PC-Compound ::= { id { id cid 70486134 }, 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 }, element { 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, 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, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 5, 6, 7, 8, 18, 19, 16, 35, 17, 36, 20, 26, 42, 27, 47, 28, 48, 18, 21, 22, 22, 23, 21, 25, 24, 25, 24, 43, 44, 17, 18, 29, 19, 30, 31, 20, 32, 33, 34, 23, 37, 24, 38, 27, 39, 40, 28, 41, 45, 46 }, order { single, single, single, double, single, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 17, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 19, below 30, parity any, type tetrahedral }, tetrahedral { center 18, above 2, top 11, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 26, bottom 28, below 41, 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 }, conformers { { x { { 84752, 10, -4 }, { 59405, 10, -4 }, { 34026, 10, -4 }, { 46844, 10, -4 }, { 76651, 10, -4 }, { 92852, 10, -4 }, { 90615, 10, -4 }, { 78888, 10, -4 }, { 109053, 10, -4 }, { 127309, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 44026, 10, -4 }, { 49917, 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 }, { 10198, 10, -3 }, { 110081, 10, -4 }, { 119209, 10, -4 }, { 4122, 10, -3 }, { 54309, 10, -4 }, { 54266, 10, -4 }, { 64942, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 30935, 10, -4 }, { 51, 10, -1 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 98504, 10, -4 }, { 106433, 10, -4 }, { 104421, 10, -4 }, { 88084, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 115733, 10, -4 }, { 123662, 10, -4 }, { 114075, 10, -4 }, { 132969, 10, -4 } }, y { { 20072, 10, -4 }, { 2427, 10, -4 }, { 7471, 10, -4 }, { 2505, 10, -3 }, { 14208, 10, -4 }, { 25936, 10, -4 }, { 11972, 10, -4 }, { 28172, 10, -4 }, { 37663, 10, -4 }, { 29497, 10, -4 }, { -10152, 10, -4 }, { -26246, 10, -4 }, { -8199, 10, -4 }, { -23199, 10, -4 }, { -38199, 10, -4 }, { 7454, 10, -4 }, { 15534, 10, -4 }, { -646, 10, -4 }, { 12427, 10, -4 }, { 18291, 10, -4 }, { -13199, 10, -4 }, { -18199, 10, -4 }, { -23199, 10, -4 }, { -28199, 10, -4 }, { -13199, 10, -4 }, { 21852, 10, -4 }, { 27716, 10, -4 }, { 23633, 10, -4 }, { 12983, 10, -4 }, { 1991, 10, -3 }, { -5038, 10, -4 }, { 9603, 10, -4 }, { 23425, 10, -4 }, { 22606, 10, -4 }, { 12846, 10, -4 }, { 2965, 10, -3 }, { -18199, 10, -4 }, { -10099, 10, -4 }, { 16718, 10, -4 }, { 17538, 10, -4 }, { 30248, 10, -4 }, { 6312, 10, -4 }, { -41299, 10, -4 }, { -41299, 10, -4 }, { 18499, 10, -4 }, { 19319, 10, -4 }, { 41299, 10, -4 }, { 26965, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wedge-up, wedge-up, aromatic, aromatic, wavy }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 19, 21, 23, 27 }, aid2 { 21, 22, 22, 23, 21, 25, 24, 25, 3, 4, 11, 20, 23, 24, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 577, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E073BC020000000000000000000000000001624000002C0000 00000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A0 01502028541083580240C8401E44080F0002D30020F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran -2-yl]methyl 2,3-dihydroxypropyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]meth yl 2,3-dihydroxypropyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]meth yl 2,3-dihydroxypropyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] methyl 2,3-bis(oxidanyl)propyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]me thyl glyceryl hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C13H20N5O9P/c14-11-8-12(16-4-15-11)18(5-17-8)13-10( 22)9(21)7(27-13)3-26-28(23,24)25-2-6(20)1-19/h4-7,9-10,13,19-22H,1-3H2,(H,23,2 4)(H2,14,15,16)/t6?,7-,9?,10?,13-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PGWJUWRPLKQSOD-XIQGYNPBSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { -43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 421099864, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C13H20N5O9P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 421299762, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OCC(CO)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2=C(C(=N1)N)N=CN2[C@H]3C(C([C@H](O3)COP(=O)(O)OCC(CO)O) O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 216, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 421099864, 10, -6 } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }