PC-Compounds ::= { { id { id cid 1024 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21 }, aid2 { 18, 19, 22, 28, 23, 29, 22, 23, 24, 30, 24, 11, 17, 25, 14, 21, 12, 13, 14, 15, 16, 18, 19, 20, 22, 17, 26, 23, 19, 21, 27, 24 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 65158, 10, -4 }, { 82479, 10, -4 }, { 56165, 10, -4 }, { 262, 10, -2 }, { 47679, 10, -4 }, { 262, 10, -2 }, { 91717, 10, -4 }, { 100319, 10, -4 }, { 47036, 10, -4 }, { 82919, 10, -4 }, { 56498, 10, -4 }, { 65158, 10, -4 }, { 56498, 10, -4 }, { 73819, 10, -4 }, { 64998, 10, -4 }, { 47036, 10, -4 }, { 412, 10, -2 }, { 65158, 10, -4 }, { 73819, 10, -4 }, { 73978, 10, -4 }, { 82999, 10, -4 }, { 5628, 10, -3 }, { 312, 10, -2 }, { 91679, 10, -4 }, { 4511, 10, -3 }, { 4511, 10, -3 }, { 73954, 10, -4 }, { 5076, 10, -3 }, { 2, 10, 0 }, { 97098, 10, -4 } }, y { { -29265, 10, -4 }, { -19265, 10, -4 }, { 26049, 10, -4 }, { -17925, 10, -4 }, { 1095, 10, -3 }, { -605, 10, -4 }, { 26186, 10, -4 }, { 11153, 10, -4 }, { -1218, 10, -4 }, { 803, 10, -4 }, { -4265, 10, -4 }, { 735, 10, -4 }, { -14265, 10, -4 }, { -4265, 10, -4 }, { 1115, 10, -3 }, { -17312, 10, -4 }, { -9265, 10, -4 }, { -19265, 10, -4 }, { -14265, 10, -4 }, { 16428, 10, -4 }, { 11219, 10, -4 }, { 1605, 10, -3 }, { -9265, 10, -4 }, { 16186, 10, -4 }, { 4675, 10, -4 }, { -23206, 10, -4 }, { 22627, 10, -4 }, { 29086, 10, -4 }, { -17925, 10, -4 }, { 29265, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 12, 12, 13, 15, 16, 20 }, aid2 { 11, 17, 14, 21, 13, 14, 15, 16, 20, 17, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 647, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '0000037180733C000000000000000000000000000001600000003C40 00000000000058B1E000001E00100800000C0C819E00308892C99200A803A4F24C048280202702 20009921B06CD80A26FAC0D4B184718864D001D8D9C7BCFFF1BE80000000000000001000040008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarbo xylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,5-bis(oxidanylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tr icarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,5-diketo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19) 20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MMXZSJMASHPLLR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.01241515" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H6N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 175, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.01241515" } }, 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 -1 } } }