PC-Compounds ::= { { id { id cid 18671255 }, 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 }, element { p, p, o, o, o, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26 }, aid2 { 4, 7, 8, 9, 6, 10, 11, 19, 20, 17, 18, 33, 21, 36, 37, 40, 19, 22, 23, 23, 24, 22, 26, 25, 26, 25, 38, 39, 18, 20, 27, 19, 28, 29, 21, 30, 31, 32, 24, 34, 25, 35 }, order { single, single, single, double, single, single, double, 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 17, above 4, top 18, bottom 20, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 19, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 17, bottom 21, below 30, 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 }, conformers { { x { { 53548, 10, -4 }, { 84752, 10, -4 }, { 59405, 10, -4 }, { 46844, 10, -4 }, { 34026, 10, -4 }, { 76651, 10, -4 }, { 60252, 10, -4 }, { 46128, 10, -4 }, { 60968, 10, -4 }, { 9388, 10, -3 }, { 83724, 10, -4 }, { 46783, 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 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 58346, 10, -4 }, { 40228, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 98902, 10, -4 } }, y { { 30224, 10, -4 }, { 17827, 10, -4 }, { 182, 10, -4 }, { 22805, 10, -4 }, { 5226, 10, -4 }, { 11963, 10, -4 }, { 37644, 10, -4 }, { 36929, 10, -4 }, { 2352, 10, -3 }, { 13743, 10, -4 }, { 27774, 10, -4 }, { -12397, 10, -4 }, { -28492, 10, -4 }, { -10444, 10, -4 }, { -25444, 10, -4 }, { -40444, 10, -4 }, { 13289, 10, -4 }, { 5209, 10, -4 }, { -2892, 10, -4 }, { 10182, 10, -4 }, { 16046, 10, -4 }, { -15444, 10, -4 }, { -20444, 10, -4 }, { -25444, 10, -4 }, { -30444, 10, -4 }, { -15444, 10, -4 }, { 17665, 10, -4 }, { 10738, 10, -4 }, { -7283, 10, -4 }, { 7358, 10, -4 }, { 2118, 10, -3 }, { 2036, 10, -3 }, { 10601, 10, -4 }, { -20444, 10, -4 }, { -12344, 10, -4 }, { 43544, 10, -4 }, { 35023, 10, -4 }, { -43544, 10, -4 }, { -43544, 10, -4 }, { 17379, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 22, 24 }, aid2 { 22, 23, 23, 24, 22, 26, 25, 26, 4, 5, 12, 21, 24, 25 } } } } } }, charge 1, 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 { 581, 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 13 }, { 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 5 }, { 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 '00000371C073BC030000000000000000000000000001624000002C00 0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 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)-4-hydroxy-3-phosphonooxy-tetrahydro furan-2-yl]methoxy-hydroxy-oxo-phosphonium" }, { 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)-4-hydroxy-3-phosphonooxy-2-oxolanyl ]methoxy-hydroxy-oxophosphonium" }, { 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)-4-hydroxy-3-phosphonooxyoxolan-2-yl ]methoxy-hydroxy-oxophosphanium" }, { 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)-4-hydroxy-3-phosphonooxyoxolan-2-yl ]methoxy-hydroxy-oxophosphanium" }, { 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)-4-oxidanyl-3-phosphonooxy-oxolan-2- yl]methoxy-oxidanyl-oxidanylidene-phosphanium" }, { 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-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2- yl)methoxy-hydroxy-keto-phosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H13N5O9P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(1 6)7(24-26(19,20)21)4(23-10)1-22-25(17)18/h2-4,6-7,10,16H,1H2,(H4-,11,12,13,17, 18,19,20,21)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ROMFNWIACIZUBW-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -26, 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 "410.02667604" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H14N5O9P2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.19" }, { 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[P+](=O)O)OP(=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[P+](=O)O)OP(=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 { 212, 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 "410.02667604" } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }