PC-Compounds ::= { { id { id cid 56692303 }, 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 }, element { cl, 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, c, h, h, 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, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 6, 34, 7, 11, 28, 10, 11, 7, 8, 9, 10, 12, 14, 13, 15, 29, 16, 17, 30, 18, 31, 19, 32, 20, 33, 23, 24, 21, 35, 22, 36, 21, 37, 22, 38, 25, 39, 26, 40, 27, 41, 27, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 86701, 10, -4 }, { 46701, 10, -4 }, { 36701, 10, -4 }, { 38611, 10, -4 }, { 51701, 10, -4 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 56701, 10, -4 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 41701, 10, -4 }, { 61701, 10, -4 }, { 55361, 10, -4 }, { 61701, 10, -4 }, { 38041, 10, -4 }, { 35823, 10, -4 }, { 71701, 10, -4 }, { 55361, 10, -4 }, { 71701, 10, -4 }, { 38041, 10, -4 }, { 76701, 10, -4 }, { 46701, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 32714, 10, -4 }, { 60688, 10, -4 }, { 58601, 10, -4 }, { 6073, 10, -3 }, { 58601, 10, -4 }, { 32671, 10, -4 }, { 33601, 10, -4 }, { 74801, 10, -4 }, { 6073, 10, -3 }, { 74801, 10, -4 }, { 32671, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 } }, y { { -5352, 10, -4 }, { -45352, 10, -4 }, { -5352, 10, -4 }, { 10526, 10, -4 }, { 20036, 10, -4 }, { -5352, 10, -4 }, { 4648, 10, -4 }, { -5352, 10, -4 }, { -15352, 10, -4 }, { 10526, 10, -4 }, { 20036, 10, -4 }, { 3308, 10, -4 }, { -20352, 10, -4 }, { -14012, 10, -4 }, { -20352, 10, -4 }, { 28126, 10, -4 }, { 3308, 10, -4 }, { -30352, 10, -4 }, { -14012, 10, -4 }, { -30352, 10, -4 }, { -5352, 10, -4 }, { -35352, 10, -4 }, { 37262, 10, -4 }, { 27081, 10, -4 }, { 45352, 10, -4 }, { 35171, 10, -4 }, { 44307, 10, -4 }, { 861, 10, -3 }, { 861, 10, -3 }, { 8678, 10, -4 }, { -17252, 10, -4 }, { -19382, 10, -4 }, { -17252, 10, -4 }, { -10722, 10, -4 }, { 8678, 10, -4 }, { -33452, 10, -4 }, { -19382, 10, -4 }, { -33452, 10, -4 }, { 3791, 10, -3 }, { 21417, 10, -4 }, { 51016, 10, -4 }, { 34523, 10, -4 }, { 49323, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 8, 8, 9, 9, 12, 13, 14, 15, 16, 16, 17, 18, 19, 20, 23, 24, 25, 26 }, aid2 { 7, 11, 10, 11, 10, 12, 14, 13, 15, 17, 18, 19, 20, 23, 24, 21, 22, 21, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 447, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B20000600000000000000000000000001600000003060 C000000000000001D400001E02100800000C4EC19F243D9096C99200A0033667640482802DB117 A009D920387E988A6EA2C19B119470086ED003D8D82790C0E00E84000000000000000800000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)meth anol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(4-chlorophenyl)-(2-phenyl-1H-imidazol-5-yl)methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H16Cl2N2O/c23-18-10-6-16(7-11-18)22(27,17-8-12 -19(24)13-9-17)20-14-25-21(26-20)15-4-2-1-3-5-15/h1-14,27H,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ISQHMXQWKACDRW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.0639685" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H16Cl2N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NC=C(N2)C(C3=CC=C(C=C3)Cl)(C4=CC=C(C=C4)Cl )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=NC=C(N2)C(C3=CC=C(C=C3)Cl)(C4=CC=C(C=C4)Cl )O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 489, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.0639685" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }