PC-Compounds ::= { { id { id cid 640 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15 }, aid2 { 10, 11, 8, 24, 12, 28, 13, 16, 10, 13, 14, 13, 16, 26, 9, 11, 17, 10, 19, 20, 18, 12, 21, 22, 23, 15, 25, 16, 27 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 9, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 12, below 21, 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 }, conformers { { x { { 45134, 10, -4 }, { 26166, 10, -4 }, { 57867, 10, -4 }, { 54364, 10, -4 }, { 37044, 10, -4 }, { 37044, 10, -4 }, { 45704, 10, -4 }, { 32044, 10, -4 }, { 28954, 10, -4 }, { 37044, 10, -4 }, { 42044, 10, -4 }, { 47922, 10, -4 }, { 45704, 10, -4 }, { 28384, 10, -4 }, { 28384, 10, -4 }, { 37044, 10, -4 }, { 34859, 10, -4 }, { 42568, 10, -4 }, { 25854, 10, -4 }, { 2329, 10, -3 }, { 48168, 10, -4 }, { 42349, 10, -4 }, { 49631, 10, -4 }, { 2, 10, 0 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 23014, 10, -4 }, { 61511, 10, -4 } }, y { { -12153, 10, -4 }, { -29754, 10, -4 }, { -28709, 10, -4 }, { 3725, 10, -4 }, { 33725, 10, -4 }, { 3725, 10, -4 }, { 18725, 10, -4 }, { -21664, 10, -4 }, { -12153, 10, -4 }, { -6275, 10, -4 }, { -21664, 10, -4 }, { -29754, 10, -4 }, { 8725, 10, -4 }, { 8725, 10, -4 }, { 18725, 10, -4 }, { 23725, 10, -4 }, { -27188, 10, -4 }, { -3461, 10, -4 }, { -6784, 10, -4 }, { -14675, 10, -4 }, { -20694, 10, -4 }, { -32472, 10, -4 }, { -35714, 10, -4 }, { -29106, 10, -4 }, { 5625, 10, -4 }, { 21825, 10, -4 }, { 21825, 10, -4 }, { -33725, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 11, 14, 15 }, aid2 { 13, 14, 13, 16, 2, 6, 12, 15, 16 } } } } } }, 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 { 343, 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 5 }, { 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 3 }, { 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 2 }, { 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 '00000371C07338000000000000000000000000000001200000002000 00000000000000000000001E00100800000814E18006010003C006008800215650008000000002 000800000800408110020080000E40000F17220300C0B030020000000000000000000000000000 000000000000000000'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 "1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimid ine-2,4-dione" }, { 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 "1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-d ione" }, { 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 "1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-d ione" }, { 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 "1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-d ione" }, { 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 "1-[5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4 -dione" }, { 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 "1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidine-2, 4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9( 11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MXHRCPNRJAMMIM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -16, 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 "228.07462149" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C9H12N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "228.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=O)NC2=O)CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=O)NC2=O)CO)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 { 991, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "228.07462149" } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }