PC-Compounds ::= { { id { id cid 60138114 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { f, f, f, o, o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37 }, aid2 { 37, 37, 37, 18, 25, 30, 38, 72, 38, 18, 19, 52, 21, 22, 23, 21, 24, 12, 13, 18, 39, 14, 40, 41, 15, 42, 43, 16, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 20, 53, 54, 21, 55, 56, 24, 26, 25, 57, 58, 27, 59, 60, 28, 61, 29, 62, 29, 63, 64, 31, 32, 33, 65, 34, 66, 35, 67, 35, 68, 36, 69, 70, 71, 38 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 40955, 10, -4 }, { 37294, 10, -4 }, { 50955, 10, -4 }, { 62988, 10, -4 }, { 4815, 10, -3 }, { 63275, 10, -4 }, { 54615, 10, -4 }, { 62988, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 77988, 10, -4 }, { 82327, 10, -4 }, { 82327, 10, -4 }, { 92076, 10, -4 }, { 92076, 10, -4 }, { 99895, 10, -4 }, { 99895, 10, -4 }, { 67988, 10, -4 }, { 52988, 10, -4 }, { 47988, 10, -4 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 2269, 10, -3 }, { 45044, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 57935, 10, -4 }, { 64614, 10, -4 }, { 61042, 10, -4 }, { 74399, 10, -4 }, { 70827, 10, -4 }, { 77506, 10, -4 }, { 87291, 10, -4 }, { 45955, 10, -4 }, { 54615, 10, -4 }, { 7469, 10, -3 }, { 76282, 10, -4 }, { 82327, 10, -4 }, { 82327, 10, -4 }, { 76282, 10, -4 }, { 89386, 10, -4 }, { 96924, 10, -4 }, { 96924, 10, -4 }, { 89386, 10, -4 }, { 102585, 10, -4 }, { 105939, 10, -4 }, { 105939, 10, -4 }, { 102585, 10, -4 }, { 66088, 10, -4 }, { 47162, 10, -4 }, { 54065, 10, -4 }, { 53814, 10, -4 }, { 46912, 10, -4 }, { 35053, 10, -4 }, { 2912, 10, -3 }, { 45249, 10, -4 }, { 51182, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 62688, 10, -4 }, { 56901, 10, -4 }, { 7854, 10, -3 }, { 72753, 10, -4 }, { 88569, 10, -4 }, { 93357, 10, -4 }, { 86012, 10, -4 }, { 68645, 10, -4 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 51809, 10, -4 }, { 10691, 10, -3 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 6913, 10, -3 }, { 85837, 10, -4 }, { 69742, 10, -4 }, { 60469, 10, -4 }, { 5146, 10, -3 }, { 69479, 10, -4 }, { 49234, 10, -4 }, { 71704, 10, -4 }, { 55469, 10, -4 }, { 65469, 10, -4 }, { 60469, 10, -4 }, { 6913, 10, -3 }, { 7779, 10, -3 }, { 7779, 10, -3 }, { 8279, 10, -3 }, { 95342, 10, -4 }, { 7279, 10, -3 }, { 97404, 10, -4 }, { 8779, 10, -3 }, { 6779, 10, -3 }, { 8279, 10, -3 }, { 7279, 10, -3 }, { 108972, 10, -4 }, { 101529, 10, -4 }, { 118477, 10, -4 }, { 103591, 10, -4 }, { 120539, 10, -4 }, { 113096, 10, -4 }, { 115159, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 5522, 10, -3 }, { 5008, 10, -3 }, { 4526, 10, -3 }, { 75679, 10, -4 }, { 70859, 10, -4 }, { 43648, 10, -4 }, { 45369, 10, -4 }, { 7557, 10, -3 }, { 7729, 10, -3 }, { 49883, 10, -4 }, { 56849, 10, -4 }, { 6409, 10, -3 }, { 71055, 10, -4 }, { 74499, 10, -4 }, { 67009, 10, -4 }, { 63024, 10, -4 }, { 7991, 10, -3 }, { 83896, 10, -4 }, { 101539, 10, -4 }, { 96216, 10, -4 }, { 91208, 10, -4 }, { 96531, 10, -4 }, { 9399, 10, -3 }, { 6159, 10, -3 }, { 8589, 10, -3 }, { 6969, 10, -3 }, { 95636, 10, -4 }, { 123092, 10, -4 }, { 98976, 10, -4 }, { 126433, 10, -4 }, { 109092, 10, -4 }, { 116437, 10, -4 }, { 121225, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 22, 22, 24, 26, 27, 28, 30, 30, 31, 32, 33, 34 }, aid2 { 21, 22, 21, 24, 24, 26, 27, 28, 29, 29, 31, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 624, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07B39800000000000000000000000000001600000003060 0000060000005801F400001F00100800000D0CE19F1633DEB7CC1600A80327F27C0082882D2132 A009D8A13E7C988E6EB2C4F99B973828ECD613D8E82798C8C08E20000000000000204000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl] cycloheptanecarboxamide;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 "2021.10.14" }, value sval "N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl] cycloheptanecarboxamide;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 "2021.10.14" }, value sval "N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl ]ethyl]cycloheptanecarboxamide;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 "2021.10.14" }, value sval "N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl] cycloheptanecarboxamide;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 "2021.10.14" }, value sval "N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl] cycloheptanecarboxamide;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 "2021.10.14" }, value sval "N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl] cycloheptanecarboxamide;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H33N3O2.C2HF3O2/c1-20-12-14-22(15-13-20)31-19- 18-29-24-11-7-6-10-23(24)28-25(29)16-17-27-26(30)21-8-4-2-3-5-9-21;3-2(4,5)1(6 )7/h6-7,10-15,21H,2-5,8-9,16-19H2,1H3,(H,27,30);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWMTVSRMWQCHCK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "533.25014106" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H34F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "533.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCCC4.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 "2021.10.14" }, value sval "CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCCC4.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 "2021.10.14" }, value fval { 934, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "533.25014106" } }, count { heavy-atom 38, 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 } } }