PC-Compounds ::= { { id { id cid 9912 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 13, 43, 19, 21, 23, 52, 31, 57, 31, 14, 16, 18, 15, 20, 22, 17, 21, 24, 19, 21, 25, 17, 18, 29, 30, 14, 15, 32, 33, 34, 35, 36, 17, 19, 37, 23, 38, 39, 40, 41, 42, 44, 45, 46, 47, 48, 49, 50, 51, 27, 29, 31, 28, 53, 30, 54, 55, 56 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 32, 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 }, conformers { { x { { 60382, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 82594, 10, -4 }, { 52991, 10, -4 }, { 3567, 10, -3 }, { 40812, 10, -4 }, { 66596, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 40812, 10, -4 }, { 52991, 10, -4 }, { 53704, 10, -4 }, { 43919, 10, -4 }, { 56811, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 46648, 10, -4 }, { 2269, 10, -3 }, { 69702, 10, -4 }, { 1403, 10, -3 }, { 73274, 10, -4 }, { 79487, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 4433, 10, -3 }, { 3567, 10, -3 }, { 3567, 10, -3 }, { 52991, 10, -4 }, { 4433, 10, -3 }, { 4433, 10, -3 }, { 51778, 10, -4 }, { 43713, 10, -4 }, { 37781, 10, -4 }, { 56605, 10, -4 }, { 50672, 10, -4 }, { 52848, 10, -4 }, { 69497, 10, -4 }, { 63564, 10, -4 }, { 68659, 10, -4 }, { 77415, 10, -4 }, { 77889, 10, -4 }, { 66449, 10, -4 }, { 79693, 10, -4 }, { 85626, 10, -4 }, { 1649, 10, -3 }, { 2269, 10, -3 }, { 2889, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 88661, 10, -4 }, { 30301, 10, -4 }, { 30301, 10, -4 }, { 5836, 10, -3 }, { 4433, 10, -3 }, { 52991, 10, -4 } }, y { { 38372, 10, -4 }, { 462, 10, -2 }, { 162, 10, -2 }, { 78455, 10, -4 }, { 140918, 10, -4 }, { 140918, 10, -4 }, { 34247, 10, -4 }, { 57382, 10, -4 }, { 162, 10, -2 }, { 312, 10, -2 }, { 18153, 10, -4 }, { 110918, 10, -4 }, { 45815, 10, -4 }, { 43752, 10, -4 }, { 5532, 10, -3 }, { 312, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 66887, 10, -4 }, { 212, 10, -2 }, { 49939, 10, -4 }, { 6895, 10, -3 }, { 62, 10, -2 }, { 362, 10, -2 }, { 125918, 10, -4 }, { 120918, 10, -4 }, { 110918, 10, -4 }, { 120918, 10, -4 }, { 105918, 10, -4 }, { 135918, 10, -4 }, { 39922, 10, -4 }, { 49949, 10, -4 }, { 44626, 10, -4 }, { 61516, 10, -4 }, { 56193, 10, -4 }, { 262, 10, -2 }, { 73084, 10, -4 }, { 67761, 10, -4 }, { 45799, 10, -4 }, { 45324, 10, -4 }, { 5408, 10, -3 }, { 3965, 10, -3 }, { 62753, 10, -4 }, { 68076, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 41569, 10, -4 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 79733, 10, -4 }, { 124018, 10, -4 }, { 107818, 10, -4 }, { 124018, 10, -4 }, { 99718, 10, -4 }, { 147118, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 16, 16, 26, 26, 27, 28 }, aid2 { 16, 18, 17, 21, 19, 21, 17, 18, 29, 30, 1, 17, 19, 27, 29, 28, 30 } } } } } }, 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 { 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 "2021.10.14" }, 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 3 }, { 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 7 }, { 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 '00000371E07BB8000000000000000000000000000001600000002C58 0000000000005801E000001E00000800000C1CE19E063FB8970C1200A80337F77C0082802D3712 A009D821B87CD88A7EFAC0DDB19471886EC723D8D9E69811020C00000000000000000000000000 000000000000000000'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 "7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-di methyl-purine-2,6-dione;nicotinic 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 "7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-di methylpurine-2,6-dione;3-pyridinecarboxylic 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 "7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-di methylpurine-2,6-dione;pyridine-3-carboxylic 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 "7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-di methylpurine-2,6-dione;pyridine-3-carboxylic 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 "7-[3-[2-hydroxyethyl(methyl)amino]-2-oxidanyl-propyl]-1,3- dimethyl-purine-2,6-dione;pyridine-3-carboxylic 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 "7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-di methyl-xanthine;nicotinic 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/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14- 11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3; 1-4H,(H,8,9)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GEPMAHVDJHFBJI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "434.19138257" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H26N6O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "434.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.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 "2021.10.14" }, value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.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 "2021.10.14" }, value fval { 152, 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 "434.19138257" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } } }