PC-Compounds ::= { { id { id cid 54721127 }, 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, 33, 34, 35, 36, 37, 38, 39 }, element { cu, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 4, 5, 8, 10, 9, 11, 10, 11, 16, 38, 17, 39, 12, 20, 21, 13, 22, 23, 14, 15, 24, 25, 26, 27, 28, 29, 16, 30, 17, 31, 18, 19, 32, 33, 34, 35, 36, 37 }, order { complex, complex, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 10, lbottom 30, right 16, rtop 6, rbottom 18, parity any, type planar }, planar { left 15, ltop 11, lbottom 31, right 17, rtop 7, rbottom 19, parity any, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 68671, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 71131, 10, -4 }, { 77331, 10, -4 }, { 83531, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 97112, 10, -4 }, { 103312, 10, -4 }, { 109512, 10, -4 }, { 2, 10, 0 }, { 117341, 10, -4 } }, y { { 1, 10, 0 }, { -0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -0, 10, 0 }, { 0, 10, 0 }, { 826, 10, -4 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -15, 10, -1 }, { -212, 10, -2 }, { -15, 10, -1 }, { -15, 10, -1 }, { -212, 10, -2 }, { -15, 10, -1 }, { 212, 10, -2 }, { 212, 10, -2 }, { -0, 10, 0 }, { -62, 10, -2 }, { -0, 10, 0 }, { 0, 10, 0 }, { -62, 10, -2 }, { 0, 10, 0 }, { 119, 10, -2 }, { 119, 10, -2 } }, style { annotation { crossed, crossed }, aid1 { 14, 15 }, aid2 { 16, 17 } } } } } }, charge 0, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 29, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07038000000000400000000000000000000000000000000 00000000000000000000001A00000800000804A08002020800000600880020D208000000000020 000008000000400004000021000210000000000021000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;ethyl 3-hydroxybut-2-enoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;3-hydroxy-2-butenoic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;ethyl 3-hydroxybut-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;ethyl 3-hydroxybut-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;ethyl 3-oxidanylbut-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;3-hydroxybut-2-enoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H10O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2 H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PHEOPLDBPSLALW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.055585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H20CuO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.83" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Cu]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Cu]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 931, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.055585" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 3, tautomers -1 } } }