PC-Compound ::= { id { id cid 4450490 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 15, 3, 33, 5, 7, 6, 7, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 26, 18, 27, 19, 28, 20, 29, 21, 22, 30, 23, 31, 23, 32, 24, 34, 24, 35, 25, 36, 25, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 2938, 10, -3 }, { 64302, 10, -4 }, { 54791, 10, -4 }, { 38611, 10, -4 }, { 51701, 10, -4 }, { 41701, 10, -4 }, { 46701, 10, -4 }, { 57579, 10, -4 }, { 35823, 10, -4 }, { 46701, 10, -4 }, { 67524, 10, -4 }, { 53511, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 73402, 10, -4 }, { 59389, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 69334, 10, -4 }, { 24067, 10, -4 }, { 46701, 10, -4 }, { 70046, 10, -4 }, { 47345, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 6073, 10, -3 }, { 79568, 10, -4 }, { 56868, 10, -4 }, { 65591, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 72979, 10, -4 }, { 20423, 10, -4 }, { 46701, 10, -4 } }, y { { -15352, 10, -4 }, { -2564, 10, -4 }, { 526, 10, -4 }, { 526, 10, -4 }, { 10036, 10, -4 }, { 10036, 10, -4 }, { -5352, 10, -4 }, { 18126, 10, -4 }, { 18126, 10, -4 }, { -15352, 10, -4 }, { 17081, 10, -4 }, { 27262, 10, -4 }, { 17081, 10, -4 }, { 27262, 10, -4 }, { -20352, 10, -4 }, { -20352, 10, -4 }, { 25171, 10, -4 }, { 35352, 10, -4 }, { 25171, 10, -4 }, { 35352, 10, -4 }, { -30352, 10, -4 }, { -30352, 10, -4 }, { 34307, 10, -4 }, { 34307, 10, -4 }, { -35352, 10, -4 }, { 11417, 10, -4 }, { 2791, 10, -3 }, { 11417, 10, -4 }, { 2791, 10, -3 }, { -17252, 10, -4 }, { 24523, 10, -4 }, { 41016, 10, -4 }, { -8629, 10, -4 }, { 24523, 10, -4 }, { 41016, 10, -4 }, { -33452, 10, -4 }, { -33452, 10, -4 }, { 39323, 10, -4 }, { 39323, 10, -4 }, { -41552, 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 { 3, 3, 4, 4, 5, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 5, 7, 6, 7, 6, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 422, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C07B20000400000000000000000000000001600000003060C0 00000000000001D400001C02040800000C0A811F20319096181000A0032662640082802D2115A0 2998202056988868A2C19B11942008688002C8C8271080C00E0000000000010000000000000002 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(2-chlorophenyl)-1-hydroxy-4,5-diphenyl-imidazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(2-chlorophenyl)-1-hydroxy-4,5-diphenylimidazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(2-chlorophenyl)-1-hydroxy-4,5-diphenylimidazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(2-chlorophenyl)-1-oxidanyl-4,5-diphenyl-imidazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(2-chlorophenyl)-1-hydroxy-4,5-diphenyl-imidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H15ClN2O/c22-18-14-8-7-13-17(18)21-23-19(15-9-3- 1-4-10-15)20(24(21)25)16-11-5-2-6-12-16/h1-14,25H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "LEFOGMKQWGWBOC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 346087291, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H15ClN2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3468096, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC=CC=C3Cl)O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC=CC=C3Cl)O)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 38, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 346087291, 10, -6 } } }, count { heavy-atom 25, 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 } }