PC-Compounds ::= { { id { id cid 70604252 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 36, 17, 35, 17, 5, 6, 10, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 9, 25, 26, 27, 28, 11, 12, 13, 14, 15, 29, 17, 30, 31, 16, 32, 16, 33, 34 }, order { single, single, single, double, single, 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, double, 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 }, conformers { { x { { 22388, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 4538, 10, -3 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 5404, 10, -3 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 25981, 10, -4 }, { 5404, 10, -3 }, { 4001, 10, -3 }, { 0, 10, 0 }, { 32388, 10, -4 } }, y { { 0, 10, 0 }, { 512, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 512, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 581, 10, -2 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 67277, 10, -4 }, { 60374, 10, -4 }, { 75123, 10, -4 }, { 82026, 10, -4 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 8595, 10, -3 }, { 8595, 10, -3 }, { 493, 10, -2 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { 331, 10, -2 }, { 331, 10, -2 }, { 25, 10, -1 }, { 481, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 14, 15 }, aid2 { 11, 12, 14, 15, 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 { 231, 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 3 }, { 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 '00000371E07030000400000000000000000000000000000000003060 00000000000000010000001A00000800000D00809800300880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8F08E80000000001000000000000000 200000000000000000'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-(2-cyclohexylphenyl)acetic acid;hydrochloride" }, { 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-cyclohexylphenyl)acetic acid;hydrochloride" }, { 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-cyclohexylphenyl)acetic acid;hydrochloride" }, { 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-cyclohexylphenyl)acetic acid;hydrochloride" }, { 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-cyclohexylphenyl)ethanoic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-cyclohexylphenyl)acetic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H18O2.ClH/c15-14(16)10-12-8-4-5-9-13(12)11-6-2 -1-3-7-11;/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WVTAREXIDXDAHD-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 "254.1073575" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H19ClO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.75" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)C2=CC=CC=C2CC(=O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)C2=CC=CC=C2CC(=O)O.Cl" }, { 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 "254.1073575" } }, count { heavy-atom 17, 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 2, tautomers -1 } } }