PC-Compounds ::= { { id { id cid 3236177 }, 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 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 12, 12, 13, 15, 16, 17, 17, 18 }, aid2 { 11, 15, 10, 14, 8, 18, 10, 11, 12, 11, 13, 14, 16, 22, 16, 10, 13, 14, 15, 19, 20, 21, 17, 18, 23, 24 }, order { single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 8859, 10, -3 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 2, 10, 0 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 44487, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 8859, 10, -3 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 94426, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 90516, 10, -4 }, { 56438, 10, -4 }, { 100626, 10, -4 }, { 44487, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 } }, y { { -1406, 10, -3 }, { 13988, 10, -4 }, { 13988, 10, -4 }, { 7352, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { -8, 10, -3 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { 2035, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 3988, 10, -4 }, { 13933, 10, -4 }, { 16012, 10, -4 }, { 7928, 10, -4 }, { -14112, 10, -4 }, { -6012, 10, -4 }, { -7212, 10, -4 }, { 18082, 10, -4 }, { 21676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 5, 6, 6, 8, 9, 9, 12, 16, 17 }, aid2 { 11, 15, 8, 18, 10, 11, 12, 11, 13, 16, 10, 13, 15, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 499, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 '000003718073B0004000000000000000000000000001620000002000 00000000000040018000001E04140000000C00E5D206B1B493D00008A9022B76F6008010014522 002910213E6C5280048848480004008802170AC000C00000000000000000000000000000000000 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 "N-isoxazol-3-yl-5-oxo-thiazolo[3,2-a]pyrimidine-6-carboxam ide" }, { 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 "N-(3-isoxazolyl)-5-oxo-6-thiazolo[3,2-a]pyrimidinecarboxam ide" }, { 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 "N-(1,2-oxazol-3-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrim idine-6-carboxamide" }, { 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 "N-(1,2-oxazol-3-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6 -carboxamide" }, { 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 "N-(1,2-oxazol-3-yl)-5-oxidanylidene-[1,3]thiazolo[3,2-a]py rimidine-6-carboxamide" }, { 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 "N-isoxazol-3-yl-5-keto-thiazolo[3,2-a]pyrimidine-6-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H6N4O3S/c15-8(12-7-1-3-17-13-7)6-5-11-10-14(9( 6)16)2-4-18-10/h1-5H,(H,12,13,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOYQTOIZVLAVJN-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 { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "262.01606124" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H6N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "262.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CON=C1NC(=O)C2=CN=C3N(C2=O)C=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CON=C1NC(=O)C2=CN=C3N(C2=O)C=CS3" }, { 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 { 113, 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 "262.01606124" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }