PC-Compounds ::= { { id { id cid 24818225 }, 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 }, element { cl, f, f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28 }, aid2 { 24, 26, 26, 26, 29, 13, 14, 11, 12, 15, 13, 16, 39, 14, 17, 40, 13, 30, 31, 14, 32, 33, 34, 35, 36, 18, 37, 38, 19, 21, 22, 23, 20, 41, 24, 26, 25, 42, 27, 43, 28, 44, 25, 45, 29, 46, 29, 47 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 23291, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 } }, y { { 375, 10, -2 }, { 575, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -575, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 175, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { -525, 10, -2 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -7131, 10, -4 }, { -156, 10, -2 }, { -17869, 10, -4 }, { -36423, 10, -4 }, { -43326, 10, -4 }, { -244, 10, -2 }, { 206, 10, -2 }, { 356, 10, -2 }, { 113, 10, -2 }, { -313, 10, -2 }, { -556, 10, -2 }, { 194, 10, -2 }, { -394, 10, -2 }, { -637, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 27, 28 }, aid2 { 19, 21, 22, 23, 20, 24, 25, 27, 28, 25, 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 { 556, 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 7 }, { 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 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 "2021.10.14" }, value binary '00000371E07B31C00400000000000000000000000000000000003060 00000000000000014000001F02100000000C0AC1983C32C083C000008802255250008200002107 00088880886688086022C193B1942008609600C8C8071080000E00004040000100000000808000 020000000000000000'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-chloro-3-(trifluoromethyl)anilino]-2-oxo-ethyl]-m ethyl-amino]-N-[(4-fluorophenyl)methyl]acetamide" }, { 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-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-me thylamino]-N-[(4-fluorophenyl)methyl]acetamide" }, { 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-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-me thylamino]-N-[(4-fluorophenyl)methyl]acetamide" }, { 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-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-me thylamino]-N-[(4-fluorophenyl)methyl]acetamide" }, { 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-chloranyl-3-(trifluoromethyl)phenyl]amino]-2-oxi danylidene-ethyl]-methyl-amino]-N-[(4-fluorophenyl)methyl]ethanamide" }, { 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-chloro-3-(trifluoromethyl)anilino]-2-keto-ethyl]- methyl-amino]-N-(4-fluorobenzyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18ClF4N3O2/c1-27(10-17(28)25-9-12-2-4-13(21)5 -3-12)11-18(29)26-14-6-7-16(20)15(8-14)19(22,23)24/h2-8H,9-11H2,1H3,(H,25,28)( H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QIHFXGAGZJAPTR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 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 "431.1023672" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18ClF4N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC(=O)NCC1=CC=C(C=C1)F)CC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC(=O)NCC1=CC=C(C=C1)F)CC(=O)NC2=CC(=C(C=C2)Cl)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 "2021.10.14" }, value fval { 614, 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 "431.1023672" } }, 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 } } }