PC-Compounds ::= { { id { id cid 49792402 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 23, 5, 40, 6, 7, 27, 6, 13, 6, 9, 26, 8, 13, 10, 14, 11, 15, 12, 16, 19, 21, 17, 20, 28, 18, 29, 22, 30, 24, 31, 18, 32, 33, 23, 34, 25, 35, 36, 37, 38, 23, 39, 25, 41, 42 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, 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 }, conformers { { x { { 48736, 10, -4 }, { 22522, 10, -4 }, { 35255, 10, -4 }, { 48345, 10, -4 }, { 32467, 10, -4 }, { 38345, 10, -4 }, { 43345, 10, -4 }, { 43345, 10, -4 }, { 36534, 10, -4 }, { 52005, 10, -4 }, { 30657, 10, -4 }, { 52005, 10, -4 }, { 51435, 10, -4 }, { 34685, 10, -4 }, { 4648, 10, -3 }, { 60944, 10, -4 }, { 43345, 10, -4 }, { 34685, 10, -4 }, { 34724, 10, -4 }, { 60944, 10, -4 }, { 20711, 10, -4 }, { 50547, 10, -4 }, { 44669, 10, -4 }, { 70005, 10, -4 }, { 70005, 10, -4 }, { 28823, 10, -4 }, { 29358, 10, -4 }, { 57332, 10, -4 }, { 29315, 10, -4 }, { 50124, 10, -4 }, { 60873, 10, -4 }, { 43345, 10, -4 }, { 29315, 10, -4 }, { 3108, 10, -3 }, { 60873, 10, -4 }, { 21359, 10, -4 }, { 14545, 10, -4 }, { 20063, 10, -4 }, { 56713, 10, -4 }, { 2, 10, 0 }, { 75363, 10, -4 }, { 75363, 10, -4 } }, y { { -45184, 10, -4 }, { -7596, 10, -4 }, { 8959, 10, -4 }, { -552, 10, -4 }, { -8642, 10, -4 }, { -552, 10, -4 }, { 14837, 10, -4 }, { 24837, 10, -4 }, { -17777, 10, -4 }, { 29837, 10, -4 }, { -25867, 10, -4 }, { 39837, 10, -4 }, { 8959, 10, -4 }, { 29837, 10, -4 }, { -18822, 10, -4 }, { 2449, 10, -3 }, { 44837, 10, -4 }, { 39837, 10, -4 }, { -35003, 10, -4 }, { 45184, 10, -4 }, { -24822, 10, -4 }, { -27958, 10, -4 }, { -36048, 10, -4 }, { 29629, 10, -4 }, { 40045, 10, -4 }, { -13658, 10, -4 }, { 10875, 10, -4 }, { 10875, 10, -4 }, { 26737, 10, -4 }, { -13806, 10, -4 }, { 18291, 10, -4 }, { 51037, 10, -4 }, { 42937, 10, -4 }, { -40019, 10, -4 }, { 51383, 10, -4 }, { -18656, 10, -4 }, { -24174, 10, -4 }, { -30988, 10, -4 }, { -28606, 10, -4 }, { -1932, 10, -4 }, { 26508, 10, -4 }, { 43166, 10, -4 } }, 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 { 3, 3, 4, 4, 5, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 16, 17, 19, 20, 22, 24 }, aid2 { 6, 7, 6, 13, 2, 13, 10, 14, 11, 15, 12, 16, 19, 17, 20, 18, 22, 24, 18, 23, 25, 23, 25 } } } } } }, 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 { 448, 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 '00000371E07B20000400000000000000000000000001600000003060 C0000000000000C1D400001E02100800000C1EE19F263F90D6C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0E00E84000220001000000800044000 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-(1-naphthyl)-1H-imidazol-2-y l]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-(1-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 "(4-chloro-2-methylphenyl)-(5-naphthalen-1-yl-1H-imi dazol-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-naphthalen-1-yl-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-naphthalen-1-yl-1H-imidaz ol-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-(1-naphthyl)-1H-imidazol-2-y l]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/C21H17ClN2O/c1-13-11-15(22)9-10-16(13)20(25)21-23 -12-19(24-21)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,20,25H,1H3,(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 "IMOIDVRWJOZFLM-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 { 48, 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 "348.1029409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.8" }, { 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=CC4=CC=CC=C43)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=CC4=CC=CC=C43)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 "348.1029409" } }, 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 } } }