PC-Compounds ::= { { id { id cid 40485375 }, 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 }, element { o, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 16, 19, 26, 26, 9, 19, 29, 14, 16, 31, 10, 15, 9, 10, 11, 13, 16, 12, 27, 17, 20, 17, 28, 15, 21, 22, 30, 19, 23, 32, 33, 34, 35, 36, 24, 37, 25, 38, 26, 39, 40, 25, 41, 42 }, order { double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 49951, 10, -4 }, { 86671, 10, -4 }, { 4666, 10, -3 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -344, 10, -2 }, { 156, 10, -2 }, { 406, 10, -2 }, { 256, 10, -2 }, { 6, 10, -2 }, { -344, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -44, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -294, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -44, 10, -2 }, { 156, 10, -2 }, { 106, 10, -2 }, { -194, 10, -2 }, { -34747, 10, -4 }, { -14053, 10, -4 }, { 256, 10, -2 }, { -29608, 10, -4 }, { -19192, 10, -4 }, { 306, 10, -2 }, { -256, 10, -2 }, { 68, 10, -2 }, { -25, 10, -2 }, { -13, 10, -2 }, { -406, 10, -2 }, { 16677, 10, -4 }, { 9774, 10, -4 }, { -24769, 10, -4 }, { -225, 10, -2 }, { -14031, 10, -4 }, { -40946, 10, -4 }, { -7854, 10, -4 }, { 24523, 10, -4 }, { 31426, 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 { 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 14, 15, 21, 22, 24 }, aid2 { 14, 16, 10, 15, 9, 11, 13, 16, 12, 17, 17, 15, 21, 22, 24, 25, 25 } } } } } }, charge -1, 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 { 598, 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 5 }, { 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 2 }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 80000000000000814000001E00100000000C0881980032C882C00000A80325F25C008200002102 000888012074980860B2C09591942008649400C8C8073F88C08E08000200000200201000040000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)anilino]-4-oxo-but anoate" }, { 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 "4-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)anilino]-4-oxobuta noate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)anilino]-4- oxobutanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)anilino]-4-oxobuta noate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[4-methyl-2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl] amino]-4-oxidanylidene-butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-keto-4-[2-(3-keto-4H-quinoxalin-2-yl)-4-methyl-anilino]b utyrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H17N3O4/c1-11-6-7-13(20-16(23)8-9-17(24)25)12( 10-11)18-19(26)22-15-5-3-2-4-14(15)21-18/h2-7,10H,8-9H2,1H3,(H,20,23)(H,22,26) (H,24,25)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IXTGAOMKAKHHCT-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 2, 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 "350.11408100" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H16N3O4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)NC(=O)CCC(=O)[O-])C2=NC3=CC=CC=C3NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)NC(=O)CCC(=O)[O-])C2=NC3=CC=CC=C3NC2=O" }, { 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 { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.11408100" } }, 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 } } }