PC-Compounds ::= { { id { id cid 19751222 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 38, 41, 42 }, aid2 { 8, 10, 11, 12, 25, 26, 29, 30, 23, 55, 24, 56, 27, 57, 28, 58, 31, 32, 61, 68, 69, 25, 33, 35, 29, 34, 36, 35, 37, 36, 38, 33, 41, 34, 42, 39, 41, 40, 42, 39, 64, 65, 40, 66, 67, 24, 25, 43, 26, 44, 45, 31, 46, 28, 29, 47, 30, 48, 49, 32, 50, 51, 52, 53, 54, 37, 38, 59, 60, 39, 40, 62, 63 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single } }, stereo { tetrahedral { center 23, above 4, top 24, bottom 25, below 43, parity any, type tetrahedral }, tetrahedral { center 24, above 5, top 23, bottom 26, below 44, parity any, type tetrahedral }, tetrahedral { center 25, above 2, top 13, bottom 23, below 45, parity any, type tetrahedral }, tetrahedral { center 26, above 2, top 24, bottom 31, below 46, parity any, type tetrahedral }, tetrahedral { center 27, above 6, top 28, bottom 29, below 47, parity any, type tetrahedral }, tetrahedral { center 28, above 7, top 27, bottom 30, below 48, parity any, type tetrahedral }, tetrahedral { center 29, above 3, top 14, bottom 27, below 49, parity any, type tetrahedral }, tetrahedral { center 30, above 3, top 28, bottom 32, below 50, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 70121, 10, -4 }, { 44775, 10, -4 }, { 53194, 10, -4 }, { 19395, 10, -4 }, { 32213, 10, -4 }, { 27814, 10, -4 }, { 40632, 10, -4 }, { 62021, 10, -4 }, { 7044, 10, -3 }, { 78221, 10, -4 }, { 75985, 10, -4 }, { 64257, 10, -4 }, { 32152, 10, -4 }, { 40571, 10, -4 }, { 32152, 10, -4 }, { 40571, 10, -4 }, { 1403, 10, -3 }, { 22449, 10, -4 }, { 5369, 10, -4 }, { 13788, 10, -4 }, { 1403, 10, -3 }, { 22449, 10, -4 }, { 29395, 10, -4 }, { 35287, 10, -4 }, { 35259, 10, -4 }, { 44792, 10, -4 }, { 37814, 10, -4 }, { 43706, 10, -4 }, { 43678, 10, -4 }, { 53211, 10, -4 }, { 52892, 10, -4 }, { 61311, 10, -4 }, { 2269, 10, -3 }, { 31109, 10, -4 }, { 37988, 10, -4 }, { 46407, 10, -4 }, { 2269, 10, -3 }, { 31109, 10, -4 }, { 1403, 10, -3 }, { 22449, 10, -4 }, { 5369, 10, -4 }, { 13788, 10, -4 }, { 2659, 10, -3 }, { 39678, 10, -4 }, { 39635, 10, -4 }, { 50311, 10, -4 }, { 35009, 10, -4 }, { 37584, 10, -4 }, { 37552, 10, -4 }, { 5873, 10, -3 }, { 56368, 10, -4 }, { 4844, 10, -3 }, { 64787, 10, -4 }, { 56859, 10, -4 }, { 16304, 10, -4 }, { 3637, 10, -3 }, { 24723, 10, -4 }, { 44789, 10, -4 }, { 44188, 10, -4 }, { 52607, 10, -4 }, { 75462, 10, -4 }, { 0, 10, 0 }, { 8419, 10, -4 }, { 866, 10, -3 }, { 19399, 10, -4 }, { 17079, 10, -4 }, { 27818, 10, -4 }, { 83881, 10, -4 }, { 73453, 10, -4 } }, y { { 61371, 10, -4 }, { 43726, 10, -4 }, { 134655, 10, -4 }, { 4877, 10, -3 }, { 66349, 10, -4 }, { 139699, 10, -4 }, { 157277, 10, -4 }, { 55507, 10, -4 }, { 146435, 10, -4 }, { 67235, 10, -4 }, { 5327, 10, -3 }, { 69471, 10, -4 }, { 31147, 10, -4 }, { 122076, 10, -4 }, { 15053, 10, -4 }, { 105981, 10, -4 }, { 331, 10, -2 }, { 124028, 10, -4 }, { 181, 10, -2 }, { 109028, 10, -4 }, { 31, 10, -2 }, { 94029, 10, -4 }, { 48753, 10, -4 }, { 56833, 10, -4 }, { 40652, 10, -4 }, { 53726, 10, -4 }, { 139681, 10, -4 }, { 147761, 10, -4 }, { 131581, 10, -4 }, { 144655, 10, -4 }, { 5959, 10, -3 }, { 150519, 10, -4 }, { 281, 10, -2 }, { 119028, 10, -4 }, { 231, 10, -2 }, { 114028, 10, -4 }, { 181, 10, -2 }, { 109028, 10, -4 }, { 131, 10, -2 }, { 104028, 10, -4 }, { 281, 10, -2 }, { 119028, 10, -4 }, { 54282, 10, -4 }, { 61209, 10, -4 }, { 36261, 10, -4 }, { 50902, 10, -4 }, { 14521, 10, -3 }, { 148742, 10, -4 }, { 130622, 10, -4 }, { 14183, 10, -3 }, { 64724, 10, -4 }, { 63905, 10, -4 }, { 155653, 10, -4 }, { 154833, 10, -4 }, { 54145, 10, -4 }, { 70949, 10, -4 }, { 145073, 10, -4 }, { 161878, 10, -4 }, { 231, 10, -2 }, { 114028, 10, -4 }, { 150071, 10, -4 }, { 312, 10, -2 }, { 122128, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 90928, 10, -4 }, { 90928, 10, -4 }, { 64703, 10, -4 }, { 47611, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 24, 25, 26, 27, 28, 29, 30, 33, 34, 37, 38 }, aid2 { 33, 35, 34, 36, 35, 37, 36, 38, 33, 41, 34, 42, 39, 41, 40, 42, 4, 5, 13, 31, 6, 7, 14, 32, 37, 38, 39, 40 } } } } } }, 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 { 816, 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 19 }, { 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 9 }, { 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 6 }, { 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 '00000371E07BFC02000000000000000000000000000162C489002C58 0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" }, { 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" }, { 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" }, { 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" }, { 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 "[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" }, { 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 "(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl dihydrogen phosphate;2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14N5O7P.C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-1 4-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18 )6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);2-4,6-7,1 0,16-18H,1H2,(H2,11,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "POAWSERMDAWXQU-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 "614.15983871" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N10O11P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "614.5" }, { 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)O)O)N.C1=NC(=C2C(=N1)N (C=N2)C3C(C(C(O3)COP(=O)(O)O)O)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)C3C(C(C(O3)CO)O)O)N.C1=NC(=C2C(=N1)N (C=N2)C3C(C(C(O3)COP(=O)(O)O)O)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 { 326, 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 "614.15983871" } }, count { heavy-atom 42, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }