PC-Compounds ::= { { id { id cid 56588130 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { f, f, f, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33 }, aid2 { 33, 33, 33, 23, 31, 25, 32, 34, 63, 34, 11, 13, 18, 14, 18, 11, 12, 35, 36, 14, 16, 17, 37, 15, 38, 39, 19, 20, 40, 41, 42, 43, 44, 45, 46, 47, 48, 21, 22, 23, 24, 25, 49, 26, 50, 27, 28, 51, 29, 29, 52, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60, 61, 62, 34 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 88129, 10, -4 }, { 74469, 10, -4 }, { 78129, 10, -4 }, { 41764, 10, -4 }, { 23119, 10, -4 }, { 10045, 10, -3 }, { 91789, 10, -4 }, { 35439, 10, -4 }, { 4853, 10, -3 }, { 22839, 10, -4 }, { 32349, 10, -4 }, { 15407, 10, -4 }, { 29561, 10, -4 }, { 40439, 10, -4 }, { 33629, 10, -4 }, { 5897, 10, -4 }, { 17486, 10, -4 }, { 45439, 10, -4 }, { 40439, 10, -4 }, { 27751, 10, -4 }, { 31779, 10, -4 }, { 491, 10, -2 }, { 31818, 10, -4 }, { 17806, 10, -4 }, { 31779, 10, -4 }, { 491, 10, -2 }, { 25941, 10, -4 }, { 11928, 10, -4 }, { 40439, 10, -4 }, { 15995, 10, -4 }, { 45831, 10, -4 }, { 23119, 10, -4 }, { 83129, 10, -4 }, { 91789, 10, -4 }, { 17953, 10, -4 }, { 25749, 10, -4 }, { 108, 10, -2 }, { 24421, 10, -4 }, { 25255, 10, -4 }, { 38769, 10, -4 }, { 37936, 10, -4 }, { 3981, 10, -4 }, { 0, 10, 0 }, { 7812, 10, -4 }, { 23551, 10, -4 }, { 18775, 10, -4 }, { 11422, 10, -4 }, { 49084, 10, -4 }, { 2641, 10, -3 }, { 54469, 10, -4 }, { 15284, 10, -4 }, { 54469, 10, -4 }, { 28462, 10, -4 }, { 5762, 10, -4 }, { 40439, 10, -4 }, { 12351, 10, -4 }, { 51495, 10, -4 }, { 48353, 10, -4 }, { 40167, 10, -4 }, { 16919, 10, -4 }, { 23119, 10, -4 }, { 29319, 10, -4 }, { 105819, 10, -4 } }, y { { 44112, 10, -4 }, { 47772, 10, -4 }, { 61433, 10, -4 }, { 97085, 10, -4 }, { 162, 10, -2 }, { 52772, 10, -4 }, { 67772, 10, -4 }, { 61588, 10, -4 }, { 52078, 10, -4 }, { 48988, 10, -4 }, { 52078, 10, -4 }, { 55679, 10, -4 }, { 69679, 10, -4 }, { 462, 10, -2 }, { 78814, 10, -4 }, { 52589, 10, -4 }, { 6546, 10, -3 }, { 61588, 10, -4 }, { 362, 10, -2 }, { 86904, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 9604, 10, -3 }, { 85859, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 10413, 10, -3 }, { 93949, 10, -4 }, { 162, 10, -2 }, { 103085, 10, -4 }, { 10622, 10, -3 }, { 62, 10, -2 }, { 52772, 10, -4 }, { 57772, 10, -4 }, { 45171, 10, -4 }, { 43513, 10, -4 }, { 59828, 10, -4 }, { 73146, 10, -4 }, { 65219, 10, -4 }, { 75347, 10, -4 }, { 83274, 10, -4 }, { 58485, 10, -4 }, { 50673, 10, -4 }, { 46692, 10, -4 }, { 64171, 10, -4 }, { 71525, 10, -4 }, { 6675, 10, -3 }, { 66604, 10, -4 }, { 343, 10, -2 }, { 343, 10, -2 }, { 80195, 10, -4 }, { 181, 10, -2 }, { 109794, 10, -4 }, { 93301, 10, -4 }, { 1, 10, 0 }, { 1081, 10, -2 }, { 103699, 10, -4 }, { 111884, 10, -4 }, { 108742, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 55872, 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, 11, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 11, 18, 14, 18, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30 } } } } } }, 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 { 514, 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 8 }, { 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 8 }, { 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 '00000371E07B39800000000000000000000000000001600000003060 0000000000000001D000001F00000800000D0CC19E16379E970C1600A80324F36C0082882D3130 A009D8203E5C988C6EA2C4B91B9430286CC013C8E827B0D0F30E00000100000800000000020000 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 "5-isobutyl-4-(3-methoxyphenyl)-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-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-meth ylpropyl)imidazole;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-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-meth ylpropyl)imidazole;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-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-meth ylpropyl)imidazole;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-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-(2-meth ylpropyl)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 "5-isobutyl-4-(3-methoxyphenyl)-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/C23H28N2O2.C2HF3O2/c1-17(2)14-21-23(19-9-7-10-20( 15-19)26-3)24-16-25(21)13-12-18-8-5-6-11-22(18)27-4;3-2(4,5)1(6)7/h5-11,15-17H ,12-14H2,1-4H3;(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 "AQXQNWIZIQXMPA-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 "478.20794190" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29F3N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.5" }, { 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)CC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC(=CC=C3)OC.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)CC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC(=CC=C3)OC.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 { 736, 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 "478.20794190" } }, count { heavy-atom 34, 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 } } }