PC-Compounds ::= { { id { id cid 6850756 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 33, 35, 35, 35, 36, 36, 37, 38 }, aid2 { 16, 17, 28, 28, 34, 62, 34, 37, 38, 14, 18, 19, 15, 17, 20, 16, 17, 21, 15, 18, 22, 24, 27, 32, 33, 15, 16, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 23, 51, 25, 28, 26, 52, 26, 53, 54, 55, 56, 57, 30, 32, 34, 31, 58, 33, 59, 60, 61, 36, 37, 63, 38, 64, 65, 66 }, order { double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 15, bottom 16, below 39, parity any, type tetrahedral }, tetrahedral { center 15, above 9, top 11, bottom 14, below 40, parity any, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 2269, 10, -3 }, { 5369, 10, -4 }, { 81496, 10, -4 }, { 72836, 10, -4 }, { 101502, 10, -4 }, { 84181, 10, -4 }, { 26424, 10, -4 }, { 40812, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 40812, 10, -4 }, { 98817, 10, -4 }, { 101502, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 46648, 10, -4 }, { 43919, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 90157, 10, -4 }, { 90157, 10, -4 }, { 107477, 10, -4 }, { 98817, 10, -4 }, { 107477, 10, -4 }, { 98817, 10, -4 }, { 81496, 10, -4 }, { 92842, 10, -4 }, { 84181, 10, -4 }, { 84181, 10, -4 }, { 101502, 10, -4 }, { 92842, 10, -4 }, { 92842, 10, -4 }, { 31424, 10, -4 }, { 21424, 10, -4 }, { 34514, 10, -4 }, { 18334, 10, -4 }, { 32006, 10, -4 }, { 32006, 10, -4 }, { 52848, 10, -4 }, { 49812, 10, -4 }, { 45845, 10, -4 }, { 38026, 10, -4 }, { 1649, 10, -3 }, { 2269, 10, -3 }, { 2889, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 84787, 10, -4 }, { 112847, 10, -4 }, { 98817, 10, -4 }, { 112847, 10, -4 }, { 92617, 10, -4 }, { 98817, 10, -4 }, { 105017, 10, -4 }, { 78812, 10, -4 }, { 78812, 10, -4 }, { 106871, 10, -4 }, { 92842, 10, -4 }, { 101502, 10, -4 }, { 35068, 10, -4 }, { 1778, 10, -3 }, { 40411, 10, -4 }, { 12438, 10, -4 } }, y { { 98367, 10, -4 }, { 68367, 10, -4 }, { 113588, 10, -4 }, { 98588, 10, -4 }, { 412, 10, -2 }, { 412, 10, -2 }, { 11775, 10, -4 }, { 86415, 10, -4 }, { 68367, 10, -4 }, { 83367, 10, -4 }, { 7032, 10, -3 }, { 83588, 10, -4 }, { 112, 10, -2 }, { 83367, 10, -4 }, { 73367, 10, -4 }, { 88367, 10, -4 }, { 73367, 10, -4 }, { 78367, 10, -4 }, { 9592, 10, -3 }, { 58367, 10, -4 }, { 88367, 10, -4 }, { 88588, 10, -4 }, { 98588, 10, -4 }, { 88588, 10, -4 }, { 103588, 10, -4 }, { 98588, 10, -4 }, { 73588, 10, -4 }, { 103588, 10, -4 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 362, 10, -2 }, { 27163, 10, -4 }, { 27163, 10, -4 }, { 17653, 10, -4 }, { 17653, 10, -4 }, { 89532, 10, -4 }, { 67202, 10, -4 }, { 78367, 10, -4 }, { 93994, 10, -4 }, { 101813, 10, -4 }, { 97846, 10, -4 }, { 58367, 10, -4 }, { 52167, 10, -4 }, { 58367, 10, -4 }, { 93736, 10, -4 }, { 91467, 10, -4 }, { 82998, 10, -4 }, { 85488, 10, -4 }, { 85488, 10, -4 }, { 109788, 10, -4 }, { 101688, 10, -4 }, { 73588, 10, -4 }, { 67388, 10, -4 }, { 73588, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 474, 10, -2 }, { 32179, 10, -4 }, { 32179, 10, -4 }, { 15737, 10, -4 }, { 15737, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 13, 13, 14, 15, 22, 23, 24, 25, 29, 29, 30, 31, 35, 35, 36 }, aid2 { 37, 38, 22, 24, 32, 33, 16, 11, 23, 25, 26, 26, 30, 32, 31, 33, 36, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 594, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 1 }, { 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 '00000371E07BB8000000000000000000000000000001220000002C58 B000000000004001F800001E00000800000C28E19A063F8C930C1640A80239F7FC008288213522 2009D821BE6CD88C66FAC4FDBB9679A8EEC733C8F9C69811020C00000000000000000000000000 000000000000000000'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 "furan;1-methylpyridin-1-ium-3-carboxylate;nicotinic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-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 "furan;1-methyl-3-pyridin-1-iumcarboxylate;3-pyridinecarbox ylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-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 "furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carbo xylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-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 "furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carbo xylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-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 "furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carbo xylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-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 "furan;nicotinic acid;trigonelline;1,3,7-trimethyl-4,5-dihydropurine-2,6-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/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10) 7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h 4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GCXWWLLWAMSGEL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "524.20194725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28N6O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "524.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1= COC=C1.C1=CC(=CN=C1)C(=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 "CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1= COC=C1.C1=CC(=CN=C1)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 "2021.05.07" }, value fval { 164, 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 "524.20194725" } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }