PC-Compounds ::= { { id { id cid 56588134 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { br, f, f, f, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 30, 31 }, aid2 { 26, 31, 31, 31, 20, 30, 32, 56, 32, 10, 12, 15, 13, 15, 11, 13, 16, 17, 33, 14, 34, 35, 18, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 21, 22, 20, 23, 24, 26, 46, 27, 47, 25, 45, 28, 48, 28, 49, 29, 29, 50, 51, 52, 53, 54, 55, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 68707, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 87352, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 81028, 10, -4 }, { 94118, 10, -4 }, { 77937, 10, -4 }, { 68427, 10, -4 }, { 7515, 10, -3 }, { 86028, 10, -4 }, { 79217, 10, -4 }, { 91028, 10, -4 }, { 60995, 10, -4 }, { 66348, 10, -4 }, { 86028, 10, -4 }, { 73339, 10, -4 }, { 77407, 10, -4 }, { 77367, 10, -4 }, { 94688, 10, -4 }, { 63394, 10, -4 }, { 71529, 10, -4 }, { 57516, 10, -4 }, { 77367, 10, -4 }, { 94688, 10, -4 }, { 61584, 10, -4 }, { 86028, 10, -4 }, { 91419, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 69716, 10, -4 }, { 7001, 10, -3 }, { 70843, 10, -4 }, { 84357, 10, -4 }, { 83524, 10, -4 }, { 94672, 10, -4 }, { 65144, 10, -4 }, { 56388, 10, -4 }, { 56847, 10, -4 }, { 60283, 10, -4 }, { 65059, 10, -4 }, { 72412, 10, -4 }, { 60872, 10, -4 }, { 71998, 10, -4 }, { 100057, 10, -4 }, { 7405, 10, -3 }, { 5135, 10, -3 }, { 100057, 10, -4 }, { 57939, 10, -4 }, { 86028, 10, -4 }, { 97083, 10, -4 }, { 93941, 10, -4 }, { 85755, 10, -4 }, { 3135, 10, -3 } }, y { { 62, 10, -2 }, { 42772, 10, -4 }, { 56433, 10, -4 }, { 39112, 10, -4 }, { 87085, 10, -4 }, { 47772, 10, -4 }, { 62772, 10, -4 }, { 51588, 10, -4 }, { 42078, 10, -4 }, { 42078, 10, -4 }, { 38988, 10, -4 }, { 59679, 10, -4 }, { 362, 10, -2 }, { 68814, 10, -4 }, { 51588, 10, -4 }, { 45679, 10, -4 }, { 29206, 10, -4 }, { 262, 10, -2 }, { 76904, 10, -4 }, { 8604, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 75859, 10, -4 }, { 9413, 10, -3 }, { 83949, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 93084, 10, -4 }, { 62, 10, -2 }, { 9622, 10, -3 }, { 47772, 10, -4 }, { 52772, 10, -4 }, { 45052, 10, -4 }, { 63146, 10, -4 }, { 55219, 10, -4 }, { 65347, 10, -4 }, { 73274, 10, -4 }, { 56604, 10, -4 }, { 50286, 10, -4 }, { 49828, 10, -4 }, { 41072, 10, -4 }, { 30495, 10, -4 }, { 23142, 10, -4 }, { 27917, 10, -4 }, { 70195, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 99794, 10, -4 }, { 83301, 10, -4 }, { 81, 10, -2 }, { 981, 10, -2 }, { 0, 10, 0 }, { 93699, 10, -4 }, { 101884, 10, -4 }, { 98742, 10, -4 }, { 50872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 10, 15, 13, 15, 13, 21, 22, 20, 23, 24, 26, 27, 25, 28, 28, 29, 29 } } } } } }, 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 { 489, 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 7 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B31800010000000000000000000000001600000003060 0000000000000001D000001F0040080001AD0CC19E16379E970C1600A80324F36C0082882D3130 A409D8203E5CB88C6EA2C4B91B9430286CC013C8EA37B0C0E00E00000010000800000000002000 100000000000000000'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-(3-bromophenyl)-5-isopropyl-1-[2-(2-methoxyphenyl)ethyl] imidazole;2,2,2-trifluoroacetic acid" }, { 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-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2- ylimidazole;2,2,2-trifluoroacetic acid" }, { 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-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2- ylimidazole;2,2,2-trifluoroacetic acid" }, { 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-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2- ylimidazole;2,2,2-trifluoroacetic acid" }, { 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-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2- yl-imidazole;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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-(3-bromophenyl)-5-isopropyl-1-[2-(2-methoxyphenyl)ethyl] imidazole;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23BrN2O.C2HF3O2/c1-15(2)21-20(17-8-6-9-18(22) 13-17)23-14-24(21)12-11-16-7-4-5-10-19(16)25-3;3-2(4,5)1(6)7/h4-10,13-15H,11-1 2H2,1-3H3;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LSCUDRSVABRWIE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "512.09224" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24BrF3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC(=CC=C3)Br.C(=O)(C(F)( F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC(=CC=C3)Br.C(=O)(C(F)( F)F)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 { 644, 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 "512.09224" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }