PC-Compounds ::= { { id { id cid 53300710 }, 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 { f, 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, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31 }, aid2 { 29, 31, 31, 31, 20, 30, 32, 56, 32, 10, 11, 16, 14, 16, 12, 14, 13, 33, 34, 15, 35, 36, 17, 37, 38, 18, 19, 39, 40, 41, 20, 21, 22, 23, 42, 43, 44, 24, 25, 45, 26, 46, 27, 47, 28, 48, 28, 49, 29, 50, 29, 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, double, double, single, single, single, single, double, single, single, single, single, double, 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 { { 40439, 10, -4 }, { 78129, 10, -4 }, { 74469, 10, -4 }, { 88129, 10, -4 }, { 41764, 10, -4 }, { 10045, 10, -3 }, { 91789, 10, -4 }, { 35439, 10, -4 }, { 4853, 10, -3 }, { 32349, 10, -4 }, { 29561, 10, -4 }, { 22839, 10, -4 }, { 33629, 10, -4 }, { 40439, 10, -4 }, { 15407, 10, -4 }, { 45439, 10, -4 }, { 27751, 10, -4 }, { 40439, 10, -4 }, { 5897, 10, -4 }, { 31818, 10, -4 }, { 17806, 10, -4 }, { 491, 10, -2 }, { 31779, 10, -4 }, { 25941, 10, -4 }, { 11928, 10, -4 }, { 491, 10, -2 }, { 31779, 10, -4 }, { 15995, 10, -4 }, { 40439, 10, -4 }, { 45831, 10, -4 }, { 83129, 10, -4 }, { 91789, 10, -4 }, { 24421, 10, -4 }, { 25255, 10, -4 }, { 17953, 10, -4 }, { 25749, 10, -4 }, { 38769, 10, -4 }, { 37936, 10, -4 }, { 20293, 10, -4 }, { 12496, 10, -4 }, { 49084, 10, -4 }, { 3981, 10, -4 }, { 0, 10, 0 }, { 7812, 10, -4 }, { 15284, 10, -4 }, { 54469, 10, -4 }, { 2641, 10, -3 }, { 28462, 10, -4 }, { 5762, 10, -4 }, { 54469, 10, -4 }, { 2641, 10, -3 }, { 12351, 10, -4 }, { 51495, 10, -4 }, { 48353, 10, -4 }, { 40167, 10, -4 }, { 105819, 10, -4 } }, y { { 0, 10, 0 }, { 58333, 10, -4 }, { 44672, 10, -4 }, { 41012, 10, -4 }, { 90885, 10, -4 }, { 49672, 10, -4 }, { 64672, 10, -4 }, { 55388, 10, -4 }, { 45878, 10, -4 }, { 45878, 10, -4 }, { 63479, 10, -4 }, { 42788, 10, -4 }, { 72614, 10, -4 }, { 4, 10, 0 }, { 49479, 10, -4 }, { 55388, 10, -4 }, { 80704, 10, -4 }, { 3, 10, 0 }, { 46389, 10, -4 }, { 8984, 10, -3 }, { 79659, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 9793, 10, -3 }, { 87749, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 96885, 10, -4 }, { 1, 10, 0 }, { 10002, 10, -3 }, { 49672, 10, -4 }, { 54672, 10, -4 }, { 66946, 10, -4 }, { 59019, 10, -4 }, { 38971, 10, -4 }, { 37313, 10, -4 }, { 69147, 10, -4 }, { 77074, 10, -4 }, { 53296, 10, -4 }, { 54953, 10, -4 }, { 60404, 10, -4 }, { 52285, 10, -4 }, { 44473, 10, -4 }, { 40492, 10, -4 }, { 73995, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 103594, 10, -4 }, { 87101, 10, -4 }, { 119, 10, -2 }, { 119, 10, -2 }, { 1019, 10, -2 }, { 97499, 10, -4 }, { 105684, 10, -4 }, { 102542, 10, -4 }, { 52772, 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, 17, 17, 18, 18, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 10, 16, 14, 16, 14, 20, 21, 22, 23, 24, 25, 26, 27, 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 { 47, 10, 1 } }, { 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 7 }, { 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 '00000371E07B31C00000000000000000000000000001600000003060 0000000000000001D000001F00000800000C0CC19E1E379E970C1600A80324F36C0082882D3130 A009D8203E5C988C6EA2C4B91B9430286CC013C8E827B0C0E00E00000000000800000000000000 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-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propyl-i midazole;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-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylim idazole;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-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylim idazole;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-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propylim idazole;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-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propyl-i midazole;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-(4-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propyl-i midazole;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/C21H23FN2O.C2HF3O2/c1-3-6-19-21(17-9-11-18(22)12- 10-17)23-15-24(19)14-13-16-7-4-5-8-20(16)25-2;3-2(4,5)1(6)7/h4-5,7-12,15H,3,6, 13-14H2,1-2H3;(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 "NTZACNBMQKXGIQ-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 "452.17230528" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=C(C=C3)F.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 "CCCC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=C(C=C3)F.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 "452.17230528" } }, 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 } } }