PC-Compounds ::= { { id { id cid 35370 }, 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 }, element { o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value 1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 19, 19, 19 }, aid2 { 11, 13, 14, 29, 16, 18, 11, 15, 16, 8, 10, 16, 18, 28, 9, 12, 13, 20, 12, 21, 22, 23, 14, 24, 25, 26, 17, 27, 18, 19, 30, 31, 32 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 12, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 14, below 24, parity clockwise, 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 }, conformers { { x { { 58858, 10, -4 }, { 71591, 10, -4 }, { 68089, 10, -4 }, { 50768, 10, -4 }, { 50768, 10, -4 }, { 3989, 10, -3 }, { 59428, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 45768, 10, -4 }, { 50768, 10, -4 }, { 42678, 10, -4 }, { 55768, 10, -4 }, { 61646, 10, -4 }, { 42108, 10, -4 }, { 59428, 10, -4 }, { 42108, 10, -4 }, { 50768, 10, -4 }, { 33448, 10, -4 }, { 39645, 10, -4 }, { 45244, 10, -4 }, { 39578, 10, -4 }, { 37014, 10, -4 }, { 61892, 10, -4 }, { 56074, 10, -4 }, { 63355, 10, -4 }, { 36739, 10, -4 }, { 64798, 10, -4 }, { 75236, 10, -4 }, { 36548, 10, -4 }, { 28078, 10, -4 }, { 30348, 10, -4 } }, y { { -12153, 10, -4 }, { -28709, 10, -4 }, { 3725, 10, -4 }, { 33725, 10, -4 }, { 3725, 10, -4 }, { -29754, 10, -4 }, { 18725, 10, -4 }, { -28709, 10, -4 }, { -27663, 10, -4 }, { -21664, 10, -4 }, { -6275, 10, -4 }, { -12153, 10, -4 }, { -21664, 10, -4 }, { -29754, 10, -4 }, { 8725, 10, -4 }, { 8725, 10, -4 }, { 18725, 10, -4 }, { 23725, 10, -4 }, { 23725, 10, -4 }, { -20694, 10, -4 }, { -3461, 10, -4 }, { -6784, 10, -4 }, { -14675, 10, -4 }, { -20694, 10, -4 }, { -32472, 10, -4 }, { -35714, 10, -4 }, { 5625, 10, -4 }, { 21825, 10, -4 }, { -33725, 10, -4 }, { 29094, 10, -4 }, { 26825, 10, -4 }, { 18355, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 10, 11, 13, 15, 17 }, aid2 { 15, 16, 16, 18, 6, 5, 14, 17, 18 } } } } } }, 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 { 484, 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 6 }, { 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 2 }, { 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 3 }, { 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 '00000371C073B8000000000000000000000000000001200000002000 00000000000000000000001E00180800000C3CE18006030003C006008A02015650008000000000 0000000108004083100200C1000F40000E07220300C0B030020000000000000000000000000000 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 "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-y l]-5-methyl-pyrimidine-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 "2021.10.14" }, value sval "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-meth ylpyrimidine-2,4-dione" }, { 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 "1-[(2R,4S,5S)-4-azido-5-(hydroxymethy l)oxolan-2-yl]-5-methylpyrimidine-2,4-dione" }, { 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 "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-meth ylpyrimidine-2,4-dione" }, { 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 "1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-meth 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 "2021.10.14" }, value sval "1-[(2R,4S,5S)-4-azido-5-methylol-tetrahydrofuran-2-yl]-5-m ethyl-pyrimidine-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14- 11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HBOMLICNUCNMMY-XLPZGREQSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.09675391" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H13N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]" }, { 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 { 932, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.09675391" } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }