PC-Compounds ::= { { id { id cid 23905726 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 13, 25, 6, 13, 15, 7, 10, 16, 25, 39, 7, 11, 12, 9, 11, 17, 12, 18, 13, 14, 27, 28, 16, 19, 29, 30, 31, 22, 20, 32, 21, 33, 23, 34, 21, 35, 36, 24, 37, 24, 38, 40, 26, 41, 42, 43 }, order { double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 42, 43 }, conformers { { x { { 81962, 10, -4 }, { 81846, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 73244, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 73321, 10, -4 }, { 81962, 10, -4 }, { 64144, 10, -4 }, { 81923, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 90641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 90564, 10, -4 }, { 99282, 10, -4 }, { 99243, 10, -4 }, { 73205, 10, -4 }, { 64526, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 70344, 10, -4 }, { 64073, 10, -4 }, { 57945, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 90665, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 9054, 10, -3 }, { 104663, 10, -4 }, { 67886, 10, -4 }, { 104601, 10, -4 }, { 61446, 10, -4 }, { 59144, 10, -4 }, { 67605, 10, -4 } }, y { { 20189, 10, -4 }, { -30294, 10, -4 }, { 20294, 10, -4 }, { -399, 10, -4 }, { -1526, 10, -3 }, { 14948, 10, -4 }, { 4948, 10, -4 }, { 14948, 10, -4 }, { 4948, 10, -4 }, { 474, 10, -3 }, { 19948, 10, -4 }, { -52, 10, -4 }, { 15156, 10, -4 }, { -294, 10, -4 }, { 30294, 10, -4 }, { -10294, 10, -4 }, { 20294, 10, -4 }, { -399, 10, -4 }, { 4673, 10, -4 }, { 15156, 10, -4 }, { 474, 10, -3 }, { -15327, 10, -4 }, { -361, 10, -4 }, { -1036, 10, -3 }, { -2526, 10, -3 }, { -30227, 10, -4 }, { 26148, 10, -4 }, { -6252, 10, -4 }, { 30365, 10, -4 }, { 36493, 10, -4 }, { 30222, 10, -4 }, { 26494, 10, -4 }, { -6599, 10, -4 }, { 10873, 10, -4 }, { 18276, 10, -4 }, { 1619, 10, -4 }, { -21527, 10, -4 }, { 2719, 10, -4 }, { -1214, 10, -3 }, { -13481, 10, -4 }, { -24846, 10, -4 }, { -33306, 10, -4 }, { -35608, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 7, 8, 8, 8, 9, 9, 10, 14, 14, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 6, 13, 7, 10, 7, 11, 12, 9, 11, 17, 12, 18, 13, 16, 19, 22, 20, 21, 23, 21, 24, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 602, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C1000000000000C15400001E00100000000C0881980432C0C3C00000A803257254008200002102 000888012874980860B2C09591942008609600C8C8071C88808E88000040001200201000008000 240040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(4-methyl-3-oxo-benzo[g]quinoxalin-2-yl)phenyl]acetam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(4-methyl-3-oxo-2-benzo[g]quinoxalinyl)phenyl]acetami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(4-methyl-3-oxobenzo[g]quinoxalin-2-yl)phenyl] acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(4-methyl-3-oxobenzo[g]quinoxalin-2-yl)phenyl]acetami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(4-methyl-3-oxidanylidene-benzo[g]quinoxalin-2-yl)phe nyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3-keto-4-methyl-benzo[g]quinoxalin-2-yl)phenyl]aceta mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H17N3O2/c1-13(25)22-17-10-6-5-9-16(17)20-21(26 )24(2)19-12-15-8-4-3-7-14(15)11-18(19)23-20/h3-12H,1-2H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DHDLOAGWFMVTNU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1=CC=CC=C1C2=NC3=CC4=CC=CC=C4C=C3N(C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1=CC=CC=C1C2=NC3=CC4=CC=CC=C4C=C3N(C2=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 618, 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 "343.132076794" } }, 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 -1 } } }