PC-Compound ::= { id { id cid 444493 }, 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, 85, 86, 87, 88, 89 }, element { s, p, p, p, o, 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, 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, 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, 10, 12, 14, 14, 15, 17, 18, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 44, 45, 45, 45, 46, 46, 46, 48, 48, 48, 49, 49, 50, 51, 51, 51 }, aid2 { 49, 50, 6, 9, 10, 13, 8, 11, 15, 16, 11, 12, 17, 19, 31, 32, 29, 30, 58, 33, 69, 70, 39, 38, 72, 73, 79, 43, 47, 50, 32, 34, 35, 35, 36, 34, 44, 42, 44, 42, 74, 75, 43, 45, 76, 47, 48, 82, 30, 31, 52, 32, 53, 33, 54, 55, 56, 57, 36, 59, 42, 38, 39, 40, 41, 43, 60, 61, 62, 63, 64, 65, 66, 67, 68, 71, 46, 77, 78, 47, 80, 81, 49, 83, 84, 85, 86, 51, 87, 88, 89 }, 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, 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, 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, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 6, top 30, bottom 31, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 7, top 32, bottom 29, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 14, top 43, bottom 37, below 60, parity counterclockwise, 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, 85, 86, 87, 88, 89 }, conformers { { x { { 36482, 10, -4 }, { 168724, 10, -4 }, { 136221, 10, -4 }, { 123369, 10, -4 }, { 146254, 10, -4 }, { 169752, 10, -4 }, { 169714, 10, -4 }, { 139295, 10, -4 }, { 167696, 10, -4 }, { 178671, 10, -4 }, { 133147, 10, -4 }, { 113591, 10, -4 }, { 158777, 10, -4 }, { 84258, 10, -4 }, { 126705, 10, -4 }, { 145737, 10, -4 }, { 125465, 10, -4 }, { 94593, 10, -4 }, { 121273, 10, -4 }, { 68889, 10, -4 }, { 2, 10, 0 }, { 149012, 10, -4 }, { 149012, 10, -4 }, { 130889, 10, -4 }, { 122229, 10, -4 }, { 130889, 10, -4 }, { 7811, 10, -3 }, { 52407, 10, -4 }, { 161651, 10, -4 }, { 161634, 10, -4 }, { 152146, 10, -4 }, { 152118, 10, -4 }, { 149072, 10, -4 }, { 139549, 10, -4 }, { 154848, 10, -4 }, { 139549, 10, -4 }, { 10074, 10, -3 }, { 90962, 10, -4 }, { 110518, 10, -4 }, { 102836, 10, -4 }, { 98644, 10, -4 }, { 130889, 10, -4 }, { 87888, 10, -4 }, { 122229, 10, -4 }, { 75037, 10, -4 }, { 65259, 10, -4 }, { 62185, 10, -4 }, { 49334, 10, -4 }, { 39556, 10, -4 }, { 26704, 10, -4 }, { 2363, 10, -3 }, { 167171, 10, -4 }, { 167163, 10, -4 }, { 146024, 10, -4 }, { 145993, 10, -4 }, { 155214, 10, -4 }, { 1493, 10, -2 }, { 175382, 10, -4 }, { 161048, 10, -4 }, { 849, 10, -2 }, { 116659, 10, -4 }, { 110745, 10, -4 }, { 108898, 10, -4 }, { 104135, 10, -4 }, { 96774, 10, -4 }, { 92582, 10, -4 }, { 97344, 10, -4 }, { 104706, 10, -4 }, { 172718, 10, -4 }, { 182306, 10, -4 }, { 116859, 10, -4 }, { 78196, 10, -4 }, { 125405, 10, -4 }, { 12552, 10, -3 }, { 136258, 10, -4 }, { 73954, 10, -4 }, { 81178, 10, -4 }, { 75264, 10, -4 }, { 131365, 10, -4 }, { 59118, 10, -4 }, { 65032, 10, -4 }, { 48251, 10, -4 }, { 55475, 10, -4 }, { 49561, 10, -4 }, { 33415, 10, -4 }, { 39329, 10, -4 }, { 2953, 10, -3 }, { 21725, 10, -4 }, { 17731, 10, -4 } }, y { { 74864, 10, -4 }, { -16939, 10, -4 }, { -8515, 10, -4 }, { 3096, 10, -4 }, { -37723, 10, -4 }, { -26886, 10, -4 }, { -48642, 10, -4 }, { -18031, 10, -4 }, { -6992, 10, -4 }, { -15911, 10, -4 }, { 1, 10, -1 }, { 5193, 10, -4 }, { -17967, 10, -4 }, { 11481, 10, -4 }, { -11589, 10, -4 }, { -5442, 10, -4 }, { 12874, 10, -4 }, { 35836, 10, -4 }, { -6681, 10, -4 }, { 5906, 10, -3 }, { 6954, 10, -3 }, { -55329, 10, -4 }, { -71423, 10, -4 }, { -53376, 10, -4 }, { -68376, 10, -4 }, { -83376, 10, -4 }, { 30512, 10, -4 }, { 53736, 10, -4 }, { -3275, 10, -3 }, { -4275, 10, -3 }, { -29643, 10, -4 }, { -45824, 10, -4 }, { -20127, 10, -4 }, { -58376, 10, -4 }, { -63376, 10, -4 }, { -68376, 10, -4 }, { 16804, 10, -4 }, { 189, 10, -2 }, { 14708, 10, -4 }, { 26582, 10, -4 }, { 7027, 10, -4 }, { -73376, 10, -4 }, { 28416, 10, -4 }, { -58376, 10, -4 }, { 40028, 10, -4 }, { 42124, 10, -4 }, { 5164, 10, -3 }, { 63252, 10, -4 }, { 65348, 10, -4 }, { 7696, 10, -3 }, { 86476, 10, -4 }, { -35574, 10, -4 }, { -39945, 10, -4 }, { -28663, 10, -4 }, { -46783, 10, -4 }, { -19275, 10, -4 }, { -13932, 10, -4 }, { -4613, 10, -3 }, { -63376, 10, -4 }, { 202, 10, -2 }, { 15561, 10, -4 }, { 20904, 10, -4 }, { 25283, 10, -4 }, { 32645, 10, -4 }, { 27882, 10, -4 }, { 8326, 10, -4 }, { 964, 10, -4 }, { 5727, 10, -4 }, { -3356, 10, -4 }, { -20933, 10, -4 }, { -55276, 10, -4 }, { 1278, 10, -3 }, { -17651, 10, -4 }, { -86476, 10, -4 }, { -86476, 10, -4 }, { 25912, 10, -4 }, { 40881, 10, -4 }, { 46224, 10, -4 }, { 1478, 10, -3 }, { 41272, 10, -4 }, { 35929, 10, -4 }, { 49136, 10, -4 }, { 64104, 10, -4 }, { 69448, 10, -4 }, { 64496, 10, -4 }, { 59152, 10, -4 }, { 88382, 10, -4 }, { 92376, 10, -4 }, { 8457, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-up }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 29, 30, 31, 32, 34, 36, 38 }, aid2 { 34, 35, 35, 36, 34, 44, 42, 44, 6, 7, 33, 22, 36, 42, 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 { 138, 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 22 }, { 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 9 }, { 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 20 }, { 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 00000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B0 0150A168541083581A40C8401E44080F1602F30020F23002090000000000000000000000000000 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 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hy droxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydro xy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate" }, { 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 "ethanethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphon ooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy- 3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hy droxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphory l]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ox idanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-pho sphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "ethanethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetr ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydro xy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(3 5)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45 -13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3, (H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18 +,22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZSLZBFCDCINBPY-ZSJPKINUSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -56, 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 { 809125774, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H38N7O17P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 809570806, 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(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C (O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)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 { 389, 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 { 809125774, 10, -6 } } }, count { heavy-atom 51, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }