PC-Compounds ::= { { id { id cid 49790185 }, 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, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 19, 20, 6, 32, 7, 8, 24, 7, 11, 7, 9, 23, 10, 11, 12, 13, 14, 15, 25, 19, 26, 20, 27, 17, 28, 18, 29, 17, 18, 22, 30, 31, 21, 21, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 47026, 10, -4 }, { 55116, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 56808, 10, -4 }, { 3732, 10, -3 }, { 60875, 10, -4 }, { 61808, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 7082, 10, -3 }, { 54997, 10, -4 }, { 6901, 10, -3 }, { 74888, 10, -4 }, { 59064, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 73077, 10, -4 }, { 3732, 10, -3 }, { 42418, 10, -4 }, { 67974, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 74464, 10, -4 }, { 48831, 10, -4 }, { 81054, 10, -4 }, { 5542, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 78741, 10, -4 }, { 75599, 10, -4 }, { 67413, 10, -4 } }, y { { -41783, 10, -4 }, { -41783, 10, -4 }, { -6783, 10, -4 }, { 3162, 10, -4 }, { -1085, 10, -3 }, { -11783, 10, -4 }, { -6783, 10, -4 }, { 5241, 10, -4 }, { -21783, 10, -4 }, { 14377, 10, -4 }, { -3419, 10, -4 }, { -26783, 10, -4 }, { -26783, 10, -4 }, { 15422, 10, -4 }, { 22467, 10, -4 }, { 32648, 10, -4 }, { 24558, 10, -4 }, { 31602, 10, -4 }, { -36783, 10, -4 }, { -36783, 10, -4 }, { -41783, 10, -4 }, { 41783, 10, -4 }, { -5583, 10, -4 }, { 7311, 10, -4 }, { -4067, 10, -4 }, { -23683, 10, -4 }, { -23683, 10, -4 }, { 10406, 10, -4 }, { 21819, 10, -4 }, { 25206, 10, -4 }, { 36618, 10, -4 }, { -9883, 10, -4 }, { -47983, 10, -4 }, { 39261, 10, -4 }, { 47447, 10, -4 }, { 44305, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 8, 9, 9, 10, 10, 12, 13, 14, 15, 16, 16, 19, 20 }, aid2 { 7, 8, 7, 11, 3, 11, 12, 13, 14, 15, 19, 20, 17, 18, 17, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 365, 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 3 }, { 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 '00000371C07B21000400000000000000000000000001600000003060 0000000000000001D000001F02100800000C1EE19F2E3F9096C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0E00E40000020000000008000004000 000000000000000000'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 "(3-chloro-5-fluoro-phenyl)-[5-(p-tolyl)-1H-imidazol-2-yl]m ethanol" }, { 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 "(3-chloro-5-fluorophenyl)-[5-(4-methylphenyl)-1H-imidazol- 2-yl]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 "(3-chloro-5-fluorophenyl)-[5-(4-methylphenyl)-1H-im idazol-2-yl]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 "(3-chloro-5-fluorophenyl)-[5-(4-methylphenyl)-1H-imidazol- 2-yl]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 "(3-chloranyl-5-fluoranyl-phenyl)-[5-(4-methylphenyl)-1H-im idazol-2-yl]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 "(3-chloro-5-fluoro-phenyl)-[5-(p-tolyl)-1H-imidazol-2-yl]m ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14ClFN2O/c1-10-2-4-11(5-3-10)15-9-20-17(21-15 )16(22)12-6-13(18)8-14(19)7-12/h2-9,16,22H,1H3,(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 "OYIMQJWYDOHYKE-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 { 37, 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 "316.0778689" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14ClFN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CN=C(N2)C(C3=CC(=CC(=C3)Cl)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CN=C(N2)C(C3=CC(=CC(=C3)Cl)F)O" }, { 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 "316.0778689" } }, 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 } } }