PC-Compounds ::= { { id { id cid 1802457 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 23, 23, 23, 20, 29, 32, 22, 10, 20, 35, 17, 22, 41, 10, 11, 15, 33, 34, 18, 23, 14, 16, 26, 16, 19, 22, 21, 27, 24, 36, 37, 20, 28, 25, 38, 21, 39, 40, 25, 42, 43, 44, 45, 46, 47, 48, 49, 29, 50, 30, 31, 51, 32, 52, 53 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 17, ltop 8, lbottom 20, right 28, rtop 50, rbottom 29, parity opposite, type planar } }, 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 { { 3732, 10, -3 }, { 2366, 10, -3 }, { 2, 10, 0 }, { 55, 10, -1 }, { 95926, 10, -4 }, { 55, 10, -1 }, { 5866, 10, -3 }, { 7232, 10, -3 }, { 4366, 10, -3 }, { 4866, 10, -3 }, { 3366, 10, -3 }, { 55, 10, -1 }, { 6366, 10, -3 }, { 6366, 10, -3 }, { 4866, 10, -3 }, { 55, 10, -1 }, { 7232, 10, -3 }, { 2866, 10, -3 }, { 7232, 10, -3 }, { 6366, 10, -3 }, { 7232, 10, -3 }, { 6366, 10, -3 }, { 2866, 10, -3 }, { 4366, 10, -3 }, { 3366, 10, -3 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 80981, 10, -4 }, { 85981, 10, -4 }, { 81913, 10, -4 }, { 89345, 10, -4 }, { 98005, 10, -4 }, { 42834, 10, -4 }, { 49737, 10, -4 }, { 6176, 10, -3 }, { 5486, 10, -3 }, { 49631, 10, -4 }, { 2246, 10, -3 }, { 7769, 10, -3 }, { 7769, 10, -3 }, { 7769, 10, -3 }, { 4676, 10, -3 }, { 3056, 10, -3 }, { 4324, 10, -3 }, { 4097, 10, -3 }, { 4944, 10, -3 }, { 5746, 10, -3 }, { 6366, 10, -3 }, { 6986, 10, -3 }, { 8635, 10, -3 }, { 75849, 10, -4 }, { 88697, 10, -4 }, { 103669, 10, -4 } }, y { { 1634, 10, -3 }, { 1268, 10, -3 }, { 2634, 10, -3 }, { 7679, 10, -4 }, { 22385, 10, -4 }, { -2321, 10, -4 }, { 2134, 10, -3 }, { -2321, 10, -4 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { -3232, 10, -3 }, { -1732, 10, -3 }, { -3732, 10, -3 }, { 3866, 10, -3 }, { -2232, 10, -3 }, { 7679, 10, -4 }, { 3866, 10, -3 }, { -2232, 10, -3 }, { 1268, 10, -3 }, { -3232, 10, -3 }, { -7321, 10, -4 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { -3732, 10, -3 }, { -4732, 10, -3 }, { 1268, 10, -3 }, { 2134, 10, -3 }, { 30475, 10, -4 }, { 37166, 10, -4 }, { 32166, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 26709, 10, -4 }, { 3866, 10, -3 }, { -1922, 10, -3 }, { 3866, 10, -3 }, { -1922, 10, -3 }, { -3542, 10, -3 }, { -5421, 10, -4 }, { 5269, 10, -3 }, { 5269, 10, -3 }, { -31951, 10, -4 }, { -4042, 10, -3 }, { -4269, 10, -3 }, { -4732, 10, -3 }, { -5352, 10, -3 }, { -4732, 10, -3 }, { 9579, 10, -4 }, { 31764, 10, -4 }, { 43332, 10, -4 }, { 34688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 11, 12, 12, 13, 13, 14, 15, 18, 19, 24, 29, 30, 31 }, aid2 { 29, 32, 11, 15, 18, 14, 16, 16, 19, 21, 24, 25, 21, 25, 30, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 695, 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 6 }, { 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 6 }, { 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 '00000371E07B31800000000000000000000000000001200000003060 0000000000000001D000001F00100000000C0CE19816320482C004408802AD52D0008208002422 000888818E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000 200000000000000000'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 "N-[(E)-2-(2-furyl)-1-[[2-(trifluoromethyl)phenyl]methylcar bamoyl]vinyl]-3,4-dimethyl-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 "N-[(E)-1-(2-furanyl)-3-oxo-3-[[2-(trifluoromethyl)phenyl]m ethylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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 "N-[(E)-1-(furan-2-yl)-3-oxo-3-[[2-(trifluoro methyl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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 "N-[(E)-1-(furan-2-yl)-3-oxo-3-[[2-(trifluoromethyl)phenyl] methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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 "N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-[[2-(trifluorometh yl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethyl-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 "N-[(E)-2-(2-furyl)-1-[[2-(trifluoromethyl)benzyl]carbamoyl ]vinyl]-3,4-dimethyl-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/C24H21F3N2O3/c1-15-9-10-17(12-16(15)2)22(30)29-21 (13-19-7-5-11-32-19)23(31)28-14-18-6-3-4-8-20(18)24(25,26)27/h3-13H,14H2,1-2H3 ,(H,28,31)(H,29,30)/b21-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SZYGTETXSNZVHG-FYJGNVAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "442.15042702" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21F3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3C(F)( F)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=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CC=CC=C3C( F)(F)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 { 713, 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 "442.15042702" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }