PC-Compounds ::= { { id { id cid 49795540 }, 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, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 17, 22, 6, 32, 8, 10, 24, 8, 13, 7, 8, 23, 9, 11, 14, 15, 12, 13, 16, 25, 18, 19, 26, 17, 27, 28, 29, 30, 17, 31, 20, 33, 21, 34, 22, 35, 22, 36 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, 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 }, conformers { { x { { 3732, 10, -3 }, { 73077, 10, -4 }, { 2866, 10, -3 }, { 47026, 10, -4 }, { 55116, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 56808, 10, -4 }, { 45981, 10, -4 }, { 60875, 10, -4 }, { 61808, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54997, 10, -4 }, { 7082, 10, -3 }, { 59064, 10, -4 }, { 74888, 10, -4 }, { 6901, 10, -3 }, { 3732, 10, -3 }, { 42418, 10, -4 }, { 5135, 10, -3 }, { 67974, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 48831, 10, -4 }, { 74464, 10, -4 }, { 5542, 10, -3 }, { 81054, 10, -4 } }, y { { -46783, 10, -4 }, { 46783, 10, -4 }, { -1783, 10, -4 }, { 8162, 10, -4 }, { -585, 10, -3 }, { -6783, 10, -4 }, { -16783, 10, -4 }, { -1783, 10, -4 }, { -21783, 10, -4 }, { 10241, 10, -4 }, { -21783, 10, -4 }, { 19377, 10, -4 }, { 1581, 10, -4 }, { -31783, 10, -4 }, { -16783, 10, -4 }, { -31783, 10, -4 }, { -36783, 10, -4 }, { 27467, 10, -4 }, { 20422, 10, -4 }, { 36602, 10, -4 }, { 29558, 10, -4 }, { 37648, 10, -4 }, { -583, 10, -4 }, { 12311, 10, -4 }, { -18683, 10, -4 }, { 933, 10, -4 }, { -34883, 10, -4 }, { -11414, 10, -4 }, { -13683, 10, -4 }, { -22152, 10, -4 }, { -34883, 10, -4 }, { 4417, 10, -4 }, { 26819, 10, -4 }, { 15406, 10, -4 }, { 41618, 10, -4 }, { 30206, 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, 7, 7, 9, 10, 11, 12, 12, 14, 16, 18, 19, 20, 21 }, aid2 { 8, 10, 8, 13, 3, 9, 11, 14, 13, 16, 18, 19, 17, 17, 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 { 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 A009D920387E988A7EA2C19B119470086CD003D8D82790C0A00E84000020001000000800004000 200000000000000000'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 "(4-chloro-2-methyl-phenyl)-[5-(4-fluorophenyl)-1H-imidazol -2-yl]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 "(4-chloro-2-methylphenyl)-[5-(4-fluorophenyl)-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 "(4-chloro-2-methylphenyl)-[5-(4-fluorophenyl)-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 "(4-chloro-2-methylphenyl)-[5-(4-fluorophenyl)-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 "(4-chloranyl-2-methyl-phenyl)-[5-(4-fluorophenyl)-1H-imida zol-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 "(4-chloro-2-methyl-phenyl)-[5-(4-fluorophenyl)-1H-imidazol -2-yl]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/C17H14ClFN2O/c1-10-8-12(18)4-7-14(10)16(22)17-20- 9-15(21-17)11-2-5-13(19)6-3-11/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 "PXLLVRZFVYWZTK-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=C(C=CC(=C1)Cl)C(C2=NC=C(N2)C3=CC=C(C=C3)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=C(C=CC(=C1)Cl)C(C2=NC=C(N2)C3=CC=C(C=C3)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 } } }