PC-Compounds ::= { { id { id cid 65400894 }, 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 { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 39, 11, 4, 6, 8, 11, 5, 16, 17, 7, 12, 18, 7, 19, 20, 21, 22, 9, 23, 24, 10, 25, 26, 13, 14, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 11, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 65614, 10, -4 }, { 51602, 10, -4 }, { 49791, 10, -4 }, { 41701, 10, -4 }, { 44791, 10, -4 }, { 57881, 10, -4 }, { 54791, 10, -4 }, { 43913, 10, -4 }, { 33968, 10, -4 }, { 2809, 10, -3 }, { 55669, 10, -4 }, { 38913, 10, -4 }, { 22212, 10, -4 }, { 2, 10, 0 }, { 3618, 10, -3 }, { 38601, 10, -4 }, { 36037, 10, -4 }, { 38667, 10, -4 }, { 63545, 10, -4 }, { 60981, 10, -4 }, { 54143, 10, -4 }, { 60856, 10, -4 }, { 49486, 10, -4 }, { 42204, 10, -4 }, { 28396, 10, -4 }, { 35677, 10, -4 }, { 33897, 10, -4 }, { 35269, 10, -4 }, { 43929, 10, -4 }, { 27228, 10, -4 }, { 18568, 10, -4 }, { 17196, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 23644, 10, -4 }, { 39825, 10, -4 }, { 41196, 10, -4 }, { 32536, 10, -4 }, { 69258, 10, -4 } }, y { { 7172, 10, -4 }, { 17352, 10, -4 }, { 127, 10, -4 }, { -5751, 10, -4 }, { -15262, 10, -4 }, { -5751, 10, -4 }, { -15262, 10, -4 }, { 8217, 10, -4 }, { 7172, 10, -4 }, { 15262, 10, -4 }, { 8217, 10, -4 }, { -23352, 10, -4 }, { 23352, 10, -4 }, { 9384, 10, -4 }, { 2114, 10, -3 }, { -382, 10, -4 }, { -8273, 10, -4 }, { -14292, 10, -4 }, { -8273, 10, -4 }, { -382, 10, -4 }, { -21428, 10, -4 }, { -16551, 10, -4 }, { 10935, 10, -4 }, { 14177, 10, -4 }, { 4454, 10, -4 }, { 1212, 10, -4 }, { -19708, 10, -4 }, { -28368, 10, -4 }, { -26996, 10, -4 }, { 26996, 10, -4 }, { 28368, 10, -4 }, { 19708, 10, -4 }, { 144, 10, -2 }, { 574, 10, -3 }, { 4368, 10, -4 }, { 16124, 10, -4 }, { 24784, 10, -4 }, { 26156, 10, -4 }, { 12188, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 3, 5 }, aid2 { 8, 12 } } } } } }, 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 { 239, 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 2 }, { 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 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 '00000371E07030000000000000000000000000000001800000000000 00000000000000000000001A00000800000F008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8D00F00000000000000000000000000 000001000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,3-dimethylbutyl)-3-methyl-cyclopentanecarboxylic 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 "1-(3,3-dimethylbutyl)-3-methyl-1-cyclopentanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,3-dimethylbutyl)-3-methylcyclopentane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,3-dimethylbutyl)-3-methylcyclopentane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,3-dimethylbutyl)-3-methyl-cyclopentane-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(3,3-dimethylbutyl)-3-methyl-cyclopentanecarboxylic 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/C13H24O2/c1-10-5-6-13(9-10,11(14)15)8-7-12(2,3)4/ h10H,5-9H2,1-4H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LRRCCTRSNNJLAO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "212.177630004" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H24O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "212.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCC(C1)(CCC(C)(C)C)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 "CC1CCC(C1)(CCC(C)(C)C)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 { 373, 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 "212.177630004" } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }