PC-Compounds ::= { { id { id cid 70213256 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25 }, aid2 { 5, 6, 7, 8, 18, 19, 16, 32, 17, 33, 20, 38, 39, 18, 21, 22, 22, 23, 21, 25, 24, 25, 24, 36, 37, 40, 41, 42, 43, 44, 45, 17, 18, 26, 19, 27, 28, 20, 29, 30, 31, 23, 34, 24, 35 }, order { single, 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, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 16, above 3, top 18, bottom 17, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 19, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 9, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 20, 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, 41, 42, 43, 44, 45 }, conformers { { x { { 100841, 10, -4 }, { 75494, 10, -4 }, { 50115, 10, -4 }, { 62933, 10, -4 }, { 9274, 10, -3 }, { 108941, 10, -4 }, { 106705, 10, -4 }, { 94977, 10, -4 }, { 62872, 10, -4 }, { 62872, 10, -4 }, { 44749, 10, -4 }, { 36089, 10, -4 }, { 44749, 10, -4 }, { 7266, 10, -3 }, { 5369, 10, -4 }, { 60115, 10, -4 }, { 66006, 10, -4 }, { 65978, 10, -4 }, { 75512, 10, -4 }, { 83612, 10, -4 }, { 5341, 10, -3 }, { 68708, 10, -4 }, { 5341, 10, -3 }, { 44749, 10, -4 }, { 36089, 10, -4 }, { 57309, 10, -4 }, { 70398, 10, -4 }, { 70355, 10, -4 }, { 81031, 10, -4 }, { 87088, 10, -4 }, { 7916, 10, -3 }, { 47024, 10, -4 }, { 67089, 10, -4 }, { 74908, 10, -4 }, { 3072, 10, -3 }, { 3938, 10, -3 }, { 50119, 10, -4 }, { 114601, 10, -4 }, { 104173, 10, -4 }, { 7803, 10, -3 }, { 67291, 10, -4 }, { 7266, 10, -3 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 } }, y { { 61371, 10, -4 }, { 43726, 10, -4 }, { 4877, 10, -3 }, { 66349, 10, -4 }, { 55507, 10, -4 }, { 67235, 10, -4 }, { 5327, 10, -3 }, { 69471, 10, -4 }, { 31147, 10, -4 }, { 15053, 10, -4 }, { 331, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 9713, 10, -3 }, { 51665, 10, -4 }, { 48753, 10, -4 }, { 56833, 10, -4 }, { 40652, 10, -4 }, { 53726, 10, -4 }, { 5959, 10, -3 }, { 281, 10, -2 }, { 231, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 54282, 10, -4 }, { 61209, 10, -4 }, { 36261, 10, -4 }, { 50902, 10, -4 }, { 64724, 10, -4 }, { 63905, 10, -4 }, { 54145, 10, -4 }, { 70949, 10, -4 }, { 231, 10, -2 }, { 312, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 64703, 10, -4 }, { 47611, 10, -4 }, { 10023, 10, -3 }, { 10023, 10, -3 }, { 9093, 10, -3 }, { 54765, 10, -4 }, { 54765, 10, -4 }, { 45465, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 12, 12, 16, 17, 18, 19, 21, 23 }, aid2 { 21, 22, 22, 23, 21, 25, 24, 25, 3, 4, 9, 20, 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 { 481, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371E073B8020000000000000000000000000001624000002C00 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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy drofuran-2-yl]methyl dihydrogen phosphate;ammonia" }, { 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola nyl]methyl dihydrogen phosphate;ammonia" }, { 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,3S,4R,5R)-5-(6-aminopurin -9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane" }, { 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2 -yl]methyl dihydrogen phosphate;azane" }, { 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol an-2-yl]methyl dihydrogen phosphate;azane" }, { 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,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran -2-yl]methyl dihydrogen phosphate;ammonia" }, { 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.2H3N/c11-8-5-9(13-2-12-8)15(3-14-5)10 -7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2, 18,19,20);2*1H3/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 "DGXWJGDBZBXMIT-IDIVVRGQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.11618300" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H20N7O7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.28" }, { 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)COP(=O)(O)O)O)O)N.N.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)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)O)O)O)N.N.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 { 188, 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 "381.11618300" } }, 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 3, tautomers -1 } } }