PC-Compounds ::= { { id { id cid 71296893 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 10, 13, 11, 27, 14, 29, 33, 34, 10, 15, 16, 16, 17, 15, 19, 18, 19, 18, 31, 32, 11, 20, 12, 21, 13, 22, 23, 14, 24, 25, 26, 17, 28, 18, 30 }, order { 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, single, single, double, single } }, stereo { tetrahedral { center 10, above 1, top 5, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, 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 }, conformers { { x { { 7549, 10, -3 }, { 5011, 10, -3 }, { 82579, 10, -4 }, { 5369, 10, -4 }, { 62867, 10, -4 }, { 62867, 10, -4 }, { 44745, 10, -4 }, { 36084, 10, -4 }, { 44745, 10, -4 }, { 65974, 10, -4 }, { 6011, 10, -3 }, { 66002, 10, -4 }, { 75507, 10, -4 }, { 83607, 10, -4 }, { 53405, 10, -4 }, { 68703, 10, -4 }, { 53405, 10, -4 }, { 44745, 10, -4 }, { 36084, 10, -4 }, { 7035, 10, -3 }, { 57305, 10, -4 }, { 68533, 10, -4 }, { 60638, 10, -4 }, { 81026, 10, -4 }, { 86316, 10, -4 }, { 8957, 10, -3 }, { 47019, 10, -4 }, { 74903, 10, -4 }, { 87601, 10, -4 }, { 30715, 10, -4 }, { 39375, 10, -4 }, { 50114, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 } }, y { { 43726, 10, -4 }, { 4877, 10, -3 }, { 69537, 10, -4 }, { 34089, 10, -4 }, { 31147, 10, -4 }, { 15053, 10, -4 }, { 331, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 40652, 10, -4 }, { 48753, 10, -4 }, { 56833, 10, -4 }, { 53726, 10, -4 }, { 5959, 10, -3 }, { 281, 10, -2 }, { 231, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 36261, 10, -4 }, { 54282, 10, -4 }, { 62492, 10, -4 }, { 59942, 10, -4 }, { 50902, 10, -4 }, { 54013, 10, -4 }, { 61289, 10, -4 }, { 54145, 10, -4 }, { 231, 10, -2 }, { 73173, 10, -4 }, { 312, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 37189, 10, -4 }, { 37189, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 13, 15, 17 }, aid2 { 15, 16, 16, 17, 15, 19, 18, 19, 5, 2, 14, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 307, 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 8 }, { 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 4 }, { 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 2 }, { 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 '00000371C073B8000000000000000000000000000001624000002C00 0000000000005801F800001E0010080000081CE1970605F0BF4C1600A0010661640080802D1110 A001502028541083580240C8401E44080D0002D30020F030020000000000000000000000000000 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 "2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-o l;hydrate" }, { 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 "2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol;hydrate" }, { 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 "2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydrate" }, { 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 "2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydrate" }, { 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 "2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydrate" }, { 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 "2-adenin-9-yl-5-methylol-tetrahydrofuran-3-ol;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H13N5O3.H2O/c11-8-7-9(13-3-12-8)15(4-14-7)10-6 (17)1-5(2-16)18-10;/h3-6,10,16-17H,1-2H2,(H2,11,12,13);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DGSOIJWNAUUBKY-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 "269.11240398" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H15N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO.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 { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.11240398" } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }