PC-Compounds ::= { { id { id cid 24771824 }, 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 }, 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, 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, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32 }, aid2 { 33, 33, 33, 17, 21, 26, 13, 14, 17, 17, 22, 43, 9, 22, 31, 26, 32, 13, 15, 34, 35, 14, 15, 36, 37, 38, 39, 40, 41, 16, 18, 42, 19, 20, 21, 44, 23, 45, 24, 25, 24, 46, 47, 27, 48, 28, 31, 49, 30, 50, 30, 32, 33, 51, 52, 53 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 127583, 10, -4 }, { 141244, 10, -4 }, { 137583, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 101233, 10, -4 }, { 115263, 10, -4 }, { 14631, 10, -4 }, { 129292, 10, -4 } }, y { { -1134, 10, -3 }, { -15, 10, -1 }, { -2866, 10, -3 }, { 5, 10, -1 }, { -4, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { -4, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 2, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -69, 10, -2 }, { 231, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 }, { -219, 10, -2 }, { -138, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 10, 18, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 29, 29 }, aid2 { 9, 22, 31, 26, 32, 19, 20, 21, 23, 24, 25, 24, 27, 28, 31, 30, 30, 32 } } } } } }, 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 { 68, 10, 1 } }, { 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 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 4 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C58 B100000000000001F000001F00180000000C04C19A143DB693C81400AA0232677400928C2231A2 201DD8203E6C988C26E2C4B19B8EB828FCDF13C8E82790D0100E00000100000000000000020000 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 "N-pyridazin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy ]phenyl]methylene]piperidine-1-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 "N-(3-pyridazinyl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl] oxy]phenyl]methylidene]-1-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 "N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin- 2-yl]oxyphenyl]methylidene]piperidine-1-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 "N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]ox yphenyl]methylidene]piperidine-1-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 "N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]ox yphenyl]methylidene]piperidine-1-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 "N-pyridazin-3-yl-4-[3-[[5-(trifluoromethyl)-2-pyridyl]oxy] benzylidene]piperidine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-1 9-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13- 15H,8-9,11-12H2,(H,29,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BATCTBJIJJEPHM-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 { 33, 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 "455.15690938" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20F3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN =CC=C4" }, { 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 { 802, 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 "455.15690938" } }, 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 1, tautomers -1 } } }