PC-Compounds ::= { { id { id cid 621 }, 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 { p, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22 }, aid2 { 4, 5, 6, 7, 14, 15, 13, 30, 17, 35, 36, 14, 18, 19, 19, 20, 18, 22, 21, 22, 21, 33, 34, 15, 16, 23, 16, 24, 17, 25, 26, 27, 28, 29, 20, 31, 21, 32 }, order { single, single, single, double, 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 13, above 3, top 15, bottom 16, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 16, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 25, 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, 35, 36 }, conformers { { x { { 84752, 10, -4 }, { 59405, 10, -4 }, { 46844, 10, -4 }, { 76651, 10, -4 }, { 92852, 10, -4 }, { 90615, 10, -4 }, { 78888, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49917, 10, -4 }, { 49889, 10, -4 }, { 59422, 10, -4 }, { 44026, 10, -4 }, { 67523, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54309, 10, -4 }, { 54266, 10, -4 }, { 64942, 10, -4 }, { 39425, 10, -4 }, { 39411, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 40781, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 98512, 10, -4 }, { 88084, 10, -4 } }, y { { 26635, 10, -4 }, { 8991, 10, -4 }, { 31613, 10, -4 }, { 20771, 10, -4 }, { 32499, 10, -4 }, { 18535, 10, -4 }, { 34736, 10, -4 }, { -3588, 10, -4 }, { -19683, 10, -4 }, { -1636, 10, -4 }, { -16636, 10, -4 }, { -31636, 10, -4 }, { 22097, 10, -4 }, { 5917, 10, -4 }, { 18991, 10, -4 }, { 14017, 10, -4 }, { 24854, 10, -4 }, { -6636, 10, -4 }, { -11636, 10, -4 }, { -16636, 10, -4 }, { -21636, 10, -4 }, { -6636, 10, -4 }, { 26474, 10, -4 }, { 1525, 10, -4 }, { 16166, 10, -4 }, { 18174, 10, -4 }, { 9877, 10, -4 }, { 29989, 10, -4 }, { 29169, 10, -4 }, { 32913, 10, -4 }, { -11636, 10, -4 }, { -3536, 10, -4 }, { -34736, 10, -4 }, { -34736, 10, -4 }, { 29968, 10, -4 }, { 12875, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 15, 18, 20 }, aid2 { 18, 19, 19, 20, 18, 22, 21, 22, 3, 8, 17, 20, 21 } } } } } }, 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 { 452, 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 10 }, { 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 4 }, { 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 4 }, { 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 '00000371C073B8020000000000000000000000000001624000002C00 0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000 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 "[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]meth yl dihydrogen phosphate" }, { 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 "[5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate" }, { 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 "[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate" }, { 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 "[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate" }, { 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 "[5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate" }, { 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 "(5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5( 16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KHWCHTKSEGGWEX-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 "331.06817018" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H14N5O6P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 166, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.06817018" } }, count { heavy-atom 22, 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 1, tautomers -1 } } }