PC-Compounds ::= { { id { id cid 637 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15 }, aid2 { 10, 11, 8, 24, 12, 26, 14, 11, 13, 14, 14, 16, 16, 28, 29, 9, 10, 17, 11, 18, 19, 12, 21, 20, 22, 23, 15, 25, 16, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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 10, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 9, below 20, 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 }, conformers { { x { { 45134, 10, -4 }, { 26166, 10, -4 }, { 57867, 10, -4 }, { 54364, 10, -4 }, { 37044, 10, -4 }, { 45704, 10, -4 }, { 37044, 10, -4 }, { 32044, 10, -4 }, { 28954, 10, -4 }, { 42044, 10, -4 }, { 37044, 10, -4 }, { 47922, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 28384, 10, -4 }, { 37044, 10, -4 }, { 34859, 10, -4 }, { 25854, 10, -4 }, { 2329, 10, -3 }, { 42568, 10, -4 }, { 48168, 10, -4 }, { 42349, 10, -4 }, { 49631, 10, -4 }, { 2, 10, 0 }, { 23014, 10, -4 }, { 61511, 10, -4 }, { 23014, 10, -4 }, { 31674, 10, -4 }, { 42413, 10, -4 } }, y { { -13703, 10, -4 }, { -31304, 10, -4 }, { -30259, 10, -4 }, { 2175, 10, -4 }, { 2175, 10, -4 }, { 17175, 10, -4 }, { 32175, 10, -4 }, { -23214, 10, -4 }, { -13703, 10, -4 }, { -23214, 10, -4 }, { -7825, 10, -4 }, { -31304, 10, -4 }, { 7175, 10, -4 }, { 7175, 10, -4 }, { 17175, 10, -4 }, { 22175, 10, -4 }, { -28738, 10, -4 }, { -8334, 10, -4 }, { -16225, 10, -4 }, { -5011, 10, -4 }, { -22244, 10, -4 }, { -34022, 10, -4 }, { -37264, 10, -4 }, { -30656, 10, -4 }, { 4075, 10, -4 }, { -35275, 10, -4 }, { 20275, 10, -4 }, { 35275, 10, -4 }, { 35275, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 10, 11, 13, 15 }, aid2 { 13, 14, 14, 16, 2, 12, 5, 15, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 355, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07338000000000000000000000000000001200000002000 00000000000000000000001E00100800000814E18006010003400600A800226674008000010002 000800001800108110020080000E4000071602030000B030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl ]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrim idinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidi n-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidi n-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-azanyl-1-[5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrim idin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrim idin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13) 16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CKTSBUTUHBMZGZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "227.09060590" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H13N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "227.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)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 "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "227.09060590" } }, 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 } } }