PC-Compounds ::= { { id { id cid 49790119 }, 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, 40, 41, 42, 43, 44, 45 }, element { o, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 4, 41, 6, 7, 27, 6, 15, 5, 6, 26, 9, 10, 8, 15, 14, 18, 11, 28, 12, 29, 17, 20, 17, 21, 14, 16, 22, 30, 31, 19, 23, 32, 19, 33, 34, 35, 36, 37, 38, 39, 40, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 26, 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, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 47579, 10, -4 }, { 68283, 10, -4 }, { 66591, 10, -4 }, { 51646, 10, -4 }, { 45768, 10, -4 }, { 61591, 10, -4 }, { 77418, 10, -4 }, { 86078, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 29945, 10, -4 }, { 43958, 10, -4 }, { 103399, 10, -4 }, { 94739, 10, -4 }, { 76373, 10, -4 }, { 103399, 10, -4 }, { 34013, 10, -4 }, { 86078, 10, -4 }, { 94739, 10, -4 }, { 2, 10, 0 }, { 48025, 10, -4 }, { 112338, 10, -4 }, { 112338, 10, -4 }, { 121399, 10, -4 }, { 121399, 10, -4 }, { 4548, 10, -3 }, { 66994, 10, -4 }, { 33301, 10, -4 }, { 56002, 10, -4 }, { 94739, 10, -4 }, { 8098, 10, -3 }, { 30368, 10, -4 }, { 80709, 10, -4 }, { 94739, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 42361, 10, -4 }, { 50547, 10, -4 }, { 53689, 10, -4 }, { 41413, 10, -4 }, { 112267, 10, -4 }, { 112267, 10, -4 }, { 126756, 10, -4 }, { 126756, 10, -4 } }, y { { 15028, 10, -4 }, { 12279, 10, -4 }, { -3813, 10, -4 }, { 5893, 10, -4 }, { -2197, 10, -4 }, { 4848, 10, -4 }, { 8212, 10, -4 }, { 13212, 10, -4 }, { -1152, 10, -4 }, { -11333, 10, -4 }, { -9242, 10, -4 }, { -19423, 10, -4 }, { 13212, 10, -4 }, { 8212, 10, -4 }, { -1734, 10, -4 }, { 23212, 10, -4 }, { -18378, 10, -4 }, { 23212, 10, -4 }, { 28212, 10, -4 }, { -8197, 10, -4 }, { -28558, 10, -4 }, { 7865, 10, -4 }, { 28558, 10, -4 }, { 13004, 10, -4 }, { 2342, 10, -3 }, { 6541, 10, -4 }, { 18344, 10, -4 }, { 4512, 10, -4 }, { -11981, 10, -4 }, { 2012, 10, -4 }, { -5882, 10, -4 }, { -23394, 10, -4 }, { 26312, 10, -4 }, { 34412, 10, -4 }, { -2031, 10, -4 }, { -7549, 10, -4 }, { -14363, 10, -4 }, { -3108, 10, -3 }, { -34222, 10, -4 }, { -26037, 10, -4 }, { 15676, 10, -4 }, { 1666, 10, -4 }, { 34758, 10, -4 }, { 9883, 10, -4 }, { 2654, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 5, 5, 7, 8, 8, 9, 10, 11, 12, 13, 13, 13, 16, 16, 18, 22, 23, 24 }, aid2 { 6, 7, 6, 15, 1, 9, 10, 15, 14, 18, 11, 12, 17, 17, 14, 16, 22, 19, 23, 19, 24, 25, 25 } } } } } }, 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 { 432, 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 '00000371E07B20000000000000000000000000000001600000003060 C0000000000000C1D400001E00100800000C1CE19F063F90D6C99200A0033667640482802DB112 A009D920387C988A7EA2C099119470086CD003D8D82790C0E00EC0000200001000008000040000 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 "(3,5-dimethylphenyl)-[5-(2-naphthyl)-1H-imidazol-2-yl]meth anol" }, { 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 "(3,5-dimethylphenyl)-[5-(2-naphthalenyl)-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 "(3,5-dimethylphenyl)-(5-naphthalen-2-yl-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 "(3,5-dimethylphenyl)-(5-naphthalen-2-yl-1H-imidazol-2-yl)m ethanol" }, { 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 "(3,5-dimethylphenyl)-(5-naphthalen-2-yl-1H-imidazol-2-yl)m ethanol" }, { 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 "(3,5-dimethylphenyl)-[5-(2-naphthyl)-1H-imidazol-2-yl]meth anol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20N2O/c1-14-9-15(2)11-19(10-14)21(25)22-23-13 -20(24-22)18-8-7-16-5-3-4-6-17(16)12-18/h3-13,21,25H,1-2H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HZCAWYVJOBSPKH-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 { 45, 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 "328.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.4" }, { 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(=C1)C(C2=NC=C(N2)C3=CC4=CC=CC=C4C=C3)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=CC(=CC(=C1)C(C2=NC=C(N2)C3=CC4=CC=CC=C4C=C3)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 "328.157563266" } }, count { heavy-atom 25, 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 } } }