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30 1 IBEF endogenous,in-man CC(C=C[C@]1(O)C(C)=CC(=O)C[C@@]1(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)O 2356489872 NDFUYJPVVCJYNZ-UINVGFKBSA-N 442.461 -0.954 30 1 IBEF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCOc4ccccc4)nc32)[C@@H](O)[C@H]1O 89456421 DVQXUGVOZYMGAZ-MXTNKPTQSA-N 438.444 -0.406 30 1 IBEF CC1=C2C[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)C[C@H](C)[C@]2(O)CC1=O 2356649445 MTYMLDACNLVKSY-NPERSGAUSA-N 430.494 -0.991 30 1 IBEF CC(=O)O[C@H]1[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]([C@@]23C)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]12 255262416 RIJNMHDHICMZHI-USFZMJKXSA-N 438.473 -0.659 30 1 IBEF CC(=O)O[C@H]1O[C@H]([C@@]2(O)C3=CCCC(O)=C3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@@H]1O 2356342391 SORBFYNXEINFLY-GPHILITQSA-N 448.424 -0.012 30 1 IBEF CC(C)=CC[C@]12O[C@H]1C(=O)c1c(O)ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O 2356488048 XOKTZIGZEDDYOC-MPDMIKPRSA-N 436.413 -0.556 30 1 IBEF C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 100302140 SGKRLCUYIXIAHR-ZANMZITMSA-N 444.440 -0.504 30 3 IBEF in-vitro CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=CC1=O 36238148 POWXBBNMDWEACG-MELADBBJSA-N 442.317 -0.834 30 1 IBEF O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O 207083797 YYAOFRAEXXYSPX-STQMWFEESA-N 427.439 -0.140 30 1 IBEF C=C1[C@@H]2[C@H](C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@](C)(O)CC[C@@H]1C(=C)C(=O)O[C@@H]21 2356375509 FTIDKIAZUNXNCJ-JAMTYPNGSA-N 426.462 -0.994 30 1 IBEF CCCCC#Cc1nc(N)c2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1 49014197 HKPVWKWRGSVCLX-PBWSWVRCSA-N 427.354 -0.321 30 1 IBEF CS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCC3CC3)cc2)C(=O)NO)CC1 116375543 QOLUMVHWHHHJIU-KRWDZBQOSA-N 440.522 -0.344 30 1 IBEF CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@@H](O)[C@H]1O 26976150 WOAZCBPWCCREDO-MXKWNSRKSA-N 438.444 -0.751 30 1 IBEF in-vitro O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 238732133 QMVODIKHHIRSGI-ATFZIDOGSA-N 434.397 -0.122 30 1 IBEF CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@H]2[C@@H]1C[C@@H]1[C@@H](C(=O)c3c(O)cccc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biogenic,in-vitro O=C1/C(=C\c2ccc(O)c(O)c2)Oc2c1ccc(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O 238779856 SYRURBPRFQUYQS-HJLOJEQCSA-N 448.380 -0.402 30 1 IBEF COc1ccc(-c2c(C#N)c(N)nc(S[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)c2C#N)cc1 49068048 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169369104 OXMHNCPNQLVXCY-QBXXXUCRSA-N 433.461 -0.024 30 1 IBEF CC(C)=CC[C@@]12O[C@@H]1[C@@H](O)c1c(O)ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O 2356438846 VJOBJKZSRDWTFT-GOZPBFCESA-N 438.429 -0.706 30 1 IBEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H](C=O)[C@H]21 2356483433 KNNCRAFUQKPIRD-HOJOHGOQSA-N 426.462 -0.706 30 1 IBEF CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 28526809 VRUQYJXYEALKCT-OAHLLOKOSA-N 431.492 -0.771 30 1 IBEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)/C(=N/CCc3c[nH]cn3)C(C)=C1O)[C@@H]2COC(N)=O 169311258 KQMJTBYYTMHICE-CXVKLNPYSA-N 428.449 -0.214 30 1 IBEF C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(=C(N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12 2356827371 HQAQGNJHEDUYHE-DZZAAQMJSA-N 442.424 -0.438 30 1 IBEF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O 12405827 IVQJCRPENRVNSX-KSVNGYGVSA-N 426.408 -0.297 30 1 IBEF CO/N=C(\C(=O)N[C@H]1CN2CC(c3ccncc3)=C(C(=O)O)N2C1=O)c1csc(N)n1 29224079 JERJPMBNFKMPQU-UWSFFIOZSA-N 443.445 -0.476 30 1 IBEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCSCCO)=C(C)C1=O)[C@@H]2COC(N)=O 169310421 XZIPPOOZCYPDIW-ZBCMLKIBSA-N 439.490 -0.868 30 1 IBEF O=S(=O)(O)O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 257407288 DNDNWOWHUWNBCK-CAQDBRNFSA-N 448.475 -0.624 30 1 IBEF endogenous,in-man C=C1CS[C@H]([C@H](NC(=O)C[C@@H]2CCCS2)C(=O)OC[C@H](N)C(=O)O)N=C1C(=O)O 98209396 FCBSKCJFRDWCLK-TXFQPVFDSA-N 445.519 -0.133 30 1 IBEF in-vitro CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 257746698 ZAKICGFSIJSCSF-GIXDWBGYSA-N 449.569 -0.034 30 1 IBEF endogenous,in-man C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H]1C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12 2356376352 QTVJDJDBGXZYEA-RSOQFWGLSA-N 426.462 -0.848 30 1 IBEF C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H](C=O)[C@H]21 2356425163 HJSYMSKGABCBPS-ZKGYNDJGSA-N 428.478 -0.626 30 1 IBEF O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c21 14725393 ZZERRGHHDDWLEN-FYBUNIFDSA-N 448.380 -0.402 30 1 IBEF O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 59774746 MEHCTOVFPFJFEW-LFOPMREPSA-N 432.381 -0.107 30 1 IBEF C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 299888872 YDUGFTMNXJLIFF-HDPJUZMGSA-N 444.440 -0.348 30 3 IBEF investigational Cc1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 66113509 WXFYDENZLJLZQQ-OTINRYPKSA-N 429.429 -0.176 30 1 IBEF CC(C=C[C@]1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356555060 HLVPIMVSSMJFPS-FOLJNWBTSA-N 426.462 -0.492 30 1 IBEF COC(=O)c1c(O)cccc1C[C@H]1CC(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C1 28766318 LPQGOTNSXUCXFC-WDMGYXCWSA-N 446.456 -0.142 30 1 IBEF CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)[C@@]3(F)C(=O)c4c(O)cccc4C[C@@H]3C[C@@H]12 13736654 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30 1 IBEF CC(C)C[C@H](NC(=O)c1cc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)NCC#N 82065339 YQMBHXNWIJXAMW-INIZCTEOSA-N 445.524 -0.066 30 1 IBEF O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238776069 DNDNWOWHUWNBCK-NHYPOPJJSA-N 448.475 -0.624 30 1 IBEF O=C1C(=Cc2ccc(O)cc2)COc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356517495 LXFPGLZWBWQSME-DSTKQXLTSA-N 446.408 -0.065 30 1 IBEF CC(C)C(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2N[N])[C@H](O)[C@H](O)[C@@]1(C)O 2356811526 BFCFGZWWDWPXOJ-GGVSLVLHSA-N 442.424 -0.626 30 1 IBEF C=C1c2cccc(O)c2C(=O)[C@@H]2[C@@H]1C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]1(O)[C@@H]2O 253685868 IFKMWCQFPSLGDC-CNCZCAMXSA-N 428.441 -0.244 30 1 IBEF C=C(C)[C@H]1Cc2c(cc3oc(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(=O)c3c2O)O1 2356539150 DZNSXRUDBJAWGY-USSKIVTLSA-N 436.413 -0.305 30 1 IBEF CCCC(=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356584839 UQSFCPSWOYYLEN-BFYSQQLMSA-N 445.512 -0.418 30 1 IBEF C=C(C)[C@H](Cc1c(O)cc2oc(C)cc(=O)c2c1O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356636179 YCIBINBUYZMOOB-KUIZKKERSA-N 438.429 -0.184 30 1 IBEF CCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@]45O)C(=O)C3=C2C=C(C)N1 2356704302 PBLXMLFSQXRIOJ-PWRWCSNFSA-N 441.436 -0.013 30 1 IBEF N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O 95582644 NJAHRDUAPNLICL-IKGGRYGDSA-N 444.492 -0.902 30 1 IBEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@H](O)CC(=C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 2356762629 JKNPAHUOIQCBPE-WOCMSMNJSA-N 428.478 -0.300 30 1 IBEF C=C1CS[C@H]([C@H](NC(=O)C[C@H]2CCCS2)C(=O)OC[C@H](N)C(=O)O)N=C1C(=O)O 58660924 FCBSKCJFRDWCLK-XXSPCDMZSA-N 445.519 -0.133 30 1 IBEF in-vitro CC(=O)OC[C@]12[C@H](C=C(C)C(=O)[C@@H]1O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 2356424921 YYGPBFODSFWCGH-WUYRMDBWSA-N 438.429 -0.155 30 1 IBEF O=S(=O)(O)O/N=C(\CCCc1ccccc1)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14652379 AAVHHGNQWFTUKS-LGZSTVABSA-N 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