PC-Compounds ::= { { id { id cid 56588121 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31 }, aid2 { 31, 31, 31, 20, 30, 32, 59, 32, 9, 13, 15, 12, 15, 10, 12, 11, 33, 34, 14, 35, 36, 16, 17, 37, 38, 18, 39, 40, 41, 20, 22, 19, 21, 42, 43, 44, 23, 45, 25, 24, 46, 27, 47, 26, 29, 26, 48, 28, 49, 50, 28, 51, 52, 53, 54, 55, 56, 57, 58, 32 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 103555, 10, -4 }, { 89895, 10, -4 }, { 93555, 10, -4 }, { 29261, 10, -4 }, { 115876, 10, -4 }, { 107216, 10, -4 }, { 41582, 10, -4 }, { 54672, 10, -4 }, { 38492, 10, -4 }, { 28981, 10, -4 }, { 2155, 10, -3 }, { 46582, 10, -4 }, { 35704, 10, -4 }, { 12039, 10, -4 }, { 51582, 10, -4 }, { 46582, 10, -4 }, { 39771, 10, -4 }, { 4608, 10, -4 }, { 49716, 10, -4 }, { 37921, 10, -4 }, { 33893, 10, -4 }, { 55242, 10, -4 }, { 53784, 10, -4 }, { 37961, 10, -4 }, { 37921, 10, -4 }, { 47906, 10, -4 }, { 55242, 10, -4 }, { 46582, 10, -4 }, { 63729, 10, -4 }, { 20601, 10, -4 }, { 98555, 10, -4 }, { 107216, 10, -4 }, { 24095, 10, -4 }, { 31892, 10, -4 }, { 26435, 10, -4 }, { 18639, 10, -4 }, { 30564, 10, -4 }, { 31397, 10, -4 }, { 7153, 10, -4 }, { 1495, 10, -3 }, { 55226, 10, -4 }, { 8756, 10, -4 }, { 0, 10, 0 }, { 459, 10, -4 }, { 53361, 10, -4 }, { 27727, 10, -4 }, { 60611, 10, -4 }, { 34316, 10, -4 }, { 32552, 10, -4 }, { 50428, 10, -4 }, { 60611, 10, -4 }, { 46582, 10, -4 }, { 64377, 10, -4 }, { 69895, 10, -4 }, { 63081, 10, -4 }, { 17501, 10, -4 }, { 15232, 10, -4 }, { 23701, 10, -4 }, { 121245, 10, -4 } }, y { { 34544, 10, -4 }, { 38205, 10, -4 }, { 51865, 10, -4 }, { 262, 10, -2 }, { 43205, 10, -4 }, { 58205, 10, -4 }, { 51588, 10, -4 }, { 42078, 10, -4 }, { 42078, 10, -4 }, { 38988, 10, -4 }, { 45679, 10, -4 }, { 362, 10, -2 }, { 59679, 10, -4 }, { 42589, 10, -4 }, { 51588, 10, -4 }, { 262, 10, -2 }, { 68814, 10, -4 }, { 4928, 10, -3 }, { 69859, 10, -4 }, { 212, 10, -2 }, { 76904, 10, -4 }, { 212, 10, -2 }, { 78995, 10, -4 }, { 8604, 10, -3 }, { 112, 10, -2 }, { 87085, 10, -4 }, { 112, 10, -2 }, { 62, 10, -2 }, { 8004, 10, -3 }, { 212, 10, -2 }, { 43205, 10, -4 }, { 48205, 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 }, { 56604, 10, -4 }, { 53888, 10, -4 }, { 53429, 10, -4 }, { 44673, 10, -4 }, { 64843, 10, -4 }, { 76256, 10, -4 }, { 243, 10, -2 }, { 91056, 10, -4 }, { 81, 10, -2 }, { 92749, 10, -4 }, { 81, 10, -2 }, { 0, 10, 0 }, { 73874, 10, -4 }, { 80688, 10, -4 }, { 86206, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 46305, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 16, 16, 17, 17, 19, 20, 21, 22, 23, 24, 25, 27 }, aid2 { 9, 15, 12, 15, 12, 20, 22, 19, 21, 23, 25, 24, 27, 26, 26, 28, 28 } } } } } }, 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 { 472, 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 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 '00000371E07B31800000000000000000000000000001600000003060 0000000000000001D000001F00000800000C0CC19E16379E970C1600A80324F36C0082882D3130 A009D8203E5C988C6EA2C4B91B9430286EC013C8E827B0C0E00E00000200000800000000040000 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-methoxyphenyl)-1-(m-tolylmethyl)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 "5-butyl-4-(2-methoxyphenyl)-1-[(3-methylphenyl)methyl]imid azole;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-methoxyphenyl)-1-[(3-methylphenyl)methyl]imid azole;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-methoxyphenyl)-1-[(3-methylphenyl)methyl]imid azole;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-methoxyphenyl)-1-[(3-methylphenyl)methyl]imid azole;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-methoxyphenyl)-1-(3-methylbenzyl)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/C22H26N2O.C2HF3O2/c1-4-5-12-20-22(19-11-6-7-13-21 (19)25-3)23-16-24(20)15-18-10-8-9-17(2)14-18;3-2(4,5)1(6)7/h6-11,13-14,16H,4-5 ,12,15H2,1-3H3;(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 "NXJHBSKGXVIETO-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 "448.19737721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27F3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.5" }, { 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=CN1CC2=CC=CC(=C2)C)C3=CC=CC=C3OC.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=CN1CC2=CC=CC(=C2)C)C3=CC=CC=C3OC.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 "448.19737721" } }, 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 } } }