PC-Compounds ::= { { id { id cid 49795273 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 5, 34, 6, 7, 23, 6, 11, 6, 9, 22, 8, 11, 10, 12, 13, 14, 15, 16, 24, 17, 25, 19, 26, 20, 27, 18, 28, 29, 30, 31, 18, 32, 33, 21, 35, 21, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, below 22, 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 { { 31929, 10, -4 }, { 58144, 10, -4 }, { 45411, 10, -4 }, { 3232, 10, -3 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 44131, 10, -4 }, { 2866, 10, -3 }, { 2923, 10, -3 }, { 45981, 10, -4 }, { 50009, 10, -4 }, { 34186, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45942, 10, -4 }, { 30118, 10, -4 }, { 35996, 10, -4 }, { 51843, 10, -4 }, { 51307, 10, -4 }, { 23334, 10, -4 }, { 5135, 10, -3 }, { 56175, 10, -4 }, { 30542, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 61788, 10, -4 }, { 49586, 10, -4 }, { 23952, 10, -4 } }, y { { 4501, 10, -3 }, { 7423, 10, -4 }, { -9132, 10, -4 }, { 378, 10, -4 }, { 8468, 10, -4 }, { 378, 10, -4 }, { -1501, 10, -3 }, { -2501, 10, -3 }, { 17604, 10, -4 }, { -3001, 10, -3 }, { -9132, 10, -4 }, { -3001, 10, -3 }, { 25694, 10, -4 }, { 18649, 10, -4 }, { -4001, 10, -3 }, { -2501, 10, -3 }, { -4001, 10, -3 }, { -4501, 10, -3 }, { 3483, 10, -3 }, { 27785, 10, -4 }, { 35875, 10, -4 }, { 13484, 10, -4 }, { -11048, 10, -4 }, { -11048, 10, -4 }, { -2691, 10, -3 }, { 25046, 10, -4 }, { 13633, 10, -4 }, { -4311, 10, -3 }, { -19641, 10, -4 }, { -2191, 10, -3 }, { -3038, 10, -3 }, { -4311, 10, -3 }, { -5121, 10, -3 }, { 12439, 10, -4 }, { 39845, 10, -4 }, { 28433, 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, 7, 8, 8, 9, 9, 10, 12, 13, 14, 15, 17, 19, 20 }, aid2 { 6, 7, 6, 11, 2, 11, 10, 12, 13, 14, 15, 17, 19, 20, 18, 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 { 333, 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 '00000371C07B21000000000000000000000000000001600000003060 0000000000000001D000001F00100800000C1CE19F0E3F9096C99200A0033667640482802DB112 A009D920387C988A7EA2C099119470086CD003D8D82790C0A00E80000000001000000000000000 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-fluorophenyl)-[5-(o-tolyl)-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-fluorophenyl)-[5-(2-methylphenyl)-1H-imidazol-2-yl]meth anol" }, { 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-fluorophenyl)-[5-(2-methylphenyl)-1H-imidazol-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-fluorophenyl)-[5-(2-methylphenyl)-1H-imidazol-2-yl]meth anol" }, { 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-fluorophenyl)-[5-(2-methylphenyl)-1H-imidazol-2-yl]meth anol" }, { 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-fluorophenyl)-[5-(o-tolyl)-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/C17H15FN2O/c1-11-4-2-3-5-14(11)15-10-19-17(20-15) 16(21)12-6-8-13(18)9-7-12/h2-10,16,21H,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XEWHUFBQCTVNMZ-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.11684127" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15FN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.31" }, { 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=CC=C1C2=CN=C(N2)C(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=CC=CC=C1C2=CN=C(N2)C(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 "282.11684127" } }, count { heavy-atom 21, 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 } } }