PC-Compound ::= { id { id cid 4496920 }, 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 }, element { f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 21, 21, 21, 9, 12, 18, 26, 16, 18, 34, 9, 10, 14, 13, 11, 28, 17, 21, 15, 18, 15, 29, 19, 30, 31, 22, 23, 19, 32, 33, 24, 25, 26, 24, 35, 25, 36, 37, 38, 27, 39, 40, 41 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 34286, 10, -4 }, { 47947, 10, -4 }, { 37947, 10, -4 }, { 52177, 10, -4 }, { 39444, 10, -4 }, { 2, 10, 0 }, { 53457, 10, -4 }, { 60267, 10, -4 }, { 60267, 10, -4 }, { 51607, 10, -4 }, { 51607, 10, -4 }, { 55267, 10, -4 }, { 68357, 10, -4 }, { 68927, 10, -4 }, { 65267, 10, -4 }, { 47579, 10, -4 }, { 60267, 10, -4 }, { 49389, 10, -4 }, { 68927, 10, -4 }, { 35823, 10, -4 }, { 42947, 10, -4 }, { 51646, 10, -4 }, { 37634, 10, -4 }, { 45768, 10, -4 }, { 31756, 10, -4 }, { 29945, 10, -4 }, { 34013, 10, -4 }, { 46238, 10, -4 }, { 74254, 10, -4 }, { 74297, 10, -4 }, { 68911, 10, -4 }, { 60267, 10, -4 }, { 74297, 10, -4 }, { 59623, 10, -4 }, { 57812, 10, -4 }, { 35112, 10, -4 }, { 4829, 10, -3 }, { 2559, 10, -3 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 } }, y { { -52725, 10, -4 }, { -56385, 10, -4 }, { -39065, 10, -4 }, { -11847, 10, -4 }, { 4708, 10, -4 }, { 46204, 10, -4 }, { 14889, 10, -4 }, { -27725, 10, -4 }, { -17725, 10, -4 }, { -32725, 10, -4 }, { -42725, 10, -4 }, { -2337, 10, -4 }, { -11847, 10, -4 }, { -32725, 10, -4 }, { -2337, 10, -4 }, { 22979, 10, -4 }, { -47725, 10, -4 }, { 5754, 10, -4 }, { -42725, 10, -4 }, { 3916, 10, -3 }, { -47725, 10, -4 }, { 32115, 10, -4 }, { 21934, 10, -4 }, { 40205, 10, -4 }, { 30024, 10, -4 }, { 4725, 10, -3 }, { 56385, 10, -4 }, { -29625, 10, -4 }, { -13763, 10, -4 }, { -29625, 10, -4 }, { 2679, 10, -4 }, { -53925, 10, -4 }, { -45825, 10, -4 }, { 15537, 10, -4 }, { 32763, 10, -4 }, { 1627, 10, -3 }, { 45869, 10, -4 }, { 29376, 10, -4 }, { 53863, 10, -4 }, { 62049, 10, -4 }, { 58907, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 9, 10, 11, 12, 13, 14, 16, 16, 17, 20, 20, 22, 23 }, aid2 { 9, 12, 10, 14, 13, 11, 17, 15, 15, 19, 22, 23, 19, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 543, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07A3180000000000000000000000000000120000000306000 00000000000001D000001F00100000000C0C81981032C482C004408802A5525002820800252200 088801C66CC80E2632C4B5BF873928E4D411D8E98798DFF2FE0800020000000000100004000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(4-acetylphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(4-acetylphenyl)-5-[3-(trifluoromethyl)phenyl]-2-furancarb oxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(4-acetylphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carb oxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(4-ethanoylphenyl)-5-[3-(trifluoromethyl)phenyl]furan-2-ca rboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(4-acetylphenyl)-5-[3-(trifluoromethyl)phenyl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H14F3NO3/c1-12(25)13-5-7-16(8-6-13)24-19(26)18-1 0-9-17(27-18)14-3-2-4-15(11-14)20(21,22)23/h2-11H,1H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YINIYSCRWAZXHF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 373092578, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H14F3NO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 37332527, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 593, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 373092578, 10, -6 } } }, 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 9 } }