PC-Compounds ::= { { id { id cid 69711398 }, 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 }, element { f, f, f, o, o, n, n, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 35, 35, 35, 11, 17, 25, 14, 15, 16, 17, 21, 19, 23, 51, 23, 29, 25, 27, 55, 12, 13, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 47, 18, 19, 20, 48, 49, 22, 50, 22, 52, 53, 24, 25, 26, 28, 54, 30, 32, 29, 56, 57, 31, 58, 33, 35, 34, 59, 34, 60, 61 }, order { 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, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 66962, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 } }, y { { -2701, 10, -3 }, { -4067, 10, -3 }, { -4433, 10, -3 }, { 2433, 10, -3 }, { -567, 10, -3 }, { 3933, 10, -3 }, { 933, 10, -3 }, { 933, 10, -3 }, { 2433, 10, -3 }, { -567, 10, -3 }, { 2933, 10, -3 }, { 3933, 10, -3 }, { 2433, 10, -3 }, { 4433, 10, -3 }, { 2933, 10, -3 }, { 4433, 10, -3 }, { 1433, 10, -3 }, { 933, 10, -3 }, { 1433, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { -567, 10, -3 }, { 1433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { -1567, 10, -3 }, { 2433, 10, -3 }, { 2933, 10, -3 }, { -2067, 10, -3 }, { -3067, 10, -3 }, { -2067, 10, -3 }, { -3567, 10, -3 }, { -3067, 10, -3 }, { -3567, 10, -3 }, { 2313, 10, -3 }, { 38254, 10, -4 }, { 45156, 10, -4 }, { 19581, 10, -4 }, { 19581, 10, -4 }, { 4908, 10, -3 }, { 4908, 10, -3 }, { 30407, 10, -4 }, { 23504, 10, -4 }, { 497, 10, -2 }, { 4743, 10, -3 }, { 38961, 10, -4 }, { 1908, 10, -3 }, { 1908, 10, -3 }, { -377, 10, -3 }, { 313, 10, -3 }, { -377, 10, -3 }, { -1187, 10, -3 }, { 1123, 10, -3 }, { -257, 10, -3 }, { 2743, 10, -3 }, { 3553, 10, -3 }, { -1757, 10, -3 }, { -1757, 10, -3 }, { -4187, 10, -3 }, { -3377, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 17, 18, 20, 21, 23, 24, 26, 27, 27, 28, 30, 31, 32, 33 }, aid2 { 17, 21, 23, 29, 18, 20, 22, 22, 24, 26, 28, 30, 32, 29, 31, 33, 34, 34 } } } } } }, 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 { 674, 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 9 }, { 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 2 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C58 B100000000000001F000001F00100000000C1CE19A163FF493C81400A802377774008288293522 2009D8A13C6CD88C26FAC4FD9B8E39A8EED413C8E9E79891000E00000040000000000000008000 000000000000000000'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 "2-[[2-[(1-methyl-4-piperidyl)oxy]-3-pyridyl]methylamino]-N -[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide" }, { 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 "2-[[2-[(1-methyl-4-piperidinyl)oxy]-3-pyridinyl]methylamin o]-N-[3-(trifluoromethyl)phenyl]-3-pyridinecarboxamide" }, { 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 "2-[[2-(1-methylpiperidin-4-yl)oxypyridin-3-yl]methylamino] -N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide" }, { 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 "2-[[2-(1-methylpiperidin-4-yl)oxypyridin-3-yl]methylamino] -N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide" }, { 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 "2-[[2-(1-methylpiperidin-4-yl)oxypyridin-3-yl]methylamino] -N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide" }, { 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 "2-[[2-[(1-methyl-4-piperidyl)oxy]-3-pyridyl]methylamino]-N -[3-(trifluoromethyl)phenyl]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26F3N5O2/c1-33-13-9-20(10-14-33)35-24-17(5-3- 12-30-24)16-31-22-21(8-4-11-29-22)23(34)32-19-7-2-6-18(15-19)25(26,27)28/h2-8, 11-12,15,20H,9-10,13-14,16H2,1H3,(H,29,31)(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AZNRJJVOPYDNNW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.20385958" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26F3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)OC2=C(C=CC=N2)CNC3=C(C=CC=N3)C(=O)NC4=CC=CC(=C4 )C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)OC2=C(C=CC=N2)CNC3=C(C=CC=N3)C(=O)NC4=CC=CC(=C4 )C(F)(F)F" }, { 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 { 794, 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 "485.20385958" } }, count { heavy-atom 35, 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 1, tautomers -1 } } }