PC-Compounds ::= { { id { id cid 56588125 }, 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, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31 }, aid2 { 31, 31, 31, 20, 30, 32, 59, 32, 10, 12, 17, 13, 17, 10, 11, 33, 34, 13, 15, 16, 35, 14, 36, 37, 18, 19, 38, 39, 40, 41, 42, 43, 44, 45, 46, 21, 22, 20, 23, 24, 25, 47, 26, 48, 27, 49, 28, 50, 29, 51, 29, 52, 28, 53, 54, 55, 56, 57, 58, 32 }, order { 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, double, single, single, double, single, 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 { { 98758, 10, -4 }, { 95097, 10, -4 }, { 108758, 10, -4 }, { 1403, 10, -3 }, { 121078, 10, -4 }, { 112418, 10, -4 }, { 4001, 10, -3 }, { 3501, 10, -3 }, { 57611, 10, -4 }, { 48101, 10, -4 }, { 5969, 10, -3 }, { 4001, 10, -3 }, { 4501, 10, -3 }, { 3135, 10, -3 }, { 69201, 10, -4 }, { 52259, 10, -4 }, { 3192, 10, -3 }, { 50888, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 46821, 10, -4 }, { 60833, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 52699, 10, -4 }, { 66711, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 62644, 10, -4 }, { 5369, 10, -4 }, { 103758, 10, -4 }, { 112418, 10, -4 }, { 63807, 10, -4 }, { 58474, 10, -4 }, { 60979, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 67285, 10, -4 }, { 75097, 10, -4 }, { 71117, 10, -4 }, { 4811, 10, -3 }, { 47651, 10, -4 }, { 56407, 10, -4 }, { 26024, 10, -4 }, { 40655, 10, -4 }, { 63355, 10, -4 }, { 4538, 10, -3 }, { 1732, 10, -3 }, { 50177, 10, -4 }, { 72877, 10, -4 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 66288, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 126447, 10, -4 } }, y { { 54274, 10, -4 }, { 40614, 10, -4 }, { 36954, 10, -4 }, { 262, 10, -2 }, { 45614, 10, -4 }, { 60614, 10, -4 }, { 512, 10, -2 }, { 66588, 10, -4 }, { 53988, 10, -4 }, { 57078, 10, -4 }, { 44206, 10, -4 }, { 412, 10, -2 }, { 66588, 10, -4 }, { 362, 10, -2 }, { 41116, 10, -4 }, { 37515, 10, -4 }, { 57078, 10, -4 }, { 74679, 10, -4 }, { 262, 10, -2 }, { 212, 10, -2 }, { 83814, 10, -4 }, { 73633, 10, -4 }, { 212, 10, -2 }, { 112, 10, -2 }, { 91904, 10, -4 }, { 81724, 10, -4 }, { 112, 10, -2 }, { 62, 10, -2 }, { 90859, 10, -4 }, { 212, 10, -2 }, { 45614, 10, -4 }, { 50614, 10, -4 }, { 54204, 10, -4 }, { 60127, 10, -4 }, { 38142, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 3522, 10, -3 }, { 392, 10, -2 }, { 47013, 10, -4 }, { 42122, 10, -4 }, { 33366, 10, -4 }, { 32907, 10, -4 }, { 55162, 10, -4 }, { 84462, 10, -4 }, { 67969, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 97568, 10, -4 }, { 81075, 10, -4 }, { 81, 10, -2 }, { 0, 10, 0 }, { 95875, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 48714, 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, 10, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 10, 17, 13, 17, 13, 21, 22, 20, 23, 24, 25, 26, 27, 28, 29, 29, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 464, 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 0000000000000001D000001F00000800000D0CC19E16379E970C1600A80324F36C0082882D3130 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-isobutyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-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 "1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenylim 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 "1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenylim 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 "1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenylim 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 "1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenyl-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-isobutyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-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/c1-17(2)15-20-22(19-10-5-4-6-11 -19)23-16-24(20)14-13-18-9-7-8-12-21(18)25-3;3-2(4,5)1(6)7/h4-12,16-17H,13-15H 2,1-3H3;(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 "FXPLHUHAYZLQRD-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 "CC(C)CC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3.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.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 } } }