PC-Compounds ::= { { id { id cid 666 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 6, 8, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 3, 4, 5, 7, 4, 8, 9, 10, 19, 31, 21, 32, 33, 16, 18, 25, 17, 20, 18, 22, 28, 21, 22, 22, 29, 30, 17, 23, 24, 19, 20, 26, 27, 21 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 31, 32, 33 }, conformers { { x { { 95312, 10, -4 }, { 112632, 10, -4 }, { 86671, 10, -4 }, { 103952, 10, -4 }, { 100345, 10, -4 }, { 4269, 10, -3 }, { 90278, 10, -4 }, { 121311, 10, -4 }, { 117598, 10, -4 }, { 107665, 10, -4 }, { 6029, 10, -3 }, { 6029, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 6935, 10, -3 }, { 6935, 10, -3 }, { 5135, 10, -3 }, { 77991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 71441, 10, -4 }, { 75459, 10, -4 }, { 60218, 10, -4 }, { 81958, 10, -4 }, { 73988, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 97266, 10, -4 }, { 126669, 10, -4 }, { 114478, 10, -4 } }, y { { 6375, 10, -4 }, { 6442, 10, -4 }, { 1342, 10, -4 }, { 11409, 10, -4 }, { -2265, 10, -4 }, { 16067, 10, -4 }, { 15016, 10, -4 }, { 1476, 10, -4 }, { 15122, 10, -4 }, { -2237, 10, -4 }, { -14279, 10, -4 }, { 6414, 10, -4 }, { -13933, 10, -4 }, { 1067, 10, -4 }, { -13933, 10, -4 }, { -9141, 10, -4 }, { 1275, 10, -4 }, { -8933, 10, -4 }, { 6309, 10, -4 }, { 1067, 10, -4 }, { 6067, 10, -4 }, { -8933, 10, -4 }, { -14978, 10, -4 }, { -808, 10, -3 }, { -20479, 10, -4 }, { 11074, 10, -4 }, { 11043, 10, -4 }, { -20133, 10, -4 }, { -10833, 10, -4 }, { -20133, 10, -4 }, { -7647, 10, -4 }, { 4596, 10, -4 }, { 20479, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 18, 20 }, aid2 { 18, 22, 21, 22, 20, 21 } } } } } }, charge 0, 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 { 693, 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 10 }, { 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 6 }, { 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 5 }, { 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 '00000371C063BC030000000000000000000000000000000000002040 00000000000000800000001E00100820000808E18006010002C00110A841057074848000010000 000100809800408040000000000400000A00020000400000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate" }, { 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 "(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)met hyl phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-amino-4-keto-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19 -22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FCQGJGLSOWZZON-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -42, 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 "355.00828632" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H11N5O8P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.14" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)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 { 205, 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 "355.00828632" } }, count { heavy-atom 22, 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 } } }