PC-Compounds ::= { { id { id cid 49801965 }, 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, na, 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, h }, charge { { aid 2, value 1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 6, 6, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 25 }, aid2 { 4, 5, 7, 8, 7, 17, 19, 16, 20, 18, 32, 37, 38, 39, 40, 19, 21, 22, 22, 23, 21, 25, 24, 25, 24, 35, 36, 17, 18, 26, 20, 27, 19, 28, 29, 30, 31, 23, 33, 24, 34 }, order { single, single, single, double, ionic, single, 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 16, above 4, top 18, bottom 17, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 16, bottom 20, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 19, bottom 16, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 11, bottom 18, below 29, 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, 38, 39, 40 }, conformers { { x { { 15, 10, -1 }, { 0, 10, 0 }, { 41783, 10, -4 }, { 2366, 10, -3 }, { 15, 10, -1 }, { 44889, 10, -4 }, { 5, 10, -1 }, { 1, 10, 0 }, { 47261, 10, -4 }, { 47261, 10, -4 }, { 57619, 10, -4 }, { 72917, 10, -4 }, { 61393, 10, -4 }, { 78341, 10, -4 }, { 89908, 10, -4 }, { 3232, 10, -3 }, { 3232, 10, -3 }, { 41783, 10, -4 }, { 47619, 10, -4 }, { 2366, 10, -3 }, { 63455, 10, -4 }, { 63455, 10, -4 }, { 7296, 10, -3 }, { 80403, 10, -4 }, { 68836, 10, -4 }, { 3322, 10, -3 }, { 3322, 10, -3 }, { 47908, 10, -4 }, { 50436, 10, -4 }, { 19675, 10, -4 }, { 27646, 10, -4 }, { 40749, 10, -4 }, { 61529, 10, -4 }, { 67557, 10, -4 }, { 94523, 10, -4 }, { 91187, 10, -4 }, { 52631, 10, -4 }, { 41892, 10, -4 }, { 52631, 10, -4 }, { 41892, 10, -4 } }, y { { 1975, 10, -3 }, { 11089, 10, -4 }, { 6702, 10, -4 }, { 2475, 10, -3 }, { 9749, 10, -4 }, { 32302, 10, -4 }, { 1975, 10, -3 }, { 2841, 10, -3 }, { 65289, 10, -4 }, { 90242, 10, -4 }, { 1475, 10, -3 }, { 9749, 10, -4 }, { 32582, 10, -4 }, { 36154, 10, -4 }, { 23262, 10, -4 }, { 1975, 10, -3 }, { 9749, 10, -4 }, { 22797, 10, -4 }, { 1475, 10, -3 }, { 4749, 10, -4 }, { 22797, 10, -4 }, { 6702, 10, -4 }, { 1969, 10, -3 }, { 26369, 10, -4 }, { 3926, 10, -3 }, { 28202, 10, -4 }, { 1297, 10, -4 }, { 23759, 10, -4 }, { 9226, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 36917, 10, -4 }, { 809, 10, -4 }, { 45327, 10, -4 }, { 27403, 10, -4 }, { 17195, 10, -4 }, { 68389, 10, -4 }, { 68389, 10, -4 }, { 93342, 10, -4 }, { 93342, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 19, 21, 23 }, aid2 { 21, 22, 22, 23, 21, 25, 24, 25, 26, 27, 6, 11, 23, 24 } } } } } }, 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 { 504, 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 12 }, { 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 1 }, { 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 '00000371C073BC220000000000000000000000000001624000002C48 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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo -4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;dihydrate" }, { 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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo -4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;dihydrate" }, { 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 "sodium;(4aR,6R,7R,7a S)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro- 4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;dihydrate" }, { 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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo -4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;dihydrate" }, { 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 "sodium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanidyl- 2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol ;dihydrate" }, { 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 "sodium;(4aR,6R,7R,7aS)-6-adenin-9-yl-2-keto-2-oxido-4a,6,7 ,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;dihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H12N5O6P.Na.2H2O/c11-8-5-9(13-2-12-8)15(3-14-5 )10-6(16)7-4(20-10)1-19-22(17,18)21-7;;;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,1 2,13);;2*1H2/q;+1;;/p-1/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 "TYJYXPLDLMHETO-MSQVLRTGSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.05559373" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H15N5NaO8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-].O.O.[Na +]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(= O)(O1)[O-].O.O.[Na+]" }, { 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 { 16, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.05559373" } }, count { heavy-atom 25, 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 4, tautomers -1 } } }