PC-Compounds ::= { { id { id cid 60159415 }, 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, o, o, n, n, 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, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 25, 24, 13, 21, 12, 15, 39, 16, 21, 42, 8, 9, 10, 11, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 14, 14, 38, 16, 17, 18, 19, 40, 20, 41, 20, 43, 44, 22, 23, 24, 25, 45, 26, 27, 27, 46, 47 }, order { 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, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 73301, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 25, 10, -1 }, { 2, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 5269, 10, -3 }, { 33291, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 33291, 10, -4 }, { 7001, 10, -3 }, { 7001, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 7001, 10, -3 } }, y { { 2183, 10, -3 }, { 4183, 10, -3 }, { -3817, 10, -3 }, { 2683, 10, -3 }, { -817, 10, -3 }, { 1183, 10, -3 }, { -3317, 10, -3 }, { -2317, 10, -3 }, { -3817, 10, -3 }, { -4183, 10, -3 }, { -3317, 10, -3 }, { -1817, 10, -3 }, { -3317, 10, -3 }, { -2317, 10, -3 }, { -317, 10, -3 }, { 683, 10, -3 }, { -817, 10, -3 }, { 1183, 10, -3 }, { -317, 10, -3 }, { 683, 10, -3 }, { 2183, 10, -3 }, { 2683, 10, -3 }, { 2183, 10, -3 }, { 3683, 10, -3 }, { 2683, 10, -3 }, { 4183, 10, -3 }, { 3683, 10, -3 }, { -17344, 10, -4 }, { -24247, 10, -4 }, { -42919, 10, -4 }, { -42919, 10, -4 }, { -3873, 10, -3 }, { -472, 10, -2 }, { -4493, 10, -3 }, { -2697, 10, -3 }, { -3317, 10, -3 }, { -3937, 10, -3 }, { -2007, 10, -3 }, { -507, 10, -3 }, { -1437, 10, -3 }, { 1803, 10, -3 }, { 873, 10, -3 }, { -627, 10, -3 }, { 993, 10, -3 }, { 1563, 10, -3 }, { 4803, 10, -3 }, { 3993, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 16, 17, 18, 19, 20, 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 607, 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07B31000400000000000000000000000000000000003060 80000000000000014000001F02100000000E0E81982832C082C000008802A55250008200002507 000888010076C8086032C19791942108609400C8C9C71889008F00000020000000200000004000 000040000000000000'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 "5-chloro-N-[2-[(5,5-dimethyl-3-oxo-cyclohexen-1-yl)amino]p henyl]-2-fluoro-benzamide" }, { 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 "5-chloro-N-[2-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)amino]ph enyl]-2-fluorobenzamide" }, { 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 "5-chloro-N-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)a mino]phenyl]-2-fluorobenzamide" }, { 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 "5-chloro-N-[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ph enyl]-2-fluorobenzamide" }, { 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 "5-chloranyl-N-[2-[(5,5-dimethyl-3-oxidanylidene-cyclohexen -1-yl)amino]phenyl]-2-fluoranyl-benzamide" }, { 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 "5-chloro-2-fluoro-N-[2-[(3-keto-5,5-dimethyl-cyclohexen-1- yl)amino]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20ClFN2O2/c1-21(2)11-14(10-15(26)12-21)24-18- 5-3-4-6-19(18)25-20(27)16-9-13(22)7-8-17(16)23/h3-10,24H,11-12H2,1-2H3,(H,25,2 7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFNUHVXKAWYNCQ-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 { 46, 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 "386.1197337" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20ClFN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC(=CC(=O)C1)NC2=CC=CC=C2NC(=O)C3=C(C=CC(=C3)Cl)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC(=CC(=O)C1)NC2=CC=CC=C2NC(=O)C3=C(C=CC(=C3)Cl)F)C" }, { 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 { 582, 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 "386.1197337" } }, count { heavy-atom 27, 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 } } }