PC-Compound ::= { id { id cid 7187744 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 24, 24, 24, 14, 23, 12, 14, 25, 10, 13, 11, 23, 30, 10, 11, 15, 14, 16, 13, 17, 18, 19, 26, 20, 27, 21, 28, 22, 29, 20, 31, 32, 22, 33, 34, 24 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { 2877, 10, -3 }, { 3243, 10, -3 }, { 1511, 10, -3 }, { -2623, 10, -3 }, { 2377, 10, -3 }, { -2623, 10, -3 }, { -623, 10, -3 }, { 877, 10, -3 }, { -623, 10, -3 }, { -1123, 10, -3 }, { 377, 10, -3 }, { -2123, 10, -3 }, { -1123, 10, -3 }, { -2123, 10, -3 }, { -1123, 10, -3 }, { 877, 10, -3 }, { -26577, 10, -4 }, { -5884, 10, -4 }, { -623, 10, -3 }, { 377, 10, -3 }, { -21438, 10, -4 }, { -11022, 10, -4 }, { 1877, 10, -3 }, { 2377, 10, -3 }, { -3243, 10, -3 }, { -1743, 10, -3 }, { 1497, 10, -3 }, { -32776, 10, -4 }, { 316, 10, -4 }, { 567, 10, -3 }, { -933, 10, -3 }, { 687, 10, -3 }, { -24559, 10, -4 }, { -7901, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 10, 11, 12, 12, 13, 15, 16, 17, 18, 19, 21 }, aid2 { 12, 14, 10, 13, 11, 15, 14, 16, 13, 17, 18, 19, 20, 21, 22, 20, 22 } } } } } }, 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 { 547, 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 2 }, { 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 2 }, { 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 '00000371C07B3180000000000000000000000000000000000000306080 000000000000814000001F00100000000C0881981030C082C00000A80325725400820000210200 0888012074980860B2C09591942008609400C8C8071C88808E0000000000020020000000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,2-trifluoro-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]acetam ide" }, { 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 "2,2,2-trifluoro-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]acetam ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,2-trifluoro-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]acetam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,2-tris(fluoranyl)-N-[2-(3-oxidanylidene-4H-quinoxalin-2- yl)phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2,2,2-trifluoro-N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]aceta mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H10F3N3O2/c17-16(18,19)15(24)22-10-6-2-1-5-9(10) 13-14(23)21-12-8-4-3-7-11(12)20-13/h1-8H,(H,21,23)(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SZOIASZFGSLHMF-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 { 26, 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 { 333072511, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H10F3N3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 33326471, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)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 "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)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 { 706, 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 { 333072511, 10, -6 } } }, count { heavy-atom 24, 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 10 } }