PC-Compounds ::= { { id { id cid 5326812 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 26 }, aid2 { 11, 37, 13, 39, 16, 42, 20, 43, 24, 44, 23, 25, 12, 14, 15, 15, 25, 36, 23, 25, 41, 12, 13, 27, 28, 29, 16, 30, 17, 21, 18, 20, 31, 19, 22, 19, 23, 32, 33, 34, 24, 35, 26, 38, 26, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 20, below 31, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 43362, 10, -4 }, { 60682, 10, -4 }, { 34702, 10, -4 }, { 34702, 10, -4 }, { 25381, 10, -4 }, { 78167, 10, -4 }, { 95984, 10, -4 }, { 60682, 10, -4 }, { 78282, 10, -4 }, { 87343, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 43362, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43362, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 78282, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 34022, 10, -4 }, { 52022, 10, -4 }, { 66788, 10, -4 }, { 62803, 10, -4 }, { 52022, 10, -4 }, { 37993, 10, -4 }, { 60682, 10, -4 }, { 49468, 10, -4 }, { 45482, 10, -4 }, { 43154, 10, -4 }, { 7821, 10, -3 }, { 37993, 10, -4 }, { 43154, 10, -4 }, { 60682, 10, -4 }, { 28665, 10, -4 }, { 927, 10, -2 }, { 29332, 10, -4 }, { 34702, 10, -4 }, { 2, 10, 0 } }, y { { -427, 10, -4 }, { 19573, 10, -4 }, { 14573, 10, -4 }, { 34573, 10, -4 }, { -10186, 10, -4 }, { -40773, 10, -4 }, { -10186, 10, -4 }, { -10427, 10, -4 }, { -1008, 10, -3 }, { -25635, 10, -4 }, { 4573, 10, -4 }, { -427, 10, -4 }, { 14573, 10, -4 }, { -15427, 10, -4 }, { -15427, 10, -4 }, { 19573, 10, -4 }, { -25427, 10, -4 }, { -25427, 10, -4 }, { -30427, 10, -4 }, { 29573, 10, -4 }, { -1008, 10, -3 }, { -30774, 10, -4 }, { -30774, 10, -4 }, { -15219, 10, -4 }, { -15219, 10, -4 }, { -25635, 10, -4 }, { -1627, 10, -4 }, { -1504, 10, -4 }, { 5399, 10, -4 }, { 20773, 10, -4 }, { 22673, 10, -4 }, { -36627, 10, -4 }, { 28496, 10, -4 }, { 35399, 10, -4 }, { -3881, 10, -4 }, { -3881, 10, -4 }, { 2673, 10, -4 }, { -36973, 10, -4 }, { 25773, 10, -4 }, { -28756, 10, -4 }, { -28756, 10, -4 }, { 17673, 10, -4 }, { 40773, 10, -4 }, { -13265, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 13, 14, 14, 15, 16, 17, 17, 18, 18, 21, 22, 24 }, aid2 { 14, 15, 15, 25, 23, 25, 1, 2, 17, 21, 18, 3, 19, 22, 19, 23, 24, 26, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 548, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000000000000003C58 80000000000000B1F000001E00100800000C1CE19E0631F6F3CC1200A803277274008280292522 2009D8213E6CD88B36FAC2D5938471886FC53BD9D9E7F8D9E39E20000002000200004000000400 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py rimido[4,5-b]quinolin-10-ium-2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py rimido[4,5-b]quinolin-10-ium-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetr ahydroxypentyl]-1H-pyrimido[4,5-b]quinolin-10-ium-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py rimido[4,5-b]quinolin-10-ium-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-oxidanyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl ]-1H-pyrimido[4,5-b]quinolin-10-ium-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-py rimido[4,5-b]quinolin-10-ium-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21 )2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,2 1,25,26)/p+1/t11-,12+,13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YUTUUCYDXGWRNU-XQQFMLRXSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.11447492" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N3O7+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC2=[N+](C3=C(C=C21)C(=O)NC(=O)N3)CC(C(C(CO)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC2=[N+](C3=C(C=C21)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C @@H](CO)O)O)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 "2021.05.07" }, value fval { 163, 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 "364.11447492" } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }