PC-Compounds ::= { { id { id cid 46360786 }, 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, o, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 34, 34, 34, 17, 24, 25, 23, 33, 34, 15, 16, 18, 17, 26, 45, 21, 22, 23, 18, 28, 13, 14, 17, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 19, 20, 44, 23, 27, 24, 46, 47, 25, 48, 49, 50, 51, 52, 53, 29, 30, 28, 54, 55, 31, 56, 32, 57, 33, 58, 33, 59 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 { { 58301, 10, -4 }, { 71962, 10, -4 }, { 68301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 } }, y { { 7433, 10, -3 }, { 7067, 10, -3 }, { 5701, 10, -3 }, { 2067, 10, -3 }, { -7433, 10, -3 }, { -3933, 10, -3 }, { 6067, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { -5433, 10, -3 }, { -2933, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 1567, 10, -3 }, { -2433, 10, -3 }, { -2933, 10, -3 }, { -3933, 10, -3 }, { -5933, 10, -3 }, { -5933, 10, -3 }, { -4433, 10, -3 }, { -6933, 10, -3 }, { -6933, 10, -3 }, { 3067, 10, -3 }, { -4433, 10, -3 }, { -3933, 10, -3 }, { 3567, 10, -3 }, { 3567, 10, -3 }, { 4567, 10, -3 }, { 4567, 10, -3 }, { 5067, 10, -3 }, { 6567, 10, -3 }, { 877, 10, -3 }, { 6496, 10, -4 }, { -407, 10, -4 }, { -407, 10, -4 }, { 6496, 10, -4 }, { -8254, 10, -4 }, { -15156, 10, -4 }, { -15156, 10, -4 }, { -8254, 10, -4 }, { -2623, 10, -3 }, { 1757, 10, -3 }, { -53504, 10, -4 }, { -60407, 10, -4 }, { -60407, 10, -4 }, { -53504, 10, -4 }, { -68254, 10, -4 }, { -75156, 10, -4 }, { -75156, 10, -4 }, { -68254, 10, -4 }, { -5053, 10, -3 }, { -4243, 10, -3 }, { 3257, 10, -3 }, { 3257, 10, -3 }, { 4877, 10, -3 }, { 4877, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 18, 19, 20, 26, 26, 27, 29, 30, 31, 32 }, aid2 { 18, 28, 19, 20, 27, 29, 30, 28, 31, 32, 33, 33 } } } } } }, 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 { 688, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 '00000371E07BB9800000000000000000000000000000000000003C58 B100000000000001C000001F00100000000D0CE19A163DF693C81400A802377774008288293522 2009D8213E6CD88E2672C4BD9B8731286CD613D8E9A7B440000A00400000000000000080000000 000000000000000000'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 "1-[4-(morpholine-4-carbonyl)-2-pyridyl]-N-[4-(trifluoromet hoxy)phenyl]piperidine-4-carboxamide" }, { 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 "1-[4-[4-morpholinyl(oxo)methyl]-2-pyridinyl]-N-[4-(trifluo romethoxy)phenyl]-4-piperidinecarboxamide" }, { 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 "1-[4-(morpholine-4-carbonyl)pyridin-2-yl]-N-[4-(tri fluoromethoxy)phenyl]piperidine-4-carboxamide" }, { 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 "1-[4-(morpholine-4-carbonyl)pyridin-2-yl]-N-[4-(trifluorom ethoxy)phenyl]piperidine-4-carboxamide" }, { 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 "1-(4-morpholin-4-ylcarbonylpyridin-2-yl)-N-[4-(trifluorome thyloxy)phenyl]piperidine-4-carboxamide" }, { 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 "1-[4-(morpholine-4-carbonyl)-2-pyridyl]-N-[4-(trifluoromet hoxy)phenyl]isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H25F3N4O4/c24-23(25,26)34-19-3-1-18(2-4-19)28- 21(31)16-6-9-29(10-7-16)20-15-17(5-8-27-20)22(32)30-11-13-33-14-12-30/h1-5,8,1 5-16H,6-7,9-14H2,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MZGGDXBHAWSHQZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.18278978" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25F3N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)NC2=CC=C(C=C2)OC(F)(F)F)C3=NC=CC(=C3)C(=O)N4 CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)NC2=CC=C(C=C2)OC(F)(F)F)C3=NC=CC(=C3)C(=O)N4 CCOCC4" }, { 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 { 84, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.18278978" } }, count { heavy-atom 34, 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 } } }