PC-Compound ::= { id { id cid 54758562 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { p, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 9, 9, 9, 10, 11, 12, 13, 13, 13 }, aid2 { 2, 6, 7, 8, 9, 10, 19, 11, 12, 10, 14, 15, 11, 12, 13, 16, 17, 18 }, order { single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 3, lbottom 9, right 11, rtop 12, rbottom 4, parity opposite, type planar } }, 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 { { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 49272, 10, -4 } }, y { { 405, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { 1405, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { -461, 10, -3 }, { 1271, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { -1319, 10, -4 }, { 715, 10, -3 }, { 9419, 10, -4 }, { -1405, 10, -3 } } } } } }, charge -3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 263, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '0000037180603802000000000000000000000000000000000000000000 000000000000000000001A00000820000804A08002020000000310884080500082000000202000 000800400048010400000000001000000000090102000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(E)-2-hydroxy-3-oxido-4-oxo-pent-2-enyl] phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(E)-2-hydroxy-3-oxido-4-oxopent-2-enyl] phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(E)-2-hydroxy-3-oxido-4-oxopent-2-enyl] phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(E)-3-oxidanidyl-2-oxidanyl-4-oxidanylidene-pent-2-enyl] phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[(E)-2-hydroxy-4-keto-3-oxido-pent-2-enyl] phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H 3,(H2,9,10,11)/p-3/b5-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GCSBDMYNTBWBDK-SNAWJCMRSA-K" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -12, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 208985114, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C5H6O7P-3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 209070702, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)C(=C(COP(=O)([O-])[O-])O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)/C(=C(/COP(=O)([O-])[O-])\O)/[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 208985114, 10, -6 } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }