PC-Compounds ::= { { id { id cid 71216740 }, 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 }, element { o, o, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 10, 29, 10, 11, 33, 11, 6, 7, 8, 10, 9, 11, 18, 12, 13, 19, 20, 21, 22, 23, 24, 14, 25, 15, 26, 16, 27, 16, 28, 17, 30, 31, 32 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 18, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 5232, 10, -3 }, { 5232, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 45981, 10, -4 }, { 4732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 2112, 10, -3 }, { 2732, 10, -3 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5852, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 23291, 10, -4 } }, y { { 1461, 10, -3 }, { -271, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { -2405, 10, -3 }, { -3405, 10, -3 }, { 2215, 10, -3 }, { 1215, 10, -3 }, { 595, 10, -3 }, { -25, 10, -3 }, { 15581, 10, -4 }, { 2405, 10, -3 }, { 26319, 10, -4 }, { -595, 10, -3 }, { -595, 10, -3 }, { -2215, 10, -3 }, { -2215, 10, -3 }, { 1461, 10, -3 }, { -3405, 10, -3 }, { -4025, 10, -3 }, { -3405, 10, -3 }, { 3405, 10, -3 } }, style { annotation { wedge-down, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 7, 12, 13, 14, 15 }, aid2 { 8, 9, 12, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 305, 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 4 }, { 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 4 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000F00809800320880000200880220D208000200002000 0008880100008808203280151080600024C001088807CBC8E08FC0000000000000008000000000 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 "(2R)-2,3-dimethyl-2-(p-tolyl)butanedioic acid" }, { 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 "(2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2,3-dimethyl-2-(4-methylphenyl)butanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2,3-dimethyl-2-(p-tolyl)succinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H16O4/c1-8-4-6-10(7-5-8)13(3,12(16)17)9(2)11(1 4)15/h4-7,9H,1-3H3,(H,14,15)(H,16,17)/t9?,13-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IBLHCOLXPUSGML-WCRCJTMVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.10485899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H16O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)C(C)(C(C)C(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)[C@@](C)(C(C)C(=O)O)C(=O)O" }, { 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 { 746, 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 "236.10485899" } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }