PC-Compounds ::= { { id { id cid 70603944 }, 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, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 36, 14, 35, 14, 5, 6, 10, 11, 7, 18, 19, 8, 20, 21, 9, 22, 23, 9, 24, 25, 26, 27, 14, 28, 29, 12, 13, 15, 30, 16, 31, 17, 32, 17, 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, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 212, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 1754, 10, -3 }, { 3486, 10, -3 }, { 1754, 10, -3 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 212, 10, -2 }, { 312, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 412, 10, -2 }, { 15419, 10, -4 }, { 11434, 10, -4 }, { 40966, 10, -4 }, { 36981, 10, -4 }, { 11434, 10, -4 }, { 15419, 10, -4 }, { 36981, 10, -4 }, { 40966, 10, -4 }, { 22215, 10, -4 }, { 30185, 10, -4 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 2, 10, 0 }, { 443, 10, -2 }, { 281, 10, -2 }, { 524, 10, -2 }, { 443, 10, -2 }, { 0, 10, 0 }, { 312, 10, -2 } }, y { { 0, 10, 0 }, { 6707, 10, -3 }, { 4975, 10, -3 }, { 4975, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 2975, 10, -3 }, { 5841, 10, -3 }, { 5841, 10, -3 }, { 6707, 10, -3 }, { 5841, 10, -3 }, { 5841, 10, -3 }, { 7573, 10, -3 }, { 6707, 10, -3 }, { 7573, 10, -3 }, { 50576, 10, -4 }, { 43673, 10, -4 }, { 43673, 10, -4 }, { 50576, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 6053, 10, -3 }, { 64516, 10, -4 }, { 6707, 10, -3 }, { 5304, 10, -3 }, { 811, 10, -2 }, { 6707, 10, -3 }, { 811, 10, -2 }, { 6707, 10, -3 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 15, 16 }, aid2 { 12, 13, 15, 16, 17, 17 } } } } } }, 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 { 235, 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 00000000000000010000001A00000800000E00809800300880000200880220D208000200002000 0008880100008808203280111080600024800008880788C8E08F80000000000000000000000000 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 "2-(1-phenylcyclohexyl)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-(1-phenylcyclohexyl)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-(1-phenylcyclohexyl)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-(1-phenylcyclohexyl)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-(1-phenylcyclohexyl)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-(1-phenylcyclohexyl)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/c15-13(16)11-14(9-5-2-6-10-14)12-7-3 -1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(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 "MCNGRRNIXUXRJV-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)(CC(=O)O)C2=CC=CC=C2.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)(CC(=O)O)C2=CC=CC=C2.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 } } }