PC-Compounds ::= { { id { id cid 59033960 }, 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 }, element { zr, o, o, o, 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 }, charge { { aid 1, value 2 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 2, 3, 8, 9, 5, 15, 6, 6, 11, 7, 10, 7, 16, 12, 17, 13, 18, 19, 20, 21, 14, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { complex, complex, complex, complex, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 2, lbottom 10, right 7, rtop 6, rbottom 16, parity same, 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 }, conformers { { x { { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 44981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 34057, 10, -4 }, { 54378, 10, -4 }, { 63301, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 2612, 10, -3 }, { 43904, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 29308, 10, -4 }, { 39883, 10, -4 }, { 59127, 10, -4 }, { 55454, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { -8246, 10, -4 }, { -3246, 10, -4 }, { -3246, 10, -4 }, { 11754, 10, -4 }, { 6754, 10, -4 }, { 6754, 10, -4 }, { 11754, 10, -4 }, { -16906, 10, -4 }, { -14674, 10, -4 }, { 11754, 10, -4 }, { 21754, 10, -4 }, { -26754, 10, -4 }, { -11254, 10, -4 }, { 26754, 10, -4 }, { -6346, 10, -4 }, { 17954, 10, -4 }, { -16906, 10, -4 }, { -2078, 10, -3 }, { 17124, 10, -4 }, { 14854, 10, -4 }, { 6385, 10, -4 }, { 2758, 10, -3 }, { 20678, 10, -4 }, { -30739, 10, -4 }, { -28875, 10, -4 }, { -15239, 10, -4 }, { -5148, 10, -4 }, { 21385, 10, -4 }, { 29854, 10, -4 }, { 32123, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 153, 10, 0 } }, { 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 5 }, { 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 1 }, { 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 2 }, { 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 '00000371E07030000000000001000000000000000000000000002000 00000000000000000000001A00000800000804A08002020800000600880020D208000000000020 000808000000400004000021000210000000000021000000000000000000000000000000000000 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 "ethylene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+)" }, { 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 "ethene;(Z)-3-hydroxy-2-butenoic acid ethyl ester;zirconium(2+)" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+)" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+)" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethene;ethyl (Z)-3-oxidanylbut-2-enoate;zirconium(2+)" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethylene;(Z)-3-hydroxybut-2-enoic acid ethyl ester;zirconium(2+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H10O3.2C2H3.Zr/c1-3-9-6(8)4-5(2)7;2*1-2;/h4,7H, 3H2,1-2H3;2*1H,2H2;/q;2*-1;+2/b5-4-;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HEZRECIOCJEINI-OAWHIZORSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.014643" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H16O3Zr" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.46" }, { 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.C=[CH-].C=[CH-].[Zr+2]" }, { 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.C=[CH-].C=[CH-].[Zr+2]" }, { 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 { 465, 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 "274.014643" } }, count { heavy-atom 14, 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 4, tautomers -1 } } }