PC-Compounds ::= { { id { id cid 49795676 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 5, 27, 6, 7, 22, 6, 10, 6, 8, 21, 9, 10, 11, 12, 13, 14, 23, 15, 24, 16, 25, 18, 19, 26, 17, 28, 17, 29, 30, 20, 31, 20, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 8, below 21, 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 }, conformers { { x { { 2, 10, 0 }, { 58144, 10, -4 }, { 45411, 10, -4 }, { 3232, 10, -3 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 2923, 10, -3 }, { 50009, 10, -4 }, { 34186, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45942, 10, -4 }, { 30118, 10, -4 }, { 35996, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 51843, 10, -4 }, { 51307, 10, -4 }, { 23334, 10, -4 }, { 56175, 10, -4 }, { 30542, 10, -4 }, { 5135, 10, -3 }, { 61788, 10, -4 }, { 49586, 10, -4 }, { 23952, 10, -4 }, { 33474, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -20442, 10, -4 }, { 11991, 10, -4 }, { -4565, 10, -4 }, { 4946, 10, -4 }, { 13036, 10, -4 }, { 4946, 10, -4 }, { -10442, 10, -4 }, { 22172, 10, -4 }, { -20442, 10, -4 }, { -4565, 10, -4 }, { 30262, 10, -4 }, { 23217, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { 39397, 10, -4 }, { 32352, 10, -4 }, { 40442, 10, -4 }, { -35442, 10, -4 }, { -35442, 10, -4 }, { -40442, 10, -4 }, { 18052, 10, -4 }, { -6481, 10, -4 }, { -6481, 10, -4 }, { 29614, 10, -4 }, { 18201, 10, -4 }, { -22342, 10, -4 }, { 17007, 10, -4 }, { 44413, 10, -4 }, { 33, 10, -1 }, { 46106, 10, -4 }, { -38542, 10, -4 }, { -38542, 10, -4 }, { -46642, 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, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 6, 7, 6, 10, 2, 10, 11, 12, 13, 14, 15, 16, 18, 19, 17, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 309, 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 0000000000000001D000001F00100800000C1CE19F0E3D9096C99200A0033667640482802DB112 A009D920387C988A7EA2C099119470086CD003D8D82790C0A00E00000000000000000000000000 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 "[5-(2-fluorophenyl)-1H-imidazol-2-yl]-phenyl-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-fluorophenyl)-1H-imidazol-2-yl]-phenylmethanol" }, { 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-fluorophenyl)-1H-imidazol-2-yl]-phenylmethanol" }, { 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-fluorophenyl)-1H-imidazol-2-yl]-phenylmethanol" }, { 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-fluorophenyl)-1H-imidazol-2-yl]-phenyl-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-fluorophenyl)-1H-imidazol-2-yl]-phenyl-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/C16H13FN2O/c17-13-9-5-4-8-12(13)14-10-18-16(19-14 )15(20)11-6-2-1-3-7-11/h1-10,15,20H,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NDYJPOPRNXNWQR-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 { 27, 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 "268.10119120" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13FN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C2=NC=C(N2)C3=CC=CC=C3F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C2=NC=C(N2)C3=CC=CC=C3F)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 "268.10119120" } }, count { heavy-atom 20, 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 } } }