PC-Compounds ::= { { id { id cid 49792242 }, 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 { cl, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 5, 35, 8, 11, 25, 8, 16, 6, 8, 23, 7, 10, 9, 12, 13, 17, 14, 24, 15, 16, 26, 27, 28, 14, 29, 30, 18, 19, 31, 32, 33, 34, 20, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 8, below 23, 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 { { 69942, 10, -4 }, { 2866, 10, -3 }, { 55116, 10, -4 }, { 47026, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 61808, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71753, 10, -4 }, { 56808, 10, -4 }, { 2, 10, 0 }, { 7582, 10, -3 }, { 77631, 10, -4 }, { 85765, 10, -4 }, { 87576, 10, -4 }, { 91643, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 56405, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 59329, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2866, 10, -3 }, { 75109, 10, -4 }, { 88287, 10, -4 }, { 9122, 10, -3 }, { 97809, 10, -4 } }, y { { -3419, 10, -4 }, { 11488, 10, -4 }, { 742, 10, -3 }, { 21433, 10, -4 }, { 6488, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -18512, 10, -4 }, { -8512, 10, -4 }, { 14852, 10, -4 }, { -3512, 10, -4 }, { -23512, 10, -4 }, { -18512, 10, -4 }, { 13807, 10, -4 }, { 23512, 10, -4 }, { -23512, 10, -4 }, { 4671, 10, -4 }, { 21897, 10, -4 }, { 3626, 10, -4 }, { 20852, 10, -4 }, { 11716, 10, -4 }, { 12688, 10, -4 }, { -5412, 10, -4 }, { 1356, 10, -4 }, { 1857, 10, -4 }, { -412, 10, -4 }, { -8882, 10, -4 }, { -29712, 10, -4 }, { -21612, 10, -4 }, { 29176, 10, -4 }, { -18143, 10, -4 }, { -26612, 10, -4 }, { -28882, 10, -4 }, { 17688, 10, -4 }, { 27561, 10, -4 }, { -2038, 10, -4 }, { 25867, 10, -4 }, { 11068, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 6, 7, 9, 10, 11, 13, 15, 15, 18, 19, 20, 21 }, aid2 { 8, 11, 8, 16, 2, 7, 10, 9, 13, 14, 16, 14, 18, 19, 20, 21, 22, 22 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 367, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B20000400000000000000000000000001600000003060 0000000000000001D000001E02100800000C1EE19F263F9096C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0E00E80000200001100000000040000 220000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl) methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl) methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethyl phenyl)methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl) methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl) methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl) methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17ClN2O/c1-11-6-5-8-13(12(11)2)17(22)18-20-10 -16(21-18)14-7-3-4-9-15(14)19/h3-10,17,22H,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PXQQARHTWKEICB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "312.1029409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C(C2=NC=C(N2)C3=CC=CC=C3Cl)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C(C2=NC=C(N2)C3=CC=CC=C3Cl)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 489, 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 "312.1029409" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }