PC-Compounds ::= { { id { id cid 15106178 }, 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 }, element { o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16 }, aid2 { 11, 37, 13, 38, 4, 6, 7, 8, 5, 17, 18, 9, 19, 20, 11, 12, 21, 22, 23, 24, 25, 26, 10, 27, 28, 15, 29, 30, 14, 13, 31, 16, 16, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5269, 10, -3 }, { 3269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 5269, 10, -3 }, { 5889, 10, -3 }, { 5269, 10, -3 }, { 3269, 10, -3 }, { 2649, 10, -3 }, { 3269, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 6621, 10, -3 }, { 6001, 10, -3 }, { 5381, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 } }, y { { -119, 10, -2 }, { -319, 10, -2 }, { -19, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -119, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { 231, 10, -2 }, { 281, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { -269, 10, -2 }, { -269, 10, -2 }, { 381, 10, -2 }, { -319, 10, -2 }, { 13926, 10, -4 }, { 7023, 10, -4 }, { 7274, 10, -4 }, { 14177, 10, -4 }, { -81, 10, -2 }, { -19, 10, -2 }, { 43, 10, -2 }, { 43, 10, -2 }, { -19, 10, -2 }, { -81, 10, -2 }, { 28926, 10, -4 }, { 22023, 10, -4 }, { 22274, 10, -4 }, { 29177, 10, -4 }, { -138, 10, -2 }, { -3, 10, 0 }, { 381, 10, -2 }, { 443, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { -15, 10, -1 }, { -381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 12, 13, 14 }, aid2 { 11, 12, 14, 13, 16, 16 } } } } } }, 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 { 201, 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 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 5 }, { 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 '00000371E07030000000000000000000000000000000000000003000 00000000000000010000001A00000800000E048098003206800002008002204200000200002020 0008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,1-dimethylhexyl)benzene-1,4-diol" }, { 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 "2-(2-methylheptan-2-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylheptan-2-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylheptan-2-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylheptan-2-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,1-dimethylhexyl)hydroquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H22O2/c1-4-5-6-9-14(2,3)12-10-11(15)7-8-13(12) 16/h7-8,10,15-16H,4-6,9H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JWUNLNNCUQLSNK-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 { 5, 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 "222.161979940" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H22O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "222.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C)(C)C1=C(C=CC(=C1)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C)(C)C1=C(C=CC(=C1)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 { 405, 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 "222.161979940" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }