PC-Compounds ::= { { id { id cid 70640620 }, 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, 37 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 12, 14, 11, 19, 13, 28, 15, 33, 12, 16, 17, 17, 18, 16, 21, 20, 21, 20, 34, 35, 21, 36, 37, 12, 13, 22, 23, 14, 24, 15, 25, 26, 27, 18, 29, 20, 30, 31, 32 }, 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, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 25, parity clockwise, 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, 35, 36, 37 }, conformers { { x { { 58055, 10, -4 }, { 81515, 10, -4 }, { 81552, 10, -4 }, { 67577, 10, -4 }, { 60812, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 73435, 10, -4 }, { 63919, 10, -4 }, { 73452, 10, -4 }, { 63947, 10, -4 }, { 60873, 10, -4 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 5135, 10, -3 }, { 90657, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 72454, 10, -4 }, { 57794, 10, -4 }, { 72493, 10, -4 }, { 57825, 10, -4 }, { 57065, 10, -4 }, { 55394, 10, -4 }, { 80915, 10, -4 }, { 72848, 10, -4 }, { 93169, 10, -4 }, { 96326, 10, -4 }, { 88145, 10, -4 }, { 65672, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 8919, 10, -4 }, { -2, 10, -1 }, { 19756, 10, -4 }, { 33934, 10, -4 }, { -8687, 10, -4 }, { -24782, 10, -4 }, { -6734, 10, -4 }, { -21734, 10, -4 }, { -36734, 10, -4 }, { -6734, 10, -4 }, { 3892, 10, -4 }, { 818, 10, -4 }, { 13892, 10, -4 }, { 16999, 10, -4 }, { 26514, 10, -4 }, { -11734, 10, -4 }, { -16734, 10, -4 }, { -21734, 10, -4 }, { 2052, 10, -4 }, { -26734, 10, -4 }, { -11734, 10, -4 }, { -223, 10, -3 }, { -141, 10, -4 }, { 20017, 10, -4 }, { 17979, 10, -4 }, { 31407, 10, -4 }, { 23613, 10, -4 }, { 25923, 10, -4 }, { -16734, 10, -4 }, { -3617, 10, -4 }, { 4564, 10, -4 }, { 772, 10, -3 }, { 39834, 10, -4 }, { -39834, 10, -4 }, { -39834, 10, -4 }, { -9834, 10, -4 }, { -534, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 11, 12, 13, 14, 16, 18 }, aid2 { 16, 17, 17, 18, 16, 21, 20, 21, 2, 5, 3, 15, 18, 20 } } } } } }, 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 { 377, 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 9 }, { 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 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 "2021.05.07" }, value binary '00000371E073B8000000000000000000000000000001624000002C00 0000000000005801F800001E0010080000081CE1970607F0BF4C1600A0010661640080802D1110 A001502028541083580240C8401F44080F0002D30020F030020000000000000000000000000000 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 "(2R,3R,4R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-m ethoxy-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 "(2R,3R,4R)-5-(2,6-diamino-9-purinyl)-2-(hydroxymethyl)-4-m ethoxy-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 "(2R,3R,4R)-5-(2,6-diaminopurin-9-yl)- 2-(hydroxymethyl)-4-methoxyoxolan-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 "(2R,3R,4R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-m ethoxyoxolan-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 "(2R,3R,4R)-5-[2,6-bis(azanyl)purin-9-yl]-2-(hydroxymethyl) -4-methoxy-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 "(2R,3R,4R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-methylol- tetrahydrofuran-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/C11H16N6O4/c1-20-7-6(19)4(2-18)21-10(7)17-3-14-5- 8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-, 10?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLWUWXCKSOIFPS-VTHZCTBJSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.12330301" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H16N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1C(C(OC1N2C=NC3=C(N=C(N=C32)N)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 "CO[C@@H]1[C@@H]([C@H](OC1N2C=NC3=C(N=C(N=C32)N)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 { 155, 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 "296.12330301" } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }