PC-Compounds ::= { { id { id cid 49792284 }, 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 { f, f, f, o, 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, 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, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 10, 10, 11, 36, 30, 8, 9, 10, 12, 11, 13, 14, 31, 32, 16, 33, 34, 35, 15, 37, 19, 20, 17, 18, 17, 38, 39, 23, 24, 21, 40, 22, 41, 25, 30, 25, 43, 26, 42, 27, 44, 45, 28, 29, 28, 46, 47 }, order { single, single, single, double, single, single, single, triple, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 12, parity any, type tetrahedral } }, 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 { { 4, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 89939, 10, -4 }, { 74103, 10, -4 }, { 104448, 10, -4 }, { 74103, 10, -4 }, { 64641, 10, -4 }, { 82204, 10, -4 }, { 79939, 10, -4 }, { 64641, 10, -4 }, { 7103, 10, -3 }, { 55981, 10, -4 }, { 81176, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 89276, 10, -4 }, { 72047, 10, -4 }, { 88248, 10, -4 }, { 71019, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 79119, 10, -4 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 96348, 10, -4 }, { 84912, 10, -4 }, { 88166, 10, -4 }, { 76929, 10, -4 }, { 69124, 10, -4 }, { 6513, 10, -3 }, { 76029, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 41951, 10, -4 }, { 94935, 10, -4 }, { 67025, 10, -4 }, { 4403, 10, -3 }, { 65359, 10, -4 }, { 3, 10, 0 }, { 78482, 10, -4 }, { 1597, 10, -3 }, { 1597, 10, -3 } }, y { { 16272, 10, -4 }, { 26272, 10, -4 }, { 16272, 10, -4 }, { -18728, 10, -4 }, { -26775, 10, -4 }, { 32669, 10, -4 }, { -10681, 10, -4 }, { -13728, 10, -4 }, { -4817, 10, -4 }, { -18728, 10, -4 }, { -23728, 10, -4 }, { -1165, 10, -4 }, { -8728, 10, -4 }, { 513, 10, -3 }, { -13728, 10, -4 }, { -28728, 10, -4 }, { -23728, 10, -4 }, { -8728, 10, -4 }, { 10994, 10, -4 }, { 9213, 10, -4 }, { 20941, 10, -4 }, { 1916, 10, -3 }, { 1272, 10, -4 }, { -13728, 10, -4 }, { 25024, 10, -4 }, { 6272, 10, -4 }, { -8728, 10, -4 }, { 1272, 10, -4 }, { 16272, 10, -4 }, { 26805, 10, -4 }, { -10394, 10, -4 }, { -3118, 10, -4 }, { 741, 10, -4 }, { 4735, 10, -4 }, { -3071, 10, -4 }, { -32669, 10, -4 }, { -2528, 10, -4 }, { -34928, 10, -4 }, { -26828, 10, -4 }, { 8462, 10, -4 }, { 5578, 10, -4 }, { 4372, 10, -4 }, { 21692, 10, -4 }, { -19928, 10, -4 }, { 31191, 10, -4 }, { -11828, 10, -4 }, { 4372, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 11, 13, 14, 14, 15, 16, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 12, 11, 13, 16, 15, 19, 20, 17, 17, 23, 24, 21, 22, 25, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 698, 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 5 }, { 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 1 }, { 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 3 }, { 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 '00000371E07B21800000000000000000000000000001600000003060 C0000000000058015000001F00100000000E0881981032C082C00000980625525000A200002102 0008880100648808A032C09591842008609400C8C80F1C88C08F88000200000200001000040000 040000000000000000'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 "3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]indolin-3- yl]methyl]benzonitrile" }, { 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 "3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-indol- 3-yl]methyl]benzonitrile" }, { 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 "3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H -indol-3-yl]methyl]benzonitrile" }, { 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 "3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-indol- 3-yl]methyl]benzonitrile" }, { 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 "3-[[3-methyl-2-oxidanylidene-5-[3-(trifluoromethyl)phenyl] -1H-indol-3-yl]methyl]benzenecarbonitrile" }, { 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 "3-[[2-keto-3-methyl-5-[3-(trifluoromethyl)phenyl]indolin-3 -yl]methyl]benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H17F3N2O/c1-23(13-15-4-2-5-16(10-15)14-28)20-1 2-18(8-9-21(20)29-22(23)30)17-6-3-7-19(11-17)24(25,26)27/h2-12H,13H2,1H3,(H,29 ,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LKPSRIPMCUPRPL-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 { 54, 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 "406.12929766" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H17F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)NC1=O)CC4=CC(=CC=C 4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)NC1=O)CC4=CC(=CC=C 4)C#N" }, { 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 { 529, 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 "406.12929766" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }