PC-Compound ::= { id { id cid 128 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10 }, aid2 { 9, 11, 19, 11, 6, 10, 9, 10, 17, 7, 9, 12, 8, 13, 14, 11, 15, 16, 18 }, order { double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 12, 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 }, conformers { { x { { 45691, 10, -4 }, { 36711, 10, -4 }, { 50724, 10, -4 }, { 2309, 10, -3 }, { 2809, 10, -3 }, { 3309, 10, -3 }, { 38968, 10, -4 }, { 34901, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 40778, 10, -4 }, { 29231, 10, -4 }, { 43275, 10, -4 }, { 44108, 10, -4 }, { 30594, 10, -4 }, { 29761, 10, -4 }, { 2809, 10, -3 }, { 14103, 10, -4 }, { 40355, 10, -4 } }, y { { -2154, 10, -3 }, { 25512, 10, -4 }, { 15331, 10, -4 }, { -8939, 10, -4 }, { -24328, 10, -4 }, { -8939, 10, -4 }, { -849, 10, -4 }, { 8286, 10, -4 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { 16376, 10, -4 }, { -1366, 10, -4 }, { -5309, 10, -4 }, { 2618, 10, -4 }, { 12746, 10, -4 }, { 4819, 10, -4 }, { -30528, 10, -4 }, { -20366, 10, -4 }, { 30528, 10, -4 } }, style { annotation { wavy }, aid1 { 6 }, aid2 { 12 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 212, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C0633000000000000000000000000000000100000000000000 000000000000000000001E00100800000828C18004010802C00200280001913C00000001000000 010081880000004012008800144000041200000000BC1702000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(5-oxidanylidene-1,4-dihydroimidazol-4-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(5-keto-2-imidazolin-4-yl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H, 9,10)(H,7,8,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HEXMLHKQVUFYME-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 156053492, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C6H8N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 15613932, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=NC(C(=O)N1)CCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=NC(C(=O)N1)CCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 788, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 156053492, 10, -6 } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }