PC-Compounds ::= { { id { id cid 4392 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { p, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 8, 12, 14, 11, 30, 13, 31, 15, 39, 40, 12, 16, 17, 17, 18, 12, 13, 24, 25, 14, 26, 15, 27, 28, 29, 18, 19, 32, 20, 22, 33, 21, 34, 22, 23, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 27, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 93412, 10, -4 }, { 68066, 10, -4 }, { 42686, 10, -4 }, { 55504, 10, -4 }, { 85312, 10, -4 }, { 101512, 10, -4 }, { 99276, 10, -4 }, { 87548, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 52686, 10, -4 }, { 5855, 10, -3 }, { 58578, 10, -4 }, { 68083, 10, -4 }, { 76183, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49861, 10, -4 }, { 62926, 10, -4 }, { 52456, 10, -4 }, { 73602, 10, -4 }, { 79659, 10, -4 }, { 71731, 10, -4 }, { 39595, 10, -4 }, { 5966, 10, -3 }, { 67479, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 107172, 10, -4 }, { 96744, 10, -4 } }, y { { 19346, 10, -4 }, { 1702, 10, -4 }, { 6746, 10, -4 }, { 24324, 10, -4 }, { 13482, 10, -4 }, { 2521, 10, -3 }, { 11246, 10, -4 }, { 27446, 10, -4 }, { -10877, 10, -4 }, { -26972, 10, -4 }, { 6728, 10, -4 }, { -1372, 10, -4 }, { 14808, 10, -4 }, { 11702, 10, -4 }, { 17566, 10, -4 }, { -13924, 10, -4 }, { -18924, 10, -4 }, { -23925, 10, -4 }, { -8925, 10, -4 }, { -28925, 10, -4 }, { -23925, 10, -4 }, { -13924, 10, -4 }, { -28925, 10, -4 }, { 1209, 10, -4 }, { -5764, 10, -4 }, { 15789, 10, -4 }, { 8877, 10, -4 }, { 227, 10, -2 }, { 2188, 10, -3 }, { 1212, 10, -3 }, { 28925, 10, -4 }, { -18924, 10, -4 }, { -2725, 10, -4 }, { -35124, 10, -4 }, { -10824, 10, -4 }, { -23555, 10, -4 }, { -32024, 10, -4 }, { -34294, 10, -4 }, { 22678, 10, -4 }, { 5586, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 12, 13, 14, 16, 16, 18, 19, 20, 21 }, aid2 { 16, 17, 17, 18, 3, 9, 4, 15, 18, 19, 20, 22, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 475, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07338020000000000000000000000000001624000003000 0000000000005801F000001E00000820000C1CE19E0637D0B70C1710A0432463648082802D3112 A009D8203874988B78A2C099919E60086F8002DBC827F0B0020E08000040000000201000008000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofura n-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3,4-dihydroxy-5-(5-methyl-1-benzimidazolyl)-2-oxolanyl]me thyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]me thyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]me thyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(5-methylbenzimidazol-1-yl)-3,4-bis(oxidanyl)oxolan-2-y l]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofura n-2-yl]methyl dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)1 1(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HGUDFQQPANTQEU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.07733788" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H17N2O7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 134, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.07733788" } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }