PC-Compounds ::= { { id { id cid 53300717 }, 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, 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, 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, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32 }, aid2 { 32, 32, 32, 21, 31, 33, 62, 33, 9, 11, 16, 12, 16, 10, 12, 13, 34, 35, 14, 36, 37, 15, 17, 38, 39, 18, 40, 41, 19, 42, 43, 44, 20, 45, 46, 21, 22, 23, 24, 47, 48, 49, 25, 26, 50, 28, 51, 29, 52, 27, 53, 27, 54, 55, 30, 56, 30, 57, 58, 59, 60, 61, 33 }, 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, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 110252, 10, -4 }, { 106592, 10, -4 }, { 120252, 10, -4 }, { 1403, 10, -3 }, { 132573, 10, -4 }, { 123913, 10, -4 }, { 4001, 10, -3 }, { 3501, 10, -3 }, { 48101, 10, -4 }, { 57611, 10, -4 }, { 4001, 10, -3 }, { 4501, 10, -3 }, { 65043, 10, -4 }, { 3135, 10, -3 }, { 50888, 10, -4 }, { 3192, 10, -3 }, { 74553, 10, -4 }, { 3135, 10, -3 }, { 46821, 10, -4 }, { 81985, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 36876, 10, -4 }, { 52699, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 32808, 10, -4 }, { 48631, 10, -4 }, { 38686, 10, -4 }, { 5369, 10, -4 }, { 115252, 10, -4 }, { 123913, 10, -4 }, { 547, 10, -2 }, { 62497, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 67953, 10, -4 }, { 60157, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 55195, 10, -4 }, { 56028, 10, -4 }, { 26024, 10, -4 }, { 71642, 10, -4 }, { 79439, 10, -4 }, { 86133, 10, -4 }, { 86592, 10, -4 }, { 77836, 10, -4 }, { 4538, 10, -3 }, { 33231, 10, -4 }, { 58865, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 26642, 10, -4 }, { 52276, 10, -4 }, { 36164, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 137942, 10, -4 } }, y { { 59365, 10, -4 }, { 45705, 10, -4 }, { 42044, 10, -4 }, { 262, 10, -2 }, { 50705, 10, -4 }, { 65705, 10, -4 }, { 512, 10, -2 }, { 66588, 10, -4 }, { 57078, 10, -4 }, { 53988, 10, -4 }, { 412, 10, -2 }, { 66588, 10, -4 }, { 60679, 10, -4 }, { 362, 10, -2 }, { 74679, 10, -4 }, { 57078, 10, -4 }, { 57589, 10, -4 }, { 262, 10, -2 }, { 83814, 10, -4 }, { 6428, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 84859, 10, -4 }, { 91904, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 93995, 10, -4 }, { 10104, 10, -3 }, { 102085, 10, -4 }, { 212, 10, -2 }, { 50705, 10, -4 }, { 55705, 10, -4 }, { 48513, 10, -4 }, { 50171, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 66153, 10, -4 }, { 64496, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 70219, 10, -4 }, { 78146, 10, -4 }, { 55162, 10, -4 }, { 52114, 10, -4 }, { 53772, 10, -4 }, { 59673, 10, -4 }, { 68429, 10, -4 }, { 68888, 10, -4 }, { 243, 10, -2 }, { 79843, 10, -4 }, { 91256, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 94643, 10, -4 }, { 106056, 10, -4 }, { 107749, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 53805, 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, 18, 18, 19, 19, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 9, 16, 12, 16, 12, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, 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 { 466, 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 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 '00000371E07B31800000000000000000000000000001600000003060 0000000000000001D000001F00000800000C0CC19E16379E970C1600A80324F36C0002882D3130 A009D8003E58888C6E22C4B91B9430202CC013C8E827B0C0E00E00000000000800000000000000 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-benzyl-5-butyl-1-[2-(2-methoxyphenyl)ethyl]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-1-[2-(2-methoxyphenyl)ethyl]-4-(phenylmethyl)imida zole;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-benzyl-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;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-benzyl-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;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-1-[2-(2-methoxyphenyl)ethyl]-4-(phenylmethyl)imida zole;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-benzyl-5-butyl-1-[2-(2-methoxyphenyl)ethyl]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/C23H28N2O.C2HF3O2/c1-3-4-13-22-21(17-19-10-6-5-7- 11-19)24-18-25(22)16-15-20-12-8-9-14-23(20)26-2;3-2(4,5)1(6)7/h5-12,14,18H,3-4 ,13,15-17H2,1-2H3;(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 "PYWOCHWXUJJEOG-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 "462.21302728" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29F3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.5" }, { 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)CC3=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 "CCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC3=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 "462.21302728" } }, 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 } } }