PC-Compounds ::= { { id { id cid 1922 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 11, 8, 11, 13, 10, 11, 14, 7, 9, 20, 8, 9, 8, 10, 12, 15, 16, 21, 22, 23, 24, 25, 26, 17, 27, 18, 28, 19, 29, 19, 30, 31 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 31 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 57369, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 97479, 10, -4 } }, y { { 2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 8047, 10, -4 }, { -8047, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -0, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -0, 10, 0 }, { 1394, 10, -3 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { -0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 12, 12, 15, 16, 17, 18 }, aid2 { 8, 11, 10, 11, 7, 9, 8, 9, 8, 10, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 394, 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 3 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371C073B0000000000000000000000000000001600000003C40 0000000000005801C000001E00100000000C08819F0433B097C99000A8032772740082802DA710 A0099921A854D88868AAC0D931942088688722C888671080000E00000000000000000000000000 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 "1,3-dimethyl-8-phenyl-7H-purine-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 "2021.10.14" }, value sval "1,3-dimethyl-8-phenyl-7H-purine-2,6-dione" }, { 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 "1,3-dimethyl-8-phenyl-7H-purine-2,6-dione" }, { 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 "1,3-dimethyl-8-phenyl-7H-purine-2,6-dione" }, { 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 "1,3-dimethyl-8-phenyl-7H-purine-2,6-dione" }, { 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 "1,3-dimethyl-8-phenyl-7H-purine-2,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(1 5-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PJFMAVHETLRJHJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "256.09602564" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H12N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.26" }, { 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)NC(=N2)C3=CC=CC=C3" }, { 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)NC(=N2)C3=CC=CC=C3" }, { 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 { 693, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.09602564" } }, count { heavy-atom 19, 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 } } }