PC-Compound ::= { id { id cid 6816 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { s, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 11, 12, 14, 14, 15, 17, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 43, 44, 44, 44, 45, 45, 45, 47, 47, 47, 48, 48 }, aid2 { 48, 84, 6, 11, 12, 13, 8, 10, 15, 16, 9, 10, 17, 19, 30, 31, 28, 29, 55, 32, 38, 66, 67, 37, 69, 70, 76, 42, 46, 31, 33, 34, 34, 36, 33, 43, 41, 43, 42, 44, 71, 41, 72, 73, 46, 47, 79, 29, 30, 49, 31, 50, 32, 51, 52, 53, 54, 36, 56, 37, 38, 39, 40, 41, 42, 57, 58, 59, 61, 62, 63, 60, 64, 65, 68, 45, 74, 75, 46, 77, 78, 48, 80, 81, 82, 83 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, 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 } }, stereo { tetrahedral { center 28, above 6, top 29, bottom 30, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 31, bottom 28, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 5, top 28, bottom 32, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 5, top 21, bottom 29, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 14, top 35, bottom 42, below 57, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 26062, 10, -4 }, { 158304, 10, -4 }, { 125801, 10, -4 }, { 11295, 10, -3 }, { 135835, 10, -4 }, { 159332, 10, -4 }, { 159294, 10, -4 }, { 128875, 10, -4 }, { 103172, 10, -4 }, { 122727, 10, -4 }, { 157276, 10, -4 }, { 168251, 10, -4 }, { 148357, 10, -4 }, { 73838, 10, -4 }, { 116285, 10, -4 }, { 135317, 10, -4 }, { 115046, 10, -4 }, { 84173, 10, -4 }, { 110854, 10, -4 }, { 5847, 10, -3 }, { 138592, 10, -4 }, { 138592, 10, -4 }, { 120469, 10, -4 }, { 111809, 10, -4 }, { 67691, 10, -4 }, { 120469, 10, -4 }, { 41988, 10, -4 }, { 151232, 10, -4 }, { 151214, 10, -4 }, { 141726, 10, -4 }, { 141698, 10, -4 }, { 138653, 10, -4 }, { 12913, 10, -3 }, { 144428, 10, -4 }, { 9032, 10, -3 }, { 12913, 10, -3 }, { 80542, 10, -4 }, { 100098, 10, -4 }, { 92416, 10, -4 }, { 88224, 10, -4 }, { 120469, 10, -4 }, { 77469, 10, -4 }, { 111809, 10, -4 }, { 64617, 10, -4 }, { 54839, 10, -4 }, { 51765, 10, -4 }, { 38914, 10, -4 }, { 29136, 10, -4 }, { 156751, 10, -4 }, { 150234, 10, -4 }, { 135604, 10, -4 }, { 146075, 10, -4 }, { 144794, 10, -4 }, { 13888, 10, -3 }, { 164963, 10, -4 }, { 150628, 10, -4 }, { 82448, 10, -4 }, { 106239, 10, -4 }, { 100325, 10, -4 }, { 82162, 10, -4 }, { 98478, 10, -4 }, { 93716, 10, -4 }, { 86354, 10, -4 }, { 86924, 10, -4 }, { 94286, 10, -4 }, { 162298, 10, -4 }, { 171886, 10, -4 }, { 10644, 10, -3 }, { 67776, 10, -4 }, { 114986, 10, -4 }, { 63534, 10, -4 }, { 1151, 10, -2 }, { 125839, 10, -4 }, { 70758, 10, -4 }, { 64844, 10, -4 }, { 120945, 10, -4 }, { 48698, 10, -4 }, { 54612, 10, -4 }, { 37831, 10, -4 }, { 45055, 10, -4 }, { 39141, 10, -4 }, { 22995, 10, -4 }, { 28909, 10, -4 }, { 2, 10, 0 } }, y { { 8002, 10, -3 }, { -11783, 10, -4 }, { -3359, 10, -4 }, { 8253, 10, -4 }, { -32567, 10, -4 }, { -2173, 10, -3 }, { -43486, 10, -4 }, { -12875, 10, -4 }, { 10349, 10, -4 }, { 6157, 10, -4 }, { -1836, 10, -4 }, { -10755, 10, -4 }, { -12811, 10, -4 }, { 16637, 10, -4 }, { -6433, 10, -4 }, { -286, 10, -4 }, { 18031, 10, -4 }, { 40992, 10, -4 }, { -1525, 10, -4 }, { 64216, 10, -4 }, { -50173, 10, -4 }, { -66267, 10, -4 }, { -4822, 10, -3 }, { -6322, 10, -3 }, { 35669, 10, -4 }, { -7822, 10, -3 }, { 58892, 10, -4 }, { -27594, 10, -4 }, { -37594, 10, -4 }, { -24487, 10, -4 }, { -40667, 10, -4 }, { -14971, 10, -4 }, { -5322, 10, -3 }, { -5822, 10, -3 }, { 21961, 10, -4 }, { -6322, 10, -3 }, { 24057, 10, -4 }, { 19865, 10, -4 }, { 31738, 10, -4 }, { 12183, 10, -4 }, { -6822, 10, -3 }, { 33573, 10, -4 }, { -5322, 10, -3 }, { 45185, 10, -4 }, { 47281, 10, -4 }, { 56796, 10, -4 }, { 68408, 10, -4 }, { 70504, 10, -4 }, { -30418, 10, -4 }, { -43716, 10, -4 }, { -23507, 10, -4 }, { -45059, 10, -4 }, { -14119, 10, -4 }, { -8775, 10, -4 }, { -40974, 10, -4 }, { -5822, 10, -3 }, { 18157, 10, -4 }, { 20717, 10, -4 }, { 26061, 10, -4 }, { 13482, 10, -4 }, { 30439, 10, -4 }, { 37801, 10, -4 }, { 33038, 10, -4 }, { 6121, 10, -4 }, { 10883, 10, -4 }, { 18, 10, -2 }, { -15777, 10, -4 }, { -5012, 10, -3 }, { 17936, 10, -4 }, { -12495, 10, -4 }, { 31068, 10, -4 }, { -8132, 10, -3 }, { -8132, 10, -3 }, { 46037, 10, -4 }, { 5138, 10, -3 }, { 19936, 10, -4 }, { 46428, 10, -4 }, { 41085, 10, -4 }, { 54292, 10, -4 }, { 69261, 10, -4 }, { 74604, 10, -4 }, { 69652, 10, -4 }, { 64309, 10, -4 }, { 8132, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wavy }, aid1 { 21, 21, 22, 22, 23, 23, 24, 24, 28, 29, 30, 31, 33, 36, 37 }, aid2 { 33, 34, 34, 36, 33, 43, 41, 43, 6, 7, 32, 21, 36, 41, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 127, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 21 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 18 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07BBE034000000000000000000000000001624000002C0000 00000000005801F800001E04100820000E1CE5D70687F0BFCC1714A8410771748280802D1110A0 0150A168541083581A40C8401E44080F1602D30020F23002090000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoo xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino] butyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoo xy-2-oxolanyl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxo butyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoo xyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino] butyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphono oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanyleth ylamino)propyl]amino]butyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetra hydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimeth yl-butyl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23- 5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-1 0-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)( H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "RGJOEKWQDUBAIZ-DRCCLKDXSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 767115209, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H36N7O16P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 767534126, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O P(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C= NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 348, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 767115209, 10, -6 } } }, count { heavy-atom 48, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }