKATOSA-N 335.364 -1.471 0 50 EAAA CNC(=O)c1ccc(=N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)[nH]n1 2356168725 CRIFSZMNEVSGRS-ONGXEEELSA-N 343.409 -1.424 0 50 EAAA O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1O 4533545 DMJWGQPYNRPLGA-DEGSGYPDSA-N 330.193 -1.106 0 50 EAAA biogenic Cc1nnc2n1C[C@H](CN(C)C)N(C(=O)CN1CCOCC1=O)C2 685943516 XSZZHBZYDDHZGQ-LBPRGKRZSA-N 336.396 -1.282 0 50 EAAA O=C1NC(=O)N2CCN(c3ncnc4c3ncn4C(CO)CO)C[C@@H]12 2325759790 MGMFSDXPIQESDH-VIFPVBQESA-N 347.335 -1.908 0 50 EAAA COCc1nc(CNC(=O)C[C@@H]2COCCN2S(C)(=O)=O)no1 72422576 YUZZRJZZBMGDKH-SECBINFHSA-N 348.381 -1.117 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(O)nc(O)n2)C[C@@H]1O 1857720408 SQFCVEWALCHPGI-WPRPVWTQSA-N 332.382 -1.428 0 50 EAAA O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F 6524115 HFEKDTCAMMOLQP-XVMARJQXSA-N 326.173 -1.567 0 50 EAAA in-vitro COC(=O)c1cc2n(n1)CCN(C(=O)[C@@H](C)NS(C)(=O)=O)C2 65386994 JDWKMAKUBIBTQB-MRVPVSSYSA-N 330.366 -1.050 0 50 EAAA C=Cc1ccccc1CN(C)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 34064751 BSEMPFIDRGARDL-LJIZCISZSA-N 327.377 -1.484 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(c2ncccc2C(N)=O)C[C@H]1O 1529120781 JTOFDCGNPBNXLO-GXSJLCMTSA-N 328.394 -1.131 0 50 EAAA COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)cc1 14731580 RTJOUVJDBMHUIU-DRZSPHRISA-N 333.344 -1.115 0 50 EAAA COCCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77321399 AAXCWOMQGNRBMT-NEPJUHHUSA-N 347.437 -1.579 0 50 EAAA CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C[C@H](O)CO)CC2 91624682 CEKBGFVPQNNCCN-NSHDSACASA-N 344.437 -1.128 0 50 EAAA C=CC(=O)N1CC(O)(CNC(=O)c2cc3n(n2)C[C@H](C)NC3=O)C1 1875389697 YSRDXFGFVVVZEM-VIFPVBQESA-N 333.348 -1.496 0 50 EAAA CCOCCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77378474 YTKMXWIGONZYMW-QWHCGFSZSA-N 333.454 -1.106 0 50 EAAA OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4097489 HIWPGCMGAMJNRG-BTLHAWITSA-N 342.297 -5.397 0 50 EAAA in-vitro COc1cccn(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O 95504188 QLZPJACUXBTVHN-UHFFFAOYSA-N 329.378 -1.039 0 50 EAAA Cn1cc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c(O)nc1=O 1857735915 DGNTXNAOQKZZIY-DCAQKATOSA-N 338.364 -1.560 0 50 EAAA CNC(=O)C[C@H]1C(=O)NCCN1Cc1cnc(N2CCOCC2)nc1 67654425 YGGNNZFGFGGYJM-ZDUSSCGKSA-N 348.407 -1.250 0 50 EAAA CS(=O)(=O)N1C[C@H]2CN(CCCn3cnnn3)C[C@@]2(C(=O)O)C1 96163185 YIIVKUXWHLXTNG-ZYHUDNBSSA-N 344.397 -1.659 0 50 EAAA NC(=O)C(F)(F)[C@@]1(O)CCN(C(=O)c2n[nH]c3c2CNCC3)C1 2325876461 WICXIOKBKFCPGI-GFCCVEGCSA-N 329.307 -1.247 0 50 EAAA NC(=O)CN1CCC[C@@H](C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)C1 952872562 PJPLWIYOQITJPX-IJLUTSLNSA-N 343.380 -1.441 0 50 EAAA CC(C)(O)CC(=O)NC[C@@H]1C[C@H]2COC[C@H]2N1C(=O)C1(O)COC1 2325899953 GCLUACFTFGVFFD-SDDRHHMPSA-N 342.392 -1.359 0 50 EAAA CC(=O)N1CCN(c2cncc(C(=O)N3CCOCC3)n2)C[C@@H](O)C1 97137261 FNXVBRFCCYFGSD-ZDUSSCGKSA-N 349.391 -1.022 0 50 EAAA Cn1cc(S(=O)(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)c(=O)n(C)c1=O 1857674494 KTEZLEUCIQGMNS-JGVFFNPUSA-N 328.350 -2.407 0 50 EAAA O=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O 8614393 GRSZFWQUAKGDAV-HUEBKHCJSA-N 348.208 -2.152 0 50 EAAA biogenic,in-vitro CN(CCO)C[C@@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)C[C@@H]1CO 91819744 IMIUKUZPCABWRA-VXGBXAGGSA-N 342.396 -2.129 0 50 EAAA NCCN1C(=O)CC[C@H]2CN(C(=O)Cn3nc(O)ccc3=O)CC[C@H]21 72435079 RVHJSHULRQKYJR-NWDGAFQWSA-N 349.391 -1.253 0 50 EAAA NC(=O)c1cn(CCC(=O)N[C@@H]2[C@H]3CCCCN[C@H]32)c(=O)nc1O 1875347802 XJQBRKKHUFJDTQ-XXILOJSOSA-N 335.364 -1.305 0 50 EAAA OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 1857524319 CZMRCDWAGMRECN-NQDOVTBYSA-N 342.297 -5.396 0 50 EAAA CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C2=O 19320965 RNZZLJJRTGHUGN-LBUIGKIFSA-N 330.381 -3.025 0 50 EAAA biogenic COc1ccnc(N2CCN(C(=O)c3cn(C)c(=O)[nH]c3=O)CC2)n1 215022886 PCYLLRRBWXUSTI-UHFFFAOYSA-N 346.347 -1.165 0 50 EAAA O=c1nc(O)[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 25757988 AAUQFLOPCIXUSK-PXMDKTAGSA-N 346.192 -1.401 0 50 EAAA CCc1n[nH]c(SCC(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)n1 67713181 IIJPBZARRRLJFI-YUMQZZPRSA-N 338.393 -1.325 0 50 EAAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc2n(n1)CCN(C)C2=O 1857678337 VXFTYXXTPLIJBO-MWLCHTKSSA-N 342.377 -1.490 0 50 EAAA O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O 12502212 XPYBSIWDXQFNMH-PUFIMZNGSA-N 340.114 -3.143 0 50 EAAA biogenic O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1 2468869 RGWJKANXFYJKHN-UHFFFAOYSA-N 339.348 -2.147 0 50 EAAA in-vitro COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13132552 SFLMUHDGSQZDOW-FAOXUISGSA-N 342.344 -1.121 0 50 EAAA endogenous,in-man C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 28536388 VELYAQRXBJLJAK-MDKOJBCNSA-N 348.348 -2.579 0 50 EAAA biogenic COCCCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77540393 CKTPPSMBTHENRC-QWHCGFSZSA-N 333.454 -1.106 0 50 EAAA Cn1cc(S(=O)(=O)N[C@H]2CCCN3CCC[C@@H]23)c(=O)n(C)c1=O 1772819598 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-1.082 0 50 EAAA Cc1nnnn1CC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21 426563243 ISOACXXSOBJSGG-XFMPKHEZSA-N 337.380 -1.004 0 50 EAAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2ccc(=O)n(C)c2)C[C@@H]1O 1616079450 UTCYTMAJGMTPHY-NEPJUHHUSA-N 343.405 -1.290 0 50 EAAA NCCCC[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)O 5605736 MVORZMQFXBLMHM-MNOVXSKESA-N 340.384 -1.906 0 50 EAAA in-man CN(C)C(=O)NCCN(C)c1ncnc2c1ncn2C[C@@H](O)CO 1857527886 YTCQYRBLVJOBTH-SNVBAGLBSA-N 337.384 -1.113 0 50 EAAA OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253497437 HDTRYLNUVZCQOY-AQDGKXAZSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCn2c(C(N)=O)cnc2C1 67491205 VQBIYTLTBZMKMB-SECBINFHSA-N 341.393 -1.252 0 50 EAAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)Cc2cnccn2)[C@H]2CCO[C@H]21 219929854 JNCCJQJPQJFPEH-GWNIPJSYSA-N 326.378 -1.160 0 50 EAAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2coc(CN)n2)C[C@@H]1O 1616068918 BFOYWAFWVGGIRS-SCZZXKLOSA-N 332.382 -1.542 0 50 EAAA CS(=O)(=O)NCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1 72435831 LFPOQFBSIWDIMS-NWDGAFQWSA-N 347.437 -1.243 0 50 EAAA N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@H](O)[C@H](N)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O 255997144 QLTSDROPCWIKKY-ZUZMEERVSA-N 340.329 -5.464 0 50 EAAA CN1CC2(CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)OCC1=O 1772818218 AMOKKEMOCKLWKT-JTQLQIEISA-N 338.364 -1.176 0 50 EAAA CCn1ncc(C(=O)N2C[C@H](NC(=O)CCc3cnc[nH]3)[C@H](O)C2)n1 1875328941 UFUKTQOTKGSOGM-QWHCGFSZSA-N 347.379 -1.045 0 50 EAAA CC1(C)CN(CCNC(=O)[C@@H]2CS(=O)(=O)CC23CNC3)CCO1 888096925 VXCXJHOEAIMKRV-LBPRGKRZSA-N 345.465 -1.152 0 50 EAAA CC[C@@H](NC(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21)c1nn[nH]n1 1776002456 CRZQDDSZPOVUNQ-SECBINFHSA-N 346.351 -1.181 0 50 EAAA Cn1c(=O)c2c(nc(Br)n2C[C@H](O)CO)n(C)c1=O 164053 JYPDPXFFZDJFKZ-YFKPBYRVSA-N 333.142 -1.451 0 50 EAAA Cc1nc(C)n(CCNC(=O)c2cn(CCN3CCNCC3)nn2)n1 77470181 UPDHKRXFCCLQHD-UHFFFAOYSA-N 347.427 -1.178 0 50 EAAA NC(=O)c1cncc(N2CCN(C(=O)c3cc(O)no3)C[C@H](O)C2)n1 97744971 VJMWDTRMTBOPFT-MRVPVSSYSA-N 348.319 -1.408 0 50 EAAA CS(=O)(=O)Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] 101172228 QCXMDZQSQFEQKQ-UHFFFAOYSA-N 341.345 -1.627 0 50 EAAA CN1CCN(CC(=O)N2CCN(CC(F)(F)F)C(=O)C2)CC1=O 329218378 RRGJANHQROLPSD-UHFFFAOYSA-N 336.314 -1.007 0 50 EAAA CC1(Cn2cc(C(=O)N3C[C@H](CO)O[C@@H](CO)C3)nn2)COC1 2325848503 HWYSKLCIGCUQLM-GHMZBOCLSA-N 326.353 -1.491 0 50 EAAA Cn1c(=O)c2c(ncn2CC(=O)N[C@@H]2CCSC2=O)n(C)c1=O 318400 SZDGURNLRCRQDP-SSDOTTSWSA-N 337.361 -1.418 0 50 EAAA biogenic CN(CCC(=O)N[C@H]1CCOC[C@@H]1OCC(=O)O)S(C)(=O)=O 1615752132 LBAXCBSEQQKRSV-UWVGGRQHSA-N 338.382 -1.357 0 50 EAAA COC(=O)N[C@@H](C)C(=O)N1CCCN(C(=O)Cn2cnnn2)CC1 1772709945 KWHIAJMZDWKJCJ-JTQLQIEISA-N 339.356 -1.522 0 50 EAAA Nc1cc(C(=O)NC[C@H](O)CO)cc(C(=O)NC[C@H](O)CO)c1 3882544 XOZGAPXHJKSZCU-RYUDHWBXSA-N 327.337 -2.565 0 50 EAAA CCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)CO)C2=O 239338865 LIIQHDIBQVFXHJ-WETVXJNFSA-N 342.436 -1.216 0 50 EAAA biogenic CN(C)Cc1nnc([C@H]2C[C@H](NC(=O)CN3C(=O)CNC3=O)C2)n1C 244874248 WXGMIEBDHRYVQW-MGCOHNPYSA-N 349.395 -1.209 0 50 EAAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1Nc1cc2nncn2c(N)n1 1565511093 FAQIILRFWDKETG-AOCCWBLSSA-N 339.381 -1.177 0 50 EAAA CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)O 2558721 PPINMSZPTPRQQB-UMNHJUIQSA-N 342.396 -1.334 0 50 EAAA CS(=O)(=O)N1C[C@H]2CNC[C@@]2(C(=O)NCCc2c[nH]cn2)C1 65458825 AKKKXORQOGMRKA-ZWNOBZJWSA-N 327.410 -1.451 0 50 EAAA O=c1[nH]c2ccc(S(=O)(=O)N[C@@H]3CCOC[C@H]3O)cc2[nH]c1=O 220215257 CJRROPBFLJIFNT-MWLCHTKSSA-N 341.345 -1.356 0 50 EAAA NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1ccc2nnnn2c1 2325840830 SFEOOJKRLNMLNU-UHFFFAOYSA-N 329.280 -1.685 0 50 EAAA CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 32497794 FRTWKOLYVFIGCZ-CYBMUJFWSA-N 348.469 -1.047 0 50 EAAA OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253532687 JCQLYHFGKNRPGE-DGQINIGGSA-N 342.297 -5.396 0 50 EAAA in-vitro Cc1cc(=O)[nH]c(NCCNC(=O)CN2C(=O)NC(C)(C)C2=O)n1 223093082 LAVYCZPWXXCBRA-UHFFFAOYSA-N 336.352 -1.063 0 50 EAAA OC[C@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1857776275 DLRVVLDZNNYCBX-SGWXGBJLSA-N 342.297 -5.397 0 50 EAAA NC(=S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 1427871 MJOBNDFUSRVHSP-UHFFFAOYSA-N 340.413 -1.295 0 50 EAAA Cc1nnnn1CCC(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704329329 QZHHEYDVVKLNFT-WDEREUQCSA-N 346.413 -1.606 0 50 EAAA COCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 20026452 UWBLJIVTBWPKPA-UHFFFAOYSA-N 337.380 -1.088 0 50 EAAA COc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 247905938 SJRUVBHXSMWXEB-QNWJLWSRSA-N 330.293 -1.185 0 50 EAAA N=C(N)NCCC[C@@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O 3922524 IYMAXBFPHPZYIK-RQJHMYQMSA-N 346.344 -3.263 0 50 EAAA biogenic CN(C)S(=O)(=O)CCNC(=O)c1cn(C[C@@H]2CCCNC2)nn1 67819126 OZBMOTLWAUWECZ-LLVKDONJSA-N 344.441 -1.101 0 50 EAAA CCO[C@@H](CN)CNCCN1CCN(C[C@H](CN)OCC)CC1 1875271287 VLHHWFGIEQHNGE-HOTGVXAUSA-N 331.505 -1.079 0 50 EAAA C[C@H](CNC(=O)CCc1nc[nH]n1)CNC(=O)Cn1cccnc1=O 1875337530 XEKYMLGUEKHVSR-LLVKDONJSA-N 347.379 -1.137 0 50 EAAA O=C(CN1C(=O)CNC1=O)NCc1cc(N2CCOCC2)ncn1 72475541 GWVABEHOXZTESS-UHFFFAOYSA-N 334.336 -1.519 0 50 EAAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)C1=NNC(=O)CC1 1074513804 YSDPXVJIURFMFU-AOCCWBLSSA-N 330.366 -1.926 0 50 EAAA Cc1nn(CC(=O)NCCCC(=O)NCCC(=O)O)c(=O)n1C 1875304086 ZIDOAFRCBLRUNB-UHFFFAOYSA-N 327.341 -1.622 0 50 EAAA CS(=O)(=O)N1C[C@@H]2CN(CCCn3cnnn3)C[C@]2(C(=O)O)C1 1073325852 YIIVKUXWHLXTNG-JQWIXIFHSA-N 344.397 -1.659 0 50 EAAA CNC(=O)C[C@@]1(O)CCCN(C(=O)CN2CCN(C)C(=O)C2)C1 644038577 OHOOAIKFYPCYEB-HNNXBMFYSA-N 326.397 -1.750 0 50 EAAA COC1CCN(S(=O)(=O)N2C[C@H]3CNC[C@@]3(C(=O)O)C2)CC1 91586149 FKWCEYVCXBXOPT-ZWNOBZJWSA-N 333.410 -1.052 0 50 EAAA NS(=O)(=O)c1ccc(CCNC[C@]2(O)CNCCOC2)cc1 77537289 ODFIJWBDBFYTTR-AWEZNQCLSA-N 329.422 -1.183 0 50 EAAA O=C(NCc1ccccn1)[C@H]1CNCCN1C(=O)CN1CCOC1=O 72147329 WVYGTJXOLYIONU-CYBMUJFWSA-N 347.375 -1.050 0 50 EAAA Cc1cc(C)n(CC(=O)N2CCO[C@@H](c3nnnn3C)C2)c(=O)n1 2100480894 SXIMAKZREUEFHO-LLVKDONJSA-N 333.352 -1.016 0 50 EAAA O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 13542698 LJFYQZQUAULRDF-FDGSXQGBSA-N 326.301 -1.037 0 50 EAAA biogenic,in-vitro Cn1ncc(N2CCO[C@@H](CCNC(=O)Cn3cncn3)C2)cc1=O 23158851 MSUDDZLTPUIDQK-ZDUSSCGKSA-N 347.379 -1.217 0 50 EAAA Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]3[C@H]2O)c(=O)[nH]1 33494013 ZOOGRGPOEVQQDX-FJFJXFQQSA-N 345.208 -1.524 0 50 EAAA biogenic,in-vitro Cc1nnnn1CC(=O)N1C[C@@H](CO)C[C@H](CN2CCOCC2)C1 91830943 HWCFVRZDPZGHEV-KGLIPLIRSA-N 338.412 -1.229 0 50 EAAA CN(C[C@H](O)CNS(=O)(=O)O)C[C@H](O)CN1CCCCC1 43193701 YCKLEKYAPAYKMV-NEPJUHHUSA-N 325.431 -1.482 0 50 EAAA CN(C)[C@H]1CCN(Cc2cn(C)nc2C(=O)NCCn2cnnn2)C1 952888679 VHWQFTIGADFQRM-ZDUSSCGKSA-N 347.427 -1.028 0 50 EAAA COCCO[C@@H]1CCCN(C(=O)C(=O)N2CCNC[C@H](O)C2)C1 2325774511 RKYGHBUTFQFRMR-QWHCGFSZSA-N 329.397 -1.567 0 50 EAAA O=c1[nH]cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCC2CC2)c(=O)[nH]1 223194646 IKEZDYKGRQNQKR-NXEZZACHSA-N 345.377 -1.074 0 50 EAAA CCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O 245254825 CHLXQBZFVSOSDK-PNWSPJMESA-N 344.408 -2.635 0 50 EAAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1CCO)[C@H]1C(=O)N(CCO)C(=O)[C@H]31 239321953 IYRBGBHQRCADLS-IXXAWXHISA-N 334.328 -2.011 0 50 EAAA Cn1c(=O)c2nc(CCC(=O)NCC(=O)O)c(=O)[nH]c2n(C)c1=O 1775997821 SASGQISFFILOEY-UHFFFAOYSA-N 337.292 -2.546 0 50 EAAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cn2c(n1)CCNCC2 1857715374 OSEUWLZBAHAKIF-GHMZBOCLSA-N 328.394 -1.429 0 50 EAAA O=C(O)CCNC(=O)CCCCCNC(=O)[C@H]1CCS(=O)(=O)N1 1875298635 HWBCZGISWPPSDS-SNVBAGLBSA-N 349.409 -1.054 0 50 EAAA COC(=O)[C@]1(CO)N[C@H](c2nccs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65395492 ONRMDBACWFVVCD-DDBMDHPHSA-N 325.346 -1.078 0 50 EAAA COC[C@]1(C(N)=O)CCCN1CC(=O)N1CCN(C(C)=O)CC1 643826141 GDJDIAQFJDDZAZ-HNNXBMFYSA-N 326.397 -1.357 0 50 EAAA OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095714 PVXPPJIGRGXGCY-IPFGBZKGSA-N 342.297 -5.396 0 50 EAAA endogenous,in-vitro O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@H]1O 4533542 DMJWGQPYNRPLGA-HUEBKHCJSA-N 330.193 -1.106 0 50 EAAA biogenic CC(=O)N[C@H](CO)C(=O)N1CCc2c(ncnc2N2CCOCC2)C1 71762070 HNMREWCWTFOELL-CQSZACIVSA-N 349.391 -1.305 0 50 EAAA OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 12953204 DLRVVLDZNNYCBX-LFWCVFAXSA-N 342.297 -5.397 0 50 EAAA in-vitro Cn1c(=O)[nH]cc(CC(=O)N2CCNC[C@H]2C(=O)NC2CC2)c1=O 72156986 ANEYZVDPJKYSJU-NSHDSACASA-N 335.364 -2.305 0 50 EAAA NC(=O)NC1(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)CC1 408056212 DVCFQFJXFFKDRM-UHFFFAOYSA-N 339.396 -1.810 0 50 EAAA CN(C)S(=O)(=O)CCNC(=O)c1cn(C[C@H]2CCCNC2)nn1 67819128 OZBMOTLWAUWECZ-NSHDSACASA-N 344.441 -1.101 0 50 EAAA O=C1CCCCN1CC(=O)N1C[C@@H]2CN(CCO)C[C@]2(C(=O)O)C1 1565508426 CWGWCKHPNWUNIK-LRDDRELGSA-N 339.392 -1.164 0 50 EAAA 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Cn1cnn(CC(=O)N2CCn3c(nn(CC(F)F)c3=O)C2)c1=O 888092701 GQQVYLMQUHFAIE-UHFFFAOYSA-N 343.294 -1.753 0 50 EAAA Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 13527599 LTFMZDNNPPEQNG-PBXRRBTRSA-N 347.224 -1.541 0 50 EAAA biogenic CC(C)(NC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)C(N)=O 1362133127 KLVDLQJDJHVGJY-IUCAKERBSA-N 331.394 -1.598 0 50 EAAA Cn1c(C(=O)N2CCC[C@@H](CS(C)(=O)=O)C2)cc(=O)n(C)c1=O 952986337 LCGSPEMDAWPALP-SNVBAGLBSA-N 343.405 -1.019 0 50 EAAA CSCC[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)O 216218529 IJIGIXPOPAELGH-OAHBRNHXSA-N 327.355 -3.255 0 50 EAAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CN1CCCS1(=O)=O)C2 952887749 INASJCLKLLZJRN-RISCZKNCSA-N 345.421 -1.367 0 50 EAAA CN1CCN(C(=O)CCNS(C)(=O)=O)C[C@@]12CCNC(=O)CC2 91651113 WLBIJFFVWWXFFW-CQSZACIVSA-N 346.453 -1.261 0 50 EAAA CC(C)CN1CCN(C(=O)Cn2cnnn2)[C@H]2CS(=O)(=O)C[C@H]21 95524899 FFASXMDVDMCZRW-NEPJUHHUSA-N 342.425 -1.361 0 50 EAAA COC(=O)[C@H]1O[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38783955 CLHFNXQWJBTGBL-OBBGECFZSA-N 334.277 -1.328 0 50 EAAA in-vitro CN(C)S(=O)(=O)C[C@@H]1CN(c2ccc(C(N)=O)cn2)C[C@@H]1O 1529182657 YGXXWUHHFUZDLH-QWRGUYRKSA-N 328.394 -1.131 0 50 EAAA CN(C)C(=O)CN1CCC(NC(=O)C2=NN3CCCN=C3N2)CC1 649330349 SNTCMIXXWCBKRW-UHFFFAOYSA-N 335.412 -1.366 0 50 EAAA C[C@@H](O)[C@H](NC(=O)CN)C(=O)NC[C@@H](N)c1ccc(F)cc1F 1875346428 DHAVCXWSEOZENT-QUUYKZCZSA-N 330.335 -1.095 0 50 EAAA COC[C@@H](OC)C(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)[C@@H](C)OC)CO[C@H]12 2325865412 BDVILTSJQUBGAW-KISRQWFGSA-N 346.380 -1.550 0 50 EAAA OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253532686 JCQLYHFGKNRPGE-CDGOUJLFSA-N 342.297 -5.396 0 50 EAAA in-vitro Cc1nonc1CNC(=O)C(=O)NCCN1CCCS1(=O)=O 2325820475 YVUKZBYKZUXSJN-UHFFFAOYSA-N 331.354 -1.854 0 50 EAAA Cc1nc(N2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H](O)C2)no1 97137094 DFEWXZPDRNGSPV-SECBINFHSA-N 338.324 -2.061 0 50 EAAA CS(=O)(=O)NCCC(=O)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857691070 UDRSLCGDDWQJHM-ZWNOBZJWSA-N 333.410 -1.585 0 50 EAAA COCC(=O)N[C@@H](C)C(=O)N[C@@H]1CCN(c2ccc3nncn3n2)C1 1875268667 LVDZCQLECLWJOU-WDEREUQCSA-N 347.379 -1.030 0 50 EAAA O=C(CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 100015473 PFCRQPBOOFTZGQ-VZXVHDRGSA-N 342.297 -5.553 0 50 EAAA in-vitro CS(=O)(=O)NCC(=O)N1C[C@@H](CO)C[C@H](CN2CCOCC2)C1 91689908 YJCJTMMNHGZOGN-OLZOCXBDSA-N 349.453 -1.675 0 50 EAAA O=C(Cc1nnn[nH]1)N1CCN(Cc2nc(C3CC3)no2)C[C@H](O)C1 97360053 WYJLOMKDOVFMSQ-JTQLQIEISA-N 348.367 -1.292 0 50 EAAA Cn1c(=O)c2c(nc(Br)n2C[C@@H](O)CO)n(C)c1=O 164055 JYPDPXFFZDJFKZ-RXMQYKEDSA-N 333.142 -1.451 0 50 EAAA COC(=O)[C@]1(CO)N[C@H](c2cn(C)nc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65534725 VHLHRHQSGJICJG-UYUMYWFVSA-N 336.348 -1.492 0 50 EAAA CN1CCN(S(=O)(=O)N2CCOCC2)C[C@]12CCNC(=O)CC2 91645248 KUCLXCCPPWFKAG-AWEZNQCLSA-N 346.453 -1.150 0 50 EAAA Cn1ccnc1[C@@]1(CNC(=O)c2cc(C(N)=O)c[nH]2)NC(=O)NC1=O 1775985569 WHXRRHXJMDGHFH-CQSZACIVSA-N 345.319 -1.688 0 50 EAAA 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1529125042 GBRITDKFISPUOK-RYUDHWBXSA-N 345.425 -1.231 0 50 EAAA COCC(=O)N1CCN(Cc2n[nH]c(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21 1565515538 CSGLKENHMCPDQY-MNOVXSKESA-N 343.409 -1.431 0 50 EAAA O=C(CO)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 72479248 WFWBCGAHAQXPIH-OLZOCXBDSA-N 325.390 -1.116 0 50 EAAA OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857525445 JCQLYHFGKNRPGE-ZJSAQJKUSA-N 342.297 -5.396 0 50 EAAA Cc1cn(CC(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)c(=O)nc1O 2356146317 AQKLENJCGXTMJR-VHSXEESVSA-N 327.362 -1.097 0 50 EAAA CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O 4534000 GMSXMADYKTYBCP-ATZCPNFKSA-N 330.385 -1.286 0 50 EAAA O=C(Cc1cc[nH]n1)N[C@@H]1C[C@H](C(=O)NCCOCCO)C[C@H]1O 2100473439 LXPBDUNWQLRXMW-CYZMBNFOSA-N 340.380 -1.667 0 50 EAAA OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 4096703 DLRVVLDZNNYCBX-ZZFZYMBESA-N 342.297 -5.397 0 50 EAAA endogenous,in-man CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)Cn1cccnc1=O 1704300645 ZXZQDBKOXNNUQI-WDEREUQCSA-N 344.393 -1.734 0 50 EAAA O=c1[nH]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 15657740 XCAXTILLADBPII-UUOKFMHZSA-N 347.125 -1.506 0 50 EAAA in-vitro O=C(CN1CCOCC1)N1CCN(C(=O)CN2CCOCC2)CC1 19999576 WBCDLWBJYSNKGA-UHFFFAOYSA-N 340.424 -1.678 0 50 EAAA Cn1ncc(N2CCO[C@H](CCNC(=O)c3c[nH]nn3)C2)cc1=O 72143674 MUVYHIJGJZAROF-LLVKDONJSA-N 333.352 -1.076 0 50 EAAA Cn1ncc(N2CCO[C@@H](CCNC(=O)c3c[nH]nn3)C2)cc1=O 72143676 MUVYHIJGJZAROF-NSHDSACASA-N 333.352 -1.076 0 50 EAAA COCC(=O)N[C@@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O 952850241 JYWAKQSDTMGJLZ-SNVBAGLBSA-N 325.369 -1.238 0 50 EAAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)CCn2cccn2)C[C@@H]1O 1615734731 IKGNNVLOXRGELT-NEPJUHHUSA-N 330.410 -1.016 0 50 EAAA N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O 3872731 HYHSBSXUHZOYLX-WDSKDSINSA-N 336.326 -1.721 0 50 EAAA endogenous,in-man CC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 5197198 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OC[C@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 38243977 HIWPGCMGAMJNRG-ORZFQWOTSA-N 342.297 -5.397 0 50 EAAA in-vitro Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC(CO)CO)o1 72165878 ASLXYZXEYXVURO-ZDUSSCGKSA-N 325.365 -1.252 0 50 EAAA COCCn1nnc([C@H]2CN(C(=O)CCn3cnnc3)CCO2)n1 1875244893 ZKFYUHBPSLDOLD-LLVKDONJSA-N 336.356 -1.099 0 50 EAAA CN1CCN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 19928795 RJMDEKFQTORUCC-UHFFFAOYSA-N 334.380 -1.402 0 50 EAAA CN(CCN1CCOCC1)c1ncnc2c1ncn2C[C@@H](O)CO 2325759783 FRJKIJORHADADE-GFCCVEGCSA-N 336.396 -1.052 0 50 EAAA CC(C)(NC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)C(N)=O 1362133123 KLVDLQJDJHVGJY-BDAKNGLRSA-N 331.394 -1.598 0 50 EAAA CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@@H](O)[C@H](NC)[C@@H]1O 245256947 UNFWWIHTNXNPBV-OTVOEVQXSA-N 332.353 -2.926 0 50 EAAA biogenic CC(C)(O)CC(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2N1C(=O)C1(O)COC1 2325899955 GCLUACFTFGVFFD-WOPDTQHZSA-N 342.392 -1.359 0 50 EAAA CC1=NC(=O)C2(CCN(C(=O)c3n[nH]c(-n4cnnc4)n3)CC2)N1 2356146739 SNXUWLRBJWTRFA-UHFFFAOYSA-N 329.324 -1.092 0 50 EAAA C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CC(=O)NCC1=O 71782950 FKOSVQRMLAEPTM-CMPLNLGQSA-N 332.360 -1.454 0 50 EAAA Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1 3869846 LTFMZDNNPPEQNG-ZLUOBGJFSA-N 347.224 -1.541 0 50 EAAA biogenic CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)C2=NNC(=O)CC2)[C@H]2CCO[C@H]21 219423138 YSDPXVJIURFMFU-PZNDFVKQSA-N 330.366 -1.926 0 50 EAAA O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[C@H]1O 11680412 RNBGYGVWRKECFJ-JGWLITMVSA-N 340.114 -2.986 0 50 EAAA in-vivo CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cn(C)c(=O)[nH]c1=O 219373063 ILBSPVBDXVSODH-NEPJUHHUSA-N 340.380 -1.461 0 50 EAAA CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@]12CCNC(=O)CC2 91562662 SXFGTVBCJDWAJY-HNNXBMFYSA-N 337.380 -1.649 0 50 EAAA CCCN1CCN(C(=O)Cn2nnnc2C)[C@H]2CS(=O)(=O)C[C@H]21 95496755 RBBHIULMFHWHQL-NEPJUHHUSA-N 342.425 -1.299 0 50 EAAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccn(C)c2=O)C[C@@H]1O 1615736471 YCLNMAHEOFRNQV-PWSUYJOCSA-N 343.405 -1.290 0 50 EAAA C[C@H]1CN[C@@H](C)CN(C(=O)CCn2cc(C(N)=O)c(O)nc2=O)C1 1875346409 CUWKIIDRBSVYRZ-UWVGGRQHSA-N 337.380 -1.106 0 50 EAAA CC(C)(O)CC(=O)NC[C@@H]1C[C@H]2COC[C@@H]2N1C(=O)C1(O)COC1 2325899954 GCLUACFTFGVFFD-SRVKXCTJSA-N 342.392 -1.359 0 50 EAAA Cn1c(=O)n(C)c(=O)n(CC(=O)N2CCc3ccccc3C2)c1=O 15109145 NHPSUHXDXFDZTA-UHFFFAOYSA-N 330.344 -1.169 0 50 EAAA CN1CC(=O)N2CCN(C(=O)Cn3[nH]c(=O)ccc3=O)C[C@H]2C1=O 65371252 HALNIUWWIKCLGT-VIFPVBQESA-N 335.320 -2.952 0 50 EAAA OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O 202563257 GUBGYTABKSRVRQ-QJHLDJEDSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O 1532551 GRSZFWQUAKGDAV-DEGSGYPDSA-N 348.208 -2.152 0 50 EAAA biogenic,in-vitro COC(=O)c1cn([C@H]2CS(=O)(=O)C[C@H]2O)cc2c(=O)[nH]nc1-2 263588256 QWXHMWHAUQMHEO-DTWKUNHWSA-N 327.318 -1.207 0 50 EAAA Cc1c[nH]ccc1=NCCNC(=O)N1CCN(S(N)(=O)=O)CC1 426627612 CIWIXDCNZHKFOG-UHFFFAOYSA-N 342.425 -1.245 0 50 EAAA CCCn1[nH]ccc1=NC(=O)CN1C[C@H](N(C)CC(=O)O)[C@H](O)C1 886065545 KOHULPAMDVGCRR-NWDGAFQWSA-N 339.396 -1.285 0 50 EAAA COCC(=O)N1CCN(Cc2ncon2)[C@@H]2CS(=O)(=O)C[C@@H]21 247808111 AZYQQPPTWSDIEV-ZJUUUORDSA-N 330.366 -1.474 0 50 EAAA CCn1cc(S(=O)(=O)N2C[C@@H]3C(=O)NC[C@]3(C(=O)O)C2)cn1 216947209 PWWQAPGZXLGSKJ-SKDRFNHKSA-N 328.350 -1.276 0 50 EAAA CCN(CC)C(=O)CN1CCN(C(=O)[C@@H](CO)NC(N)=O)CC1 345572046 UAJYRFKHJSUBIH-LLVKDONJSA-N 329.401 -1.972 0 50 EAAA OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 4095762 GUBGYTABKSRVRQ-QUYVBRFLSA-N 342.297 -5.397 0 50 EAAA metabolite,world O=C1NCC(=O)N2CCN(C(=O)CCN3CCCCCC3=O)C[C@@H]12 65385624 OYFONTWNTLYTGB-LBPRGKRZSA-N 336.392 -1.052 0 50 EAAA CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cn1ccc(=O)[nH]c1=O 67688976 TXDQNLABGCAKLE-MNOVXSKESA-N 337.380 -1.667 0 50 EAAA OC[C@H]1CN(Cc2nnnn2CC2CCOCC2)C[C@H](CO)O1 2325848618 LKXXEVOGYFGIFV-CHWSQXEVSA-N 327.385 -1.346 0 50 EAAA O=C(O)[C@]12CN(CCO)C[C@H]1CN(S(=O)(=O)N1CCOCC1)C2 247800432 VFKJLXGJADILIC-AAEUAGOBSA-N 349.409 -2.126 0 50 EAAA CN1CCn2nc(C(=O)N3CCO[C@@H](c4nnnn4C)C3)cc2C1=O 2100545047 OPKPERBHVDUWJI-LLVKDONJSA-N 346.351 -1.294 0 50 EAAA CS(=O)(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCCc2cnc[nH]2)C1 210249408 AKKKXORQOGMRKA-GWCFXTLKSA-N 327.410 -1.451 0 50 EAAA CNS(=O)(=O)CCNC(=O)c1cn([C@H]2CC[C@@H](N)CC2)nn1 244724052 MMOTUYVMMCGEMY-AOOOYVTPSA-N 330.414 -1.001 0 50 EAAA COCCN1C[C@@H](C(=O)N2CCN(Cc3nnc[nH]3)CC2)CC1=O 299757078 MEZIJZSQUNCBSB-LBPRGKRZSA-N 336.396 -1.056 0 50 EAAA O=C1CNCCN1[C@@H]1CCCN(S(=O)(=O)[C@H]2CCCNC2)C1 923633943 LLHOLNFHIFFDFO-OLZOCXBDSA-N 330.454 -1.036 0 50 EAAA COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 15657781 PUDXUJRJLRLJIU-QYVSTXNMSA-N 325.325 -1.309 0 50 EAAA in-vitro COC1CCN(S(=O)(=O)N2C[C@@H]3CNC[C@]3(C(=O)O)C2)CC1 1565512019 FKWCEYVCXBXOPT-GWCFXTLKSA-N 333.410 -1.052 0 50 EAAA OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100352116 GUBGYTABKSRVRQ-IRTRUDFZSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man Cc1c(NC(=O)CN2CCN(Cc3c[nH]nn3)C[C@@H](O)C2)cnn1C 217428181 ZOSUTEXZKZWIIC-CYBMUJFWSA-N 348.411 -1.036 0 50 EAAA COCCn1nnc([C@@H]2CN(c3cncc(C(N)=O)n3)CCO2)n1 1857719790 UMSFIXXQXSFWIQ-JTQLQIEISA-N 334.340 -1.214 0 50 EAAA O=C1NCCN2CCN(C(=O)c3cc(-n4cnnn4)ccc3O)C[C@H]12 65466892 WGOAJAFUOIIUPI-GFCCVEGCSA-N 343.347 -1.376 0 50 EAAA Cn1c(CCNC(=O)c2cn(C[C@H]3CCCNC3)nn2)n[nH]c1=O 67820829 LLFQLGFSKXNJKZ-JTQLQIEISA-N 334.384 -1.328 0 50 EAAA CN1C(=O)NCC12CN(C(=O)CN1CCN(c3ncccn3)CC1)C2 1857677286 UXBGMTCVAGCUHO-UHFFFAOYSA-N 345.407 -1.165 0 50 EAAA Nc1nnnn1CC(=O)N[C@H]1C[C@@H](c2cc(NCCO)ncn2)C1 244882463 XSGKEBZHTPOONP-DTORHVGOSA-N 333.356 -1.488 0 50 EAAA CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cnc(N2CCOCC2)nc1 67654424 YGGNNZFGFGGYJM-CYBMUJFWSA-N 348.407 -1.250 0 50 EAAA O=C(O)/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 4096644 GVRIYIMNJGULCZ-ZMKUSUEASA-N 326.301 -1.037 0 50 EAAA biogenic,in-vitro CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)CCn2cnnn2)[C@H]2CCO[C@H]21 223737149 YYZNIMWCYVCHBD-APHKKCJPSA-N 330.370 -2.116 0 50 EAAA N[C@H]1CC[C@@H](n2cc(C(=O)N[C@H]3CCO[C@H](CO)[C@H]3O)nn2)CC1 1857717163 NBUZWYNESHJAHD-CDCRFNPESA-N 339.396 -1.039 0 50 EAAA NS(=O)(=O)C1CCN(C(=O)c2cn3c(n2)CCNCC3)CC1 1857738429 HODIFXWIEGQNAN-UHFFFAOYSA-N 327.410 -1.078 0 50 EAAA CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cn3cnnn3)C[C@H]2CO1 1857731569 KEZIUODJXNTLDQ-WOPDTQHZSA-N 337.384 -1.891 0 50 EAAA CCC[C@H]1CN(CC(N)=O)C[C@@H]1NS(=O)(=O)N1CCOCC1 91707300 NROSAPSGGUSJGO-RYUDHWBXSA-N 334.442 -1.261 0 50 EAAA OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O 245204745 GUBGYTABKSRVRQ-YIEAYKABSA-N 342.297 -5.397 0 50 EAAA endogenous,in-man O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1)N1CCN2C(=O)CC[C@@H]2C1 328978481 QTFIIGGGWMLQMA-KAILVDNBSA-N 347.371 -1.018 0 50 EAAA Cn1c(C(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)cc(=O)n(C)c1=O 299784482 NWPMTEKYZCJXRA-NWDGAFQWSA-N 346.347 -1.339 0 50 EAAA CC1(C)CN(CCNC(=O)[C@H]2CS(=O)(=O)CC23CNC3)CCO1 888096924 VXCXJHOEAIMKRV-GFCCVEGCSA-N 345.465 -1.152 0 50 EAAA COC[C@@H](O)CN1CC(O)(CNC(=O)c2ccoc2CC(N)=O)C1 1368308140 MJNXFKWZOHJTBN-JTQLQIEISA-N 341.364 -1.909 0 50 EAAA CC(C)[C@@H]1NS(=O)(=O)N(CCN2CCCS2(=O)=O)C1=O 2325816263 XVVNTOKZAWUJMN-VIFPVBQESA-N 325.412 -1.277 0 50 EAAA CN(CCNC(=O)c1cn(C[C@H]2CCCNC2)nn1)S(C)(=O)=O 67725249 IMSOQHLJNSHKBD-NSHDSACASA-N 344.441 -1.101 0 50 EAAA CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1 225927135 NREYDRSDQRDRSR-ZNSHCXBVSA-N 330.362 -1.256 0 50 EAAA Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 4095501 ZOOGRGPOEVQQDX-UUOKFMHZSA-N 345.208 -1.524 0 50 EAAA endogenous,in-man CN1C(=O)CC[C@H](NC(=O)NCCC(=O)N2CCOCC2)C1=O 333713229 IRAZZLITYBEVQK-JTQLQIEISA-N 326.353 -1.318 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1O 1529191893 IKGNNVLOXRGELT-NWDGAFQWSA-N 330.410 -1.016 0 50 EAAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)COC3CCOCC3)C2)C1 685943333 ZBZMTPPYTGJOKV-LLVKDONJSA-N 339.392 -1.013 0 50 EAAA Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@H](O)CO)n(C)c1=O 352334 NFEWEVTXZVNPQM-JTQLQIEISA-N 337.380 -1.223 0 50 EAAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cn1nc(O)ccc1=O 67541358 JGQTYJUSFLGXGL-QWRGUYRKSA-N 337.380 -1.255 0 50 EAAA CCN1C[C@H](C)[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 229310669 LUBHGSHQJCXRNY-UWVGGRQHSA-N 330.410 -1.298 0 50 EAAA Cn1nnc2c(=O)n(CC(=O)N3CCC4(CC3)OCCO4)cnc21 1875305526 VZPOWRMVKBTWRZ-UHFFFAOYSA-N 334.336 -1.110 0 50 EAAA CC(=O)N[C@@H]1[C@H](NC(=O)C[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O 247971641 YTTRPBWEMMPYSW-SPXMWDITSA-N 335.313 -4.152 0 50 EAAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cc(N2CCOCC2)no1 1857671342 FZZLHRYAQFLPQN-NRMKKVEVSA-N 325.321 -1.232 0 50 EAAA COc1nc(N2CC[C@@H](NS(=O)(=O)N(C)C)[C@H](O)C2)ncc1F 299776010 MNQBNOAAWPGNGV-NXEZZACHSA-N 349.388 -1.040 0 50 EAAA COCCC(=O)NC[C@H](NC(=O)[C@@H]1CC(=O)NC(=O)N1)C1CC1 1396975634 JCEAQGBKWNMORT-UWVGGRQHSA-N 326.353 -1.368 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(CC(=O)Nc2ccn(C)n2)C[C@H]1O 1704355563 QZYYMVCPJLGXHH-WDEREUQCSA-N 345.425 -1.457 0 50 EAAA NC(=O)CNC(=O)C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1 72129604 SOCRKNGFISPFBG-AWEZNQCLSA-N 330.388 -1.054 0 50 EAAA O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O 4533556 XALREVCCJXUVAL-FCIPNVEPSA-N 348.208 -2.152 0 50 EAAA CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O 12381340 VORXIVUCGWLOIX-UGYAYLCHSA-N 328.325 -1.415 0 50 EAAA CN(C)C(=O)Cc1nnc(NC(=O)CN2CC(=O)NC2=O)s1 2100482307 PUVTVWCQHUIOLX-UHFFFAOYSA-N 326.338 -1.341 0 50 EAAA CN(C)C(=O)CN1CC[C@@H](NC(=O)Cn2cccnc2=O)[C@H](O)C1 426509778 BAFSJBPQKXTAIU-VXGBXAGGSA-N 337.380 -2.117 0 50 EAAA CNC(=O)[C@]1(COC)CCCN1C(=O)CCn1ncn(C)c1=O 643947024 QDOSPILDYCEWRT-CQSZACIVSA-N 325.369 -1.275 0 50 EAAA O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O 3869916 RNBGYGVWRKECFJ-ZXXMMSQZSA-N 340.114 -2.986 0 50 EAAA endogenous,in-man Cc1nonc1CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(C)(=O)=O 1565513550 DHAJBYVBRUEXKT-VJRRCQHZSA-N 330.366 -1.258 0 50 EAAA Nc1nc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1 14963244 QQMSZHORHNORLP-JKUQZMGJSA-N 347.224 -1.541 0 50 EAAA biogenic O=C(O)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 247417127 QMTQDSJWWLCMNM-NLXIFRQRSA-N 339.308 -1.676 0 50 EAAA C[C@H](C(=O)O)C(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 888096651 FSKKFUQCJZOZLZ-QMMMGPOBSA-N 341.411 -1.176 0 50 EAAA N=c1nn[nH]n1CC(=O)N[C@H]1CCOC[C@@H]1OCc1ccccn1 1565513589 PNWNHXHQGUIJHF-RYUDHWBXSA-N 333.352 -1.029 0 50 EAAA Cn1ncc(N2CC[C@@H](CNC(=O)c3cn(CCN)nn3)C2)cc1=O 77407944 RHPYPBDFQIYVKD-NSHDSACASA-N 346.395 -1.413 0 50 EAAA COc1cccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)c1 14733824 FDOWJIQVOXLJSL-UHTWSYAYSA-N 333.344 -1.115 0 50 EAAA CC(=O)N[C@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O 4534001 GMSXMADYKTYBCP-WCABBAIRSA-N 330.385 -1.286 0 50 EAAA CN1CCn2nc(C(=O)N[C@@H]3C[C@H]4C(=O)NCC(=O)N4C3)cc2C1=O 1857666895 IDMVCSSTYZSGRF-SCZZXKLOSA-N 346.347 -2.202 0 50 EAAA N=c1nn[nH]n1CC(=O)N1CCN(CCc2ccccc2)C(=O)C1 952981132 ZIRNHCRUSSKYHI-UHFFFAOYSA-N 329.364 -1.001 0 50 EAAA COc1ccc(CCNC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1OC 15771731 SDKXWEGDZLEIIU-APYUEPQZSA-N 345.392 -1.728 0 50 EAAA COc1cc(=O)n2c(c1C(=O)N1CCOC[C@@H](O)C1)CCNCC2 77470465 NHGOPNKMNYQHLI-NSHDSACASA-N 337.376 -1.164 0 50 EAAA Cn1c(=O)c2cc(C(=O)NC[C@@](C)(O)C(=O)O)cnc2n(C)c1=O 262334299 BLVFGZWFJQJNJA-CQSZACIVSA-N 336.304 -1.802 0 50 EAAA Nc1nc(N2CCOCC2)cc(N2C[C@@H]3C(=O)NC[C@]3(C(=O)O)C2)n1 1616104553 QLARYULSTYEWFI-PSLIRLAXSA-N 348.363 -1.468 0 50 EAAA C[C@H](NC(=O)C(=O)NCCN1CCCS1(=O)=O)c1cnn(C)c1 2325726348 FIXDEIZOPUUCKE-JTQLQIEISA-N 343.409 -1.251 0 50 EAAA O=C(CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO 33358936 RULSWEULPANCDV-PIXUTMIVSA-N 342.297 -5.553 0 50 EAAA endogenous,in-man Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2C[C@@H](O)CO 67725 UWPHZYFAWZMZNB-MRVPVSSYSA-N 335.320 -1.018 0 50 EAAA biogenic OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253615223 QIGJYVCQYDKYDW-GZSRWFMOSA-N 342.297 -5.397 0 50 EAAA C[C@](O)(CNC(=O)CCNS(=O)(=O)c1cccnc1)C(=O)O 262346221 DJDJGAUTKDCTBI-LBPRGKRZSA-N 331.350 -1.298 0 50 EAAA O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1F 1529898 HFEKDTCAMMOLQP-VQVTYTSYSA-N 326.173 -1.567 0 50 EAAA O=C1[C@@H]2[C@@H](C(=O)N1CCO)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CCO)C(=O)[C@H]12 252694322 IYRBGBHQRCADLS-CJXDBHJTSA-N 334.328 -2.011 0 50 EAAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCN2CCN(C)C(=O)[C@H]2C1 67758196 FNQDVJZFIVKCFU-LLVKDONJSA-N 335.364 -2.101 0 50 EAAA O=C1[C@H]2C3C=CC([C@H]2C(=O)N1CCO)[C@H]1C(=O)N(CCO)C(=O)[C@@H]31 169302740 IYRBGBHQRCADLS-FHGSHYRNSA-N 334.328 -2.011 0 50 EAAA CCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)CO)C2=O 19318710 WQUOQNOTWALCDH-RHTVDLJGSA-N 328.409 -1.606 0 50 EAAA biogenic COCc1nc(CNC(=O)C[C@H]2COCCN2S(C)(=O)=O)no1 72422577 YUZZRJZZBMGDKH-VIFPVBQESA-N 348.381 -1.117 0 50 EAAA Nc1nnnn1CC(=O)N1CCN(C2CCOCC2)C[C@H](O)C1 97637956 RCDRVRDQGBMATK-NSHDSACASA-N 325.373 -2.061 0 50 EAAA Cc1nnnn1CCC(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529173521 XRUOKBBHHZGBSS-WDEREUQCSA-N 346.413 -1.918 0 50 EAAA O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857667027 PJKJHLGURKEMDN-QHSBEEBCSA-N 349.391 -1.758 0 50 EAAA OC[C@@H]1O[C@H](n2cnc3c(N4CCOCC4)ncnc32)[C@@H](O)[C@H]1O 238882001 BTFFXIPHHREHCW-AEHQLWAISA-N 337.336 -1.726 0 50 EAAA CN(CCN1CCOCC1)c1ncnc2c1ncn2C[C@H](O)CO 2325759784 FRJKIJORHADADE-LBPRGKRZSA-N 336.396 -1.052 0 50 EAAA Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 22052994 VJUPMOPLUQHMLE-GFRUICAKSA-N 346.141 -1.218 0 50 EAAA biogenic,in-vitro OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 4095793 GUBGYTABKSRVRQ-XLOQQCSPSA-N 342.297 -5.397 0 50 EAAA endogenous,world NS(=O)(=O)N1CCN(C(=O)c2ccc3ncc(=O)[nH]c3c2)CC1 1875319449 CRTFYNNIAKWSLR-UHFFFAOYSA-N 337.361 -1.116 0 50 EAAA CN(CCC(=O)N1CCn2c(C(N)=O)cnc2C1)S(C)(=O)=O 67589059 QYUWJDVPPQKIIK-UHFFFAOYSA-N 329.382 -1.394 0 50 EAAA CN(C)CCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cn1ncnn1)CC2 91663283 MWFIPJCHASHQLB-OLZOCXBDSA-N 338.412 -1.007 0 50 EAAA NC(=O)CN1CC2(CCC1=O)CCN(C(=O)[C@H]1CNCCO1)CC2 91665389 UUBLAXQCSOKLKC-GFCCVEGCSA-N 338.408 -1.309 0 50 EAAA CNS(=O)(=O)N1CCN(C(=O)N2CCS(=O)(=O)CC2)CC1 329225193 CYKWVQQNTDIIBV-UHFFFAOYSA-N 340.427 -2.081 0 50 EAAA CN(C)C(=O)CN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77408177 SOMSVIJXPCQFNQ-NWDGAFQWSA-N 339.421 -1.148 0 50 EAAA CNC(=O)[C@]1(COC)CCCN1C(=O)CN1C(=O)CN(C)C1=O 644060022 KBZMXIHYRJWCNH-CQSZACIVSA-N 326.353 -1.366 0 50 EAAA NC(=O)CN1C[C@H]2[C@H](NC(=O)c3ccccc3)CS(=O)(=O)[C@H]2C1 1857692376 BLUIZJJKCBPQTP-XQQFMLRXSA-N 337.401 -1.001 0 50 EAAA NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1 1940195861 RTMCIJLLLKNUGF-DDHJBXDOSA-N 328.346 -1.409 0 50 EAAA C[C@@]1(O)CCOC2(CCN(CC(=O)N3CCNCC3)CC2)[C@H]1O 1704338720 YFXWGTXWZVQNSU-LSDHHAIUSA-N 327.425 -1.215 0 50 EAAA CCNC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 77377017 ZOSRXIQECLYOIT-MNOVXSKESA-N 332.426 -1.413 0 50 EAAA N[C@H]1CC[C@@H](n2cc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nn2)CC1 1857666992 QANKWRHWGNRORD-RRLVPJIRSA-N 337.380 -1.023 0 50 EAAA CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO 4217632 ARAIBEBZBOPLMB-LUTUWXHWSA-N 332.313 -3.576 0 50 EAAA CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 53006806 UNFWWIHTNXNPBV-WXKVUWSESA-N 332.353 -2.926 0 50 EAAA biogenic,world N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CC(=O)NCC1=O 71782952 VKYNYRVDFISHGD-RYUDHWBXSA-N 348.359 -2.482 0 50 EAAA OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O 575127217 DLRVVLDZNNYCBX-WHDPHCGUSA-N 342.297 -5.397 0 50 EAAA Cc1c[nH]c(CN(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1=O 1565529429 FLOFPBZQRRALMI-STQMWFEESA-N 330.406 -1.056 0 50 EAAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)Cn1[nH]nnc1=N 1074609742 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338.408 -1.320 0 50 EAAA OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 3978744 GUBGYTABKSRVRQ-MFRLZQSSSA-N 342.297 -5.397 0 50 EAAA endogenous,in-vivo O=C1N[C@@H](CO)C(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]12 14531112 DRUVUTYCDCQXFC-QWHCGFSZSA-N 332.360 -1.100 0 50 EAAA CN1CCC2(CC1)CN(C(=O)CN1C(=O)COCC1=O)CCN2C 67908415 SAFKOJNNLPYNET-UHFFFAOYSA-N 338.408 -1.390 0 50 EAAA CS(=O)(=O)NCCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1 1529167408 IIJDSGQJVRWGTM-OLZOCXBDSA-N 341.389 -1.092 0 50 EAAA CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H]2CN3CCCN2CC3)C1 408028478 DVMQISNQEBTCNG-CHWSQXEVSA-N 330.454 -1.084 0 50 EAAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)CNS(C)(=O)=O)C2 426428819 FBKBOXDQZMYTHQ-UHFFFAOYSA-N 343.409 -1.199 0 50 EAAA COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13514036 JYFOSWJYZIVJPO-YGEZULPYSA-N 330.289 -1.428 0 50 EAAA biogenic,in-vitro Cc1cn(CC(=O)N2CC[C@]3(CN(C)C(=O)CO3)C2)c(=O)nc1O 584897827 WTZFBLYXEHSUDX-HNNXBMFYSA-N 336.348 -1.283 0 50 EAAA NC(=O)CN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CNCCO1)CC2 91665388 UUBLAXQCSOKLKC-LBPRGKRZSA-N 338.408 -1.309 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2nc3ncccn3n2)C[C@H]1O 1529102114 WQNUBVNIFDUMSL-WDEREUQCSA-N 340.409 -1.192 0 50 EAAA OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253497444 SERLAGPUMNYUCK-OJEXMWITSA-N 344.313 -5.761 0 50 EAAA endogenous,in-man O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 5818818 XCAXTILLADBPII-GIMIYPNGSA-N 347.125 -1.506 0 50 EAAA O=C(CCN1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21)N1CCCC1 95380990 XCNSZXVTKKWWFU-UONOGXRCSA-N 345.465 -1.226 0 50 EAAA Cn1cc(S(=O)(=O)N[C@H]2C=C[C@H](C(=O)O)C2)c(=O)n(C)c1=O 274920913 AUZGSRSELYNGNP-YUMQZZPRSA-N 329.334 -1.608 0 50 EAAA O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)cc1Br 167263623 ICQANOOKDZLVDM-UAKXSSHOSA-N 325.090 -1.112 0 50 EAAA Cc1cn(CC(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c(=O)[nH]c1=O 222842044 AEWBIAKVCPQZCV-ZJUUUORDSA-N 340.336 -2.379 0 50 EAAA COc1cc(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)ccn1 646648332 PKKGINFXPIWBDG-UHFFFAOYSA-N 345.363 -1.010 0 50 EAAA C[C@@H]1O[C@@H]2[C@@H](O[C@@H]1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O 1231734 SEBBDRQFFCYNBS-UTINFBMNSA-N 328.412 -1.001 0 50 EAAA COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CCN(C)CC1 20405256 RKKJRQMJDPTTRQ-PWSUYJOCSA-N 345.421 -1.150 0 50 EAAA CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](C)[C@H]3O)[C@@H]1O 575240415 GYYDPBCUIJTIBM-KSMRNSNLSA-N 336.337 -2.627 0 50 EAAA CN1CCO[C@@H](CNC(=O)Cn2ncn(C)c2=O)[C@@H]1c1ccnn1C 886079591 LZYNQSSNKCYLQN-JSGCOSHPSA-N 349.395 -1.497 0 50 EAAA CS(=O)(=O)NCC(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCCO)C1 216784752 LFPOQFBSIWDIMS-NEPJUHHUSA-N 347.437 -1.243 0 50 EAAA N[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 257357488 OHNBYBTUSOVUMK-LCPSWTQUSA-N 341.313 -5.431 0 50 EAAA C=CC(=O)N(CC)CC(=O)N1CCOC[C@H]1CNS(C)(=O)=O 913335638 WOXBXKKRHGZRHN-LLVKDONJSA-N 333.410 -1.203 0 50 EAAA CCCn1cnnc1CNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)CCO)C1 2356151616 QCSVMWOUPONNOK-SRVKXCTJSA-N 339.396 -1.058 0 50 EAAA Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1 13516753 KNTREFQOVSMROS-QPPQHZFASA-N 343.179 -1.172 0 50 EAAA in-vitro Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2P(=O)(O)O)c(=O)[nH]1 17610743 GWIWQYBELWODMD-FJFJXFQQSA-N 347.224 -2.501 0 50 EAAA C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CCO[C@@H](CN(C)C)C1 229557588 UYLSGOFHVGJITE-AGIUHOORSA-N 333.454 -1.059 0 50 EAAA CN(C)S(=O)(=O)N1CC(NC(=O)N2CCn3cncc3C2)C1 637539134 OAAYHEQIWRLWQE-UHFFFAOYSA-N 328.398 -1.101 0 50 EAAA Cn1ncc(N2CC[C@@H](CNC(=O)c3c[nH]c(=O)[nH]c3=O)C2)cc1=O 72165266 NBKBFDJKDRVBSX-VIFPVBQESA-N 346.347 -1.587 0 50 EAAA CN(CC(N)=O)C[C@H]1CN(C(=O)C2=NN(C)C(=O)CC2)CCO1 276377531 JCOKMHIVRUSWMW-JTQLQIEISA-N 325.369 -1.761 0 50 EAAA NC(=O)COc1ccc(S(=O)(=O)N2CC[C@H](CO)[C@H](O)C2)cc1 72164349 QLDQNMHSPZHUSF-ZWNOBZJWSA-N 344.389 -1.086 0 50 EAAA COC(=O)[C@@]1(CO)N[C@@H](c2nccs2)[C@H]2C(=O)N(C)C(=O)[C@H]21 247842895 ONRMDBACWFVVCD-UGNBQVLZSA-N 325.346 -1.078 0 50 EAAA Cc1cc(N2CCN(C(=O)Cn3cnnn3)CC2)n2ncnc2n1 299225111 BIVJEBUOGXDEDL-UHFFFAOYSA-N 328.340 -1.232 0 50 EAAA CN(C)S(=O)(=O)C[C@@H]1CN(c2nc(N)nc3[nH]cnc23)C[C@H]1O 1529091623 OSEZHJQIJJAUHO-JGVFFNPUSA-N 341.397 -1.376 0 50 EAAA O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O 12502216 XPYBSIWDXQFNMH-PYWDMBMJSA-N 340.114 -3.143 0 50 EAAA biogenic,in-vitro C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 28536379 VELYAQRXBJLJAK-XKKWFBPMSA-N 348.348 -2.579 0 50 EAAA biogenic,in-vitro C[C@H](NC(=O)CCc1nc2c(O)nc(=O)n(C)c2nc1O)C(=O)O 253630359 QVBZJTZIOPBDGQ-YFKPBYRVSA-N 337.292 -1.343 0 50 EAAA Cn1ncc(N2CCO[C@H](CCNC(=O)Cn3cncn3)C2)cc1=O 23158854 MSUDDZLTPUIDQK-CYBMUJFWSA-N 347.379 -1.217 0 50 EAAA Cn1cc(S(=O)(=O)N2C[C@H]3CNC[C@]3(CO)C2)c(=O)n(C)c1=O 1772711809 XLKWWOHFHLDQLO-NOZJJQNGSA-N 344.393 -2.714 0 50 EAAA O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@](=O)(O)O[C@@H]4[C@H]3O)c2[nH]1 25757995 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CN(C)[C@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]1O 244787626 QAMFXXLIBABKFR-KBPBESRZSA-N 334.424 -1.268 0 50 EAAA COc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 247905936 SJRUVBHXSMWXEB-NZEXEKPDSA-N 330.293 -1.185 0 50 EAAA C[C@@H](C(=O)O)C(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 888096649 FSKKFUQCJZOZLZ-MRVPVSSYSA-N 341.411 -1.176 0 50 EAAA OC[C@@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O 253497445 SERLAGPUMNYUCK-PDRJOTKXSA-N 344.313 -5.761 0 50 EAAA endogenous,in-man C=CC(=O)N1CC(O)(CNC(=O)[C@@H]2CC(c3cnn(C)c3)=NO2)C1 1875389131 CZCJXZCKSNIZFE-LBPRGKRZSA-N 333.348 -1.211 0 50 EAAA OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253498243 CZMRCDWAGMRECN-KUIMHYNPSA-N 342.297 -5.396 0 50 EAAA endogenous,in-man O=C(NCCS(=O)(=O)N1CCCC1)[C@H]1CN2CCCN1CC2 888865445 RRFSNMSJIISXJF-CYBMUJFWSA-N 330.454 -1.082 0 50 EAAA Cc1nnnn1CCC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NS(C)(=O)=O 1565511805 GDKIVPSJIAORKM-IELRGYKMSA-N 344.397 -1.807 0 50 EAAA CCN1C[C@@]2(C(=O)O)CN(S(=O)(=O)N3CCOCC3)C[C@H]2C1=O 72447401 MUZAKKPHFPNBID-GXFFZTMASA-N 347.393 -1.572 0 50 EAAA C[C@H]1CN[C@H](C)CN(C(=O)CCn2cc(C(N)=O)c(O)nc2=O)C1 1875346410 CUWKIIDRBSVYRZ-VHSXEESVSA-N 337.380 -1.106 0 50 EAAA O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O)N1CCN2C(=O)CC[C@@H]2C1 328978487 QTFIIGGGWMLQMA-XBIAIPMCSA-N 347.371 -1.018 0 50 EAAA COC(=O)[C@H](CO)NC(=O)CC1(n2cnnn2)CCSCC1 2325875059 FIVXZLDGLBYJCF-VIFPVBQESA-N 329.382 -1.064 0 50 EAAA O=C(CN1CCS(=O)(=O)CC1)N[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 644072190 YGHPLSLXCGFUDX-MJBXVCDLSA-N 345.465 -1.179 0 50 EAAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCn1cnnn1 1565530379 YYZNIMWCYVCHBD-VFRUTBLMSA-N 330.370 -2.116 0 50 EAAA O=C(CN1CCN(c2ncccn2)CC1)N1CC[C@H](CO)[C@@H](O)C1 1176974681 AHIMTIQSZSHBSG-KGLIPLIRSA-N 335.408 -1.200 0 50 EAAA CN(CC(=O)NCCSc1nnnn1C)[C@H]1CCS(=O)(=O)C1 299792667 HIGDSQJSJDQXQM-VIFPVBQESA-N 348.454 -1.463 0 50 EAAA Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3P(=O)(O)O)c2n1 257356213 GWIWQYBELWODMD-FTWQFJAYSA-N 347.224 -2.089 0 50 EAAA CN(C[C@H](O)CN1CCCCC1)C[C@@H](O)CNS(=O)(=O)O 43193702 YCKLEKYAPAYKMV-RYUDHWBXSA-N 325.431 -1.482 0 50 EAAA O=C1NCCn2nc(C(=O)N3CC[C@@H](O)[C@@]4(CCCNC4=O)C3)cc21 1857685708 QNOMPAVSELUESI-MLGOLLRUSA-N 347.375 -1.270 0 50 EAAA O=C1CCCCN1CC(=O)N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1 91391206 CWGWCKHPNWUNIK-MLGOLLRUSA-N 339.392 -1.164 0 50 EAAA CC(C)NC(=O)c1nnc(N2CCN3C(=O)C(=O)NC[C@@H]3C2)n1C 328649623 ATTGCUNWXFENOB-SECBINFHSA-N 335.368 -1.900 0 50 EAAA COc1ccnc(N2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)CC2)n1 216543248 IKSNJVKCLORMSH-UHFFFAOYSA-N 332.320 -1.176 0 50 EAAA CN1CCO[C@@H]2CN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)C[C@@H]21 377647734 SMOZUITURNWXIS-NWDGAFQWSA-N 328.394 -1.173 0 50 EAAA Cn1cc(S(=O)(=O)N2CC[C@@H]3NCCC[C@@H]3C2)c(=O)n(C)c1=O 1857677746 BVIGJKDAXIYXCG-MNOVXSKESA-N 342.421 -1.153 0 50 EAAA COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)CN1CCN(C)CC1 20405254 RKKJRQMJDPTTRQ-JQWIXIFHSA-N 345.421 -1.150 0 50 EAAA COC(=O)[C@@H]1CCCN(C(=O)NCCNS(=O)(=O)N(C)C)C1 408522550 BEPFOQPLAWMWII-SNVBAGLBSA-N 336.414 -1.023 0 50 EAAA O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 18166873 XCAXTILLADBPII-PXMDKTAGSA-N 347.125 -1.506 0 50 EAAA COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(C)CC1 20405259 RKKJRQMJDPTTRQ-ZYHUDNBSSA-N 345.421 -1.150 0 50 EAAA O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 25663160 OTXTVZCNOLCXPB-JZRPKSSGSA-N 343.332 -2.766 0 50 EAAA Cc1cnc(CNC(=O)[C@]23CNC[C@H]2CN(S(C)(=O)=O)C3)cn1 210376719 ZNSICZJSMJUCJL-FZMZJTMJSA-N 339.421 -1.118 0 50 EAAA Cn1nnnc1SCCNC(=O)[C@@H]1CCCN1S(C)(=O)=O 219223669 LWXCYBFKLCLUNZ-QMMMGPOBSA-N 334.427 -1.158 0 50 EAAA CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](NS(C)(=O)=O)C1 408140207 QQRNZRHVNGEZIV-VHSXEESVSA-N 341.455 -1.290 0 50 EAAA O=C1C[C@@H](C(=O)O)C2(CCN(C(=O)CN3CCOCC3)CC2)N1 92099124 KKKCALMKGBFNGR-NSHDSACASA-N 325.365 -1.100 0 50 EAAA Cc1cc(C(=O)N[C@H]2CCN(C(=O)CNC(N)=O)C[C@@H]2O)no1 1565514168 WOMVSUQHPVYKIQ-WPRPVWTQSA-N 325.325 -1.657 0 50 EAAA Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1 2809615 XUTQHTOXGKVJPN-XRGYYRRGSA-N 328.379 -1.117 0 50 EAAA biogenic COc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2C[C@@H](N)CN2)cc1 67790608 UJFHPGUENOZPGA-MFKMUULPSA-N 342.421 -1.221 0 50 EAAA CNC(=O)C[C@]1(O)CCCN(C(=O)CN2CCN(C)C(=O)C2)C1 644038578 OHOOAIKFYPCYEB-OAHLLOKOSA-N 326.397 -1.750 0 50 EAAA O=C(CO)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72429224 JMOIPTJZGCXYCU-OLZOCXBDSA-N 325.390 -1.116 0 50 EAAA CS(=O)(=O)N1CCN(C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)CC1 239165199 NREYDRSDQRDRSR-GWOFURMSSA-N 330.362 -1.256 0 50 EAAA COCC(=O)N1CCN(Cc2nccn2C)[C@@H]2CS(=O)(=O)C[C@@H]21 1565525669 IEBJIBUROJISKG-NEPJUHHUSA-N 342.421 -1.124 0 50 EAAA O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 2885378 IINXKQHEAQATBT-UHFFFAOYSA-N 348.425 -1.367 0 50 EAAA O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O 13536447 MCKAJXMRULSUKI-FTYOSCRSSA-N 340.114 -3.601 0 50 EAAA in-vitro CC(=O)Cn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 20026495 PVJRLCLLNAEBBU-UHFFFAOYSA-N 348.407 -1.230 0 50 EAAA NC(=O)C(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72410928 DXCMSNLTSMUCOL-NEPJUHHUSA-N 338.389 -1.623 0 50 EAAA O=C1NCCN2CCN(C(=O)c3cc(-n4cnnn4)ccc3O)C[C@@H]12 65466887 WGOAJAFUOIIUPI-LBPRGKRZSA-N 343.347 -1.376 0 50 EAAA CCN(CCn1cccn1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952964896 PPPQMVFSNMSRIG-UHFFFAOYSA-N 341.393 -1.009 0 50 EAAA O=C(CCN1CCN(CCO)[C@H]2CS(=O)(=O)C[C@H]21)N1CCCC1 247803421 XCNSZXVTKKWWFU-KGLIPLIRSA-N 345.465 -1.226 0 50 EAAA CN1CCN([C@H]2CN(c3ncnc4c3CCNCC4)C[C@@H]2O)CC1 72430142 UZBYVKDSSJIDSU-HOTGVXAUSA-N 332.452 -1.038 0 50 EAAA Cn1cc(S(=O)(=O)N2C[C@H]3CNC[C@@]3(CO)C2)c(=O)n(C)c1=O 1772711813 XLKWWOHFHLDQLO-RNCFNFMXSA-N 344.393 -2.714 0 50 EAAA Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1 1532627 LTFMZDNNPPEQNG-SRQIZXRXSA-N 347.224 -1.541 0 50 EAAA biogenic,in-vitro COC(=O)[C@@H](CO)NC(=O)CC1(n2cnnn2)CCSCC1 2325875058 FIVXZLDGLBYJCF-SECBINFHSA-N 329.382 -1.064 0 50 EAAA Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)(O)O[C@H]32)c(=O)[nH]1 66155306 UASRYODFRYWBRC-FTWQFJAYSA-N 345.208 -1.524 0 50 EAAA in-vitro Cc1nnnn1CCC(=O)N1CCN(CCN2CCOCC2)CC1 299770058 LFKKWVQUWUKXGT-UHFFFAOYSA-N 337.428 -1.152 0 50 EAAA