PC-Compounds ::= { { id { id cid 35685 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 12, 14, 18, 36, 9, 11, 15, 11, 13, 16, 10, 14, 17, 10, 11, 12, 14, 19, 10, 12, 18, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 91279, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 86279, 10, -4 }, { 2, 10, 0 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 64443, 10, -4 }, { 60476, 10, -4 }, { 52656, 10, -4 }, { 81648, 10, -4 }, { 79379, 10, -4 }, { 7091, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 97479, 10, -4 } }, y { { 2, 10, 0 }, { -1, 10, 0 }, { -1732, 10, -3 }, { 8047, 10, -4 }, { -0, 10, 0 }, { -1, 10, 0 }, { -8047, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { -866, 10, -3 }, { -5, 10, -1 }, { 17552, 10, -4 }, { 866, 10, -3 }, { -2, 10, 0 }, { -866, 10, -3 }, { 1, 10, 0 }, { -10781, 10, -4 }, { -14766, 10, -4 }, { 15626, 10, -4 }, { 23446, 10, -4 }, { 19479, 10, -4 }, { 556, 10, -3 }, { 1403, 10, -3 }, { 1176, 10, -3 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -654, 10, -3 }, { -2554, 10, -4 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -1732, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 9, 11, 10, 14, 10, 11, 12, 14, 10, 12 } } } } } }, 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 { 391, 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 5 }, { 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 3 }, { 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 '00000371E073B0000000000000000000000000000001600000002C00 00000000000058018000001E00000800000808E1960603B0170C1200A8010770740080802D0710 A0015001A854408258084048201400880807225000600000000000000000000000000000000000 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 "8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-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 "8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-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 "8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-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 "8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-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 "8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-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 "8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-xanthine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16 (4)11(19)15(8)3/h17H,5-6H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZGNRRVAPHPANFI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -7, 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 "267.13313942" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H17N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.28" }, { 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(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C" }, { 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(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C" }, { 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 { 819, 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 "267.13313942" } }, 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 } } }