PC-Compounds ::= { { id { id cid 10253143 }, 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 }, element { cl, cl, f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 22, 22, 22, 16, 17, 18, 15, 18, 41, 20, 23, 21, 23, 23, 24, 43, 13, 14, 15, 30, 16, 31, 32, 17, 33, 34, 35, 36, 37, 38, 39, 40, 19, 20, 21, 22, 42, 25, 26, 27, 28, 44, 29, 45, 29, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 } }, y { { -1, 10, 0 }, { -4, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 5, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 3, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { 212, 10, -2 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 2475, 10, -3 }, { 2475, 10, -3 }, { 2475, 10, -3 }, { 2475, 10, -3 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 88, 10, -2 }, { 19, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 19, 19, 24, 24, 25, 26, 27, 28 }, aid2 { 20, 23, 21, 23, 20, 21, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 552, 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 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 '00000371E07BB1800600000000000000000000000000000000003C48 8000000000000001C000001F02100000000D0AE19E363DD096C81400A803357774008280293507 A009D8A12866D88828BAC1DBD1C625886C9602C8C9E7B000000A00004000008000100000800001 000020000000000000'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 "2-(2,4-dichloroanilino)-N-(tetrahydropyran-4-ylmethyl)-4-( trifluoromethyl)pyrimidine-5-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 "2-(2,4-dichloroanilino)-N-(4-oxanylmethyl)-4-(trifluoromet hyl)-5-pyrimidinecarboxamide" }, { 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 "2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trif luoromethyl)pyrimidine-5-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 "2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluorome thyl)pyrimidine-5-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 "2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifl uoromethyl)pyrimidine-5-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 "2-(2,4-dichloroanilino)-N-(tetrahydropyran-4-ylmethyl)-4-( trifluoromethyl)pyrimidine-5-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/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25 -9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H ,24,28)(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TWQYWUXBZHPIIV-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 { 41, 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 "448.0680657" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17Cl2F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl" }, { 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 { 761, 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 "448.0680657" } }, count { heavy-atom 29, 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 } } }