PC-Compounds ::= { { id { id cid 10778138 }, 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 { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 28, 14, 30, 12, 15, 16, 10, 26, 27, 16, 17, 15, 19, 18, 19, 18, 32, 33, 11, 13, 20, 12, 21, 22, 14, 23, 24, 25, 17, 29, 18, 31 }, order { single, 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, double, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 4, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 10, below 23, parity counterclockwise, 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 }, conformers { { x { { 59405, 10, -4 }, { 34026, 10, -4 }, { 76651, 10, -4 }, { 46783, 10, -4 }, { 46844, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49917, 10, -4 }, { 44026, 10, -4 }, { 49889, 10, -4 }, { 59422, 10, -4 }, { 67523, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54309, 10, -4 }, { 4122, 10, -3 }, { 54266, 10, -4 }, { 64942, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 51, 10, -1 }, { 40781, 10, -4 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 81674, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 8252, 10, -4 }, { 13296, 10, -4 }, { 20032, 10, -4 }, { -4327, 10, -4 }, { 30874, 10, -4 }, { -20422, 10, -4 }, { -2375, 10, -4 }, { -17374, 10, -4 }, { -32374, 10, -4 }, { 21358, 10, -4 }, { 13278, 10, -4 }, { 5178, 10, -4 }, { 18252, 10, -4 }, { 24116, 10, -4 }, { -7375, 10, -4 }, { -12374, 10, -4 }, { -17374, 10, -4 }, { -22374, 10, -4 }, { -7375, 10, -4 }, { 25735, 10, -4 }, { 18807, 10, -4 }, { 786, 10, -4 }, { 15427, 10, -4 }, { 2925, 10, -3 }, { 2843, 10, -3 }, { 35474, 10, -4 }, { 32174, 10, -4 }, { 1867, 10, -3 }, { -12374, 10, -4 }, { 23668, 10, -4 }, { -4275, 10, -4 }, { -35474, 10, -4 }, { -35474, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 8, 8, 10, 11, 12, 13, 15, 17 }, aid2 { 15, 16, 16, 17, 15, 19, 18, 19, 5, 2, 4, 14, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 334, 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 '00000371C073B0000000000000000000000000000001624000002C00 0000000000005801F800001E0010080000083CE1970605F0BF4C1600A0010661640080802D1110 A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000 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 "(2S,3S,4R,5R)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymeth yl)tetrahydrofuran-3-ol" }, { 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 "(2S,3S,4R,5R)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymeth yl)-3-oxolanol" }, { 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 "(2S,3S,4R,5R)-4-amino-2-(6-ami nopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol" }, { 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 "(2S,3S,4R,5R)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymeth yl)oxolan-3-ol" }, { 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 "(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-azanyl-5-(hydroxymet hyl)oxolan-3-ol" }, { 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 "(2S,3S,4R,5R)-2-adenin-9-yl-4-amino-5-methylol-tetrahydrof uran-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8( 12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ILDPUOKUEKVHIL-CIXYTLPCSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -13, 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 "266.11273833" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H14N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)N)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)N)O)N" }, { 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 { 145, 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 "266.11273833" } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }