PC-Compounds ::= { { id { id cid 53300825 }, 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 }, 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, 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 } }, 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, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33 }, aid2 { 23, 33, 33, 33, 22, 32, 34, 62, 34, 10, 13, 17, 15, 17, 11, 15, 12, 35, 36, 14, 37, 38, 16, 39, 40, 18, 41, 42, 19, 20, 43, 44, 45, 21, 46, 47, 23, 24, 22, 25, 48, 49, 50, 26, 27, 28, 51, 29, 52, 30, 53, 31, 54, 31, 55, 30, 56, 57, 58, 59, 60, 61, 34 }, 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, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 40061, 10, -4 }, { 95071, 10, -4 }, { 91411, 10, -4 }, { 105071, 10, -4 }, { 58706, 10, -4 }, { 117392, 10, -4 }, { 108731, 10, -4 }, { 52381, 10, -4 }, { 65472, 10, -4 }, { 49291, 10, -4 }, { 39781, 10, -4 }, { 32349, 10, -4 }, { 46504, 10, -4 }, { 22839, 10, -4 }, { 57381, 10, -4 }, { 50571, 10, -4 }, { 62381, 10, -4 }, { 15407, 10, -4 }, { 57381, 10, -4 }, { 44693, 10, -4 }, { 5897, 10, -4 }, { 4876, 10, -3 }, { 48721, 10, -4 }, { 66042, 10, -4 }, { 34748, 10, -4 }, { 42882, 10, -4 }, { 48721, 10, -4 }, { 66042, 10, -4 }, { 2887, 10, -3 }, { 32937, 10, -4 }, { 57381, 10, -4 }, { 62773, 10, -4 }, { 100071, 10, -4 }, { 108731, 10, -4 }, { 34895, 10, -4 }, { 42691, 10, -4 }, { 37235, 10, -4 }, { 29438, 10, -4 }, { 41363, 10, -4 }, { 42197, 10, -4 }, { 17953, 10, -4 }, { 25749, 10, -4 }, { 55711, 10, -4 }, { 54878, 10, -4 }, { 66026, 10, -4 }, { 20293, 10, -4 }, { 12496, 10, -4 }, { 3981, 10, -4 }, { 0, 10, 0 }, { 7812, 10, -4 }, { 71411, 10, -4 }, { 32226, 10, -4 }, { 45404, 10, -4 }, { 43352, 10, -4 }, { 71411, 10, -4 }, { 22704, 10, -4 }, { 29293, 10, -4 }, { 57381, 10, -4 }, { 68437, 10, -4 }, { 65295, 10, -4 }, { 57109, 10, -4 }, { 122761, 10, -4 } }, y { { 262, 10, -2 }, { 56433, 10, -4 }, { 42772, 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 }, { 45679, 10, -4 }, { 59679, 10, -4 }, { 42589, 10, -4 }, { 362, 10, -2 }, { 68814, 10, -4 }, { 51588, 10, -4 }, { 4928, 10, -3 }, { 262, 10, -2 }, { 76904, 10, -4 }, { 4619, 10, -3 }, { 8604, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 75859, 10, -4 }, { 9413, 10, -3 }, { 112, 10, -2 }, { 112, 10, -2 }, { 83949, 10, -4 }, { 93084, 10, -4 }, { 62, 10, -2 }, { 9622, 10, -3 }, { 47772, 10, -4 }, { 52772, 10, -4 }, { 35171, 10, -4 }, { 33513, 10, -4 }, { 49496, 10, -4 }, { 51153, 10, -4 }, { 63146, 10, -4 }, { 55219, 10, -4 }, { 38772, 10, -4 }, { 37114, 10, -4 }, { 65347, 10, -4 }, { 73274, 10, -4 }, { 56604, 10, -4 }, { 53097, 10, -4 }, { 54754, 10, -4 }, { 52086, 10, -4 }, { 44274, 10, -4 }, { 40293, 10, -4 }, { 243, 10, -2 }, { 70195, 10, -4 }, { 99794, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 83301, 10, -4 }, { 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, 19, 19, 20, 20, 22, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 10, 17, 15, 17, 15, 23, 24, 22, 25, 26, 27, 28, 29, 30, 31, 31, 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 { 505, 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 9 }, { 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-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-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-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylim 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-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylim 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-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylim 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-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentyl-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 "5-amyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imid azole;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/C23H27FN2O.C2HF3O2/c1-3-4-5-13-21-23(19-11-7-8-12 -20(19)24)25-17-26(21)16-15-18-10-6-9-14-22(18)27-2;3-2(4,5)1(6)7/h6-12,14,17H ,3-5,13,15-16H2,1-2H3;(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 "LMVCWJGLSULGRX-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 "480.20360541" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3F.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 "CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3F.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 "480.20360541" } }, 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 } } }