PC-Compounds ::= { { id { id cid 53300699 }, 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 }, 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, 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, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32 }, aid2 { 23, 32, 32, 32, 21, 31, 33, 59, 33, 10, 12, 17, 14, 17, 11, 14, 13, 34, 35, 15, 36, 37, 16, 38, 39, 19, 18, 40, 41, 20, 42, 43, 44, 21, 22, 23, 24, 45, 46, 47, 25, 26, 48, 27, 28, 49, 29, 50, 29, 51, 30, 52, 30, 53, 54, 55, 56, 57, 58, 33 }, 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, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 29261, 10, -4 }, { 84272, 10, -4 }, { 80611, 10, -4 }, { 94272, 10, -4 }, { 47906, 10, -4 }, { 106592, 10, -4 }, { 97932, 10, -4 }, { 41582, 10, -4 }, { 54672, 10, -4 }, { 38492, 10, -4 }, { 28981, 10, -4 }, { 35704, 10, -4 }, { 2155, 10, -3 }, { 46582, 10, -4 }, { 39771, 10, -4 }, { 12039, 10, -4 }, { 51582, 10, -4 }, { 33893, 10, -4 }, { 46582, 10, -4 }, { 4608, 10, -4 }, { 37961, 10, -4 }, { 23948, 10, -4 }, { 37921, 10, -4 }, { 55242, 10, -4 }, { 32083, 10, -4 }, { 1807, 10, -3 }, { 37921, 10, -4 }, { 55242, 10, -4 }, { 22138, 10, -4 }, { 46582, 10, -4 }, { 51973, 10, -4 }, { 89272, 10, -4 }, { 97932, 10, -4 }, { 24095, 10, -4 }, { 31892, 10, -4 }, { 30564, 10, -4 }, { 31397, 10, -4 }, { 26435, 10, -4 }, { 18639, 10, -4 }, { 44911, 10, -4 }, { 44078, 10, -4 }, { 7153, 10, -4 }, { 1495, 10, -3 }, { 55226, 10, -4 }, { 8756, 10, -4 }, { 0, 10, 0 }, { 459, 10, -4 }, { 21426, 10, -4 }, { 60611, 10, -4 }, { 34605, 10, -4 }, { 11904, 10, -4 }, { 32552, 10, -4 }, { 60611, 10, -4 }, { 18493, 10, -4 }, { 46582, 10, -4 }, { 57637, 10, -4 }, { 54495, 10, -4 }, { 46309, 10, -4 }, { 111961, 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 }, { 59679, 10, -4 }, { 45679, 10, -4 }, { 362, 10, -2 }, { 68814, 10, -4 }, { 42589, 10, -4 }, { 51588, 10, -4 }, { 76904, 10, -4 }, { 262, 10, -2 }, { 4928, 10, -3 }, { 8604, 10, -3 }, { 75859, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 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 }, { 35171, 10, -4 }, { 33513, 10, -4 }, { 63146, 10, -4 }, { 55219, 10, -4 }, { 49496, 10, -4 }, { 51153, 10, -4 }, { 65347, 10, -4 }, { 73274, 10, -4 }, { 38772, 10, -4 }, { 37114, 10, -4 }, { 56604, 10, -4 }, { 53888, 10, -4 }, { 53429, 10, -4 }, { 44673, 10, -4 }, { 70195, 10, -4 }, { 243, 10, -2 }, { 99794, 10, -4 }, { 83301, 10, -4 }, { 81, 10, -2 }, { 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, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 10, 17, 14, 17, 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 { 491, 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 '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 "5-butyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imi dazole;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 "5-butyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imi dazole;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 "5-butyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imi dazole;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 "5-butyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imi dazole;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 "5-butyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imi dazole;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-butyl-4-(2-fluorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imi dazole;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/C22H25FN2O.C2HF3O2/c1-3-4-12-20-22(18-10-6-7-11-1 9(18)23)24-16-25(20)15-14-17-9-5-8-13-21(17)26-2;3-2(4,5)1(6)7/h5-11,13,16H,3- 4,12,14-15H2,1-2H3;(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 "WEIYHSBJXHYNPV-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 "466.18795534" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=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 "CCCCC1=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 "466.18795534" } }, count { heavy-atom 33, 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 } } }