PC-Compound ::= { id { id cid 25022239 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 11, 8, 11, 12, 8, 11, 12, 12, 19, 20, 8, 9, 10, 16, 17, 18, 13, 14, 15 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 32601, 10, -4 }, { 55202, 10, -4 }, { 2, 10, 0 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 42601, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 52111, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 54027, 10, -4 }, { 58008, 10, -4 }, { 50195, 10, -4 }, { 48801, 10, -4 }, { 42601, 10, -4 }, { 36401, 10, -4 }, { 2894, 10, -3 }, { 23571, 10, -4 } }, y { { 13294, 10, -4 }, { 693, 10, -4 }, { 693, 10, -4 }, { -17094, 10, -4 }, { -2094, 10, -4 }, { -17094, 10, -4 }, { 13294, 10, -4 }, { 3784, 10, -4 }, { 23294, 10, -4 }, { 16384, 10, -4 }, { 3784, 10, -4 }, { -12094, 10, -4 }, { 10488, 10, -4 }, { 183, 10, -2 }, { 22281, 10, -4 }, { 23294, 10, -4 }, { 29494, 10, -4 }, { 23294, 10, -4 }, { -23294, 10, -4 }, { -13994, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.372", software "Cactvs", source "xemistry.com", release "2010.07.16" }, value fval { 271, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.372", software "Cactvs", source "xemistry.com", release "2010.07.16" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.372", software "Cactvs", source "xemistry.com", release "2010.07.16" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.372", software "Cactvs", source "xemistry.com", release "2010.07.16" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.372", software "Cactvs", source "xemistry.com", release "2010.07.16" }, value binary '00000371C0633800000000000000000000000000000160000000000000 000000000000000000001E00100000000C44818000030803400400080001101802000000000000 0000014000008200000000040D0000000522100000000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.0", software "LexiChem", source "openeye.com", release "2010.07.16" }, value sval "5,5-dimethyl-2,4-dioxo-oxazolidine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.0", software "LexiChem", source "openeye.com", release "2010.07.16" }, value sval "5,5-dimethyl-2,4-dioxo-3-oxazolidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.0", software "LexiChem", source "openeye.com", release "2010.07.16" }, value sval "5,5-dimethyl-2,4-dioxo-1,3-oxazolidine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.0", software "LexiChem", source "openeye.com", release "2010.07.16" }, value sval "5,5-dimethyl-2,4-bis(oxidanylidene)-1,3-oxazolidine-3-carbox amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.0", software "LexiChem", source "openeye.com", release "2010.07.16" }, value sval "2,4-diketo-5,5-dimethyl-oxazolidine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2010.07.16" }, value sval "InChI=1S/C6H8N2O4/c1-6(2)3(9)8(4(7)10)5(11)12-6/h1-2H3,(H2,7 ,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2010.07.16" }, value sval "QCVGEOXPDFCNHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2010.07.16" }, value fval { 1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value fval { 172048407, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "C6H8N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value fval { 17213872, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.2", software "OEChem", source "openeye.com", release "2010.07.16" }, value sval "CC1(C(=O)N(C(=O)O1)C(=O)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.2", software "OEChem", source "openeye.com", release "2010.07.16" }, value sval "CC1(C(=O)N(C(=O)O1)C(=O)N)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.372", software "Cactvs", source "xemistry.com", release "2010.07.16" }, value fval { 897, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value fval { 172048407, 10, -6 } } }, count { heavy-atom 12, 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 2 } }