PC-Compound ::= { id { id cid 16800367 }, 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 }, element { o, o, n, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 20, 7, 8, 9, 10, 11, 33, 16, 20, 42, 13, 17, 10, 27, 28, 15, 29, 30, 14, 31, 32, 12, 18, 13, 19, 20, 34, 38, 39, 35, 36, 37, 17, 23, 24, 22, 41, 21, 40, 22, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, 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, 48 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 5135, 10, -3 }, { 52181, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { 156, 10, -2 }, { -344, 10, -2 }, { 256, 10, -2 }, { 6, 10, -2 }, { -344, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 106, 10, -2 }, { -44, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { -294, 10, -2 }, { -194, 10, -2 }, { 6, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -144, 10, -2 }, { -44, 10, -2 }, { -34747, 10, -4 }, { -14053, 10, -4 }, { -29608, 10, -4 }, { -19192, 10, -4 }, { 9774, 10, -4 }, { 16677, 10, -4 }, { 24774, 10, -4 }, { 31677, 10, -4 }, { 31677, 10, -4 }, { 24774, 10, -4 }, { -25, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { 468, 10, -2 }, { 406, 10, -2 }, { 468, 10, -2 }, { 406, 10, -2 }, { -256, 10, -2 }, { 68, 10, -2 }, { -406, 10, -2 }, { -175, 10, -2 }, { -13, 10, -2 }, { -40946, 10, -4 }, { -7854, 10, -4 }, { -32729, 10, -4 }, { -16071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 11, 11, 12, 13, 16, 16, 17, 18, 19, 21, 23, 24, 25 }, aid2 { 16, 20, 13, 17, 12, 18, 19, 20, 17, 23, 24, 22, 21, 22, 25, 26, 26 } } } } } }, 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 { 544, 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 4 }, { 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 6 }, { 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 '00000371E07BB000000000000000000000000000000000000000306080 000000000000814000001E00100000000C08C1980432C083C00000A80325725400820000210200 088801A874980860B2C095B1942008609400C8C8071C88808E0000000000020020000000000004 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-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]aceta mide" }, { 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-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]aceta mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]aceta mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(diethylamino)-N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)ph enyl]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-(diethylamino)-N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]acet amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H22N4O2/c1-3-24(4-2)13-18(25)21-15-10-6-5-9-14(1 5)19-20(26)23-17-12-8-7-11-16(17)22-19/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ZVCKRNZWLYWBAB-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 { 23, 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 { 350174276, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H22N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35041428, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCN(CC)CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCN(CC)CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O" }, { 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 { 738, 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 { 350174276, 10, -6 } } }, count { heavy-atom 26, 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 18 } }