PC-Compound ::= { id { id cid 440205 }, 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, 90, 91, 92, 93, 94, 95, 96 }, element { s, p, p, p, o, 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, 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, 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, 15, 15, 17, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 37, 38, 38, 38, 38, 39, 39, 40, 40, 42, 42, 42, 43, 43, 43, 44, 46, 46, 46, 47, 47, 47, 49, 49, 49, 50, 50, 51, 51, 51, 51, 53, 53, 54, 54, 54 }, aid2 { 50, 52, 6, 9, 10, 13, 8, 11, 14, 16, 11, 12, 17, 18, 32, 33, 30, 31, 61, 34, 72, 73, 40, 75, 39, 78, 82, 45, 48, 52, 53, 96, 33, 35, 36, 36, 37, 35, 44, 41, 44, 41, 76, 77, 45, 46, 79, 48, 49, 85, 31, 32, 55, 33, 56, 34, 57, 58, 59, 60, 37, 62, 41, 39, 40, 42, 43, 45, 63, 64, 65, 66, 67, 68, 69, 70, 71, 74, 47, 80, 81, 48, 83, 84, 50, 86, 87, 88, 89, 52, 53, 54, 90, 91, 92, 93, 94, 95 }, 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, 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, single, single, single, single, single } }, stereo { tetrahedral { center 30, above 6, top 31, bottom 32, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 7, top 33, bottom 30, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 30, bottom 34, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 23, bottom 31, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 15, top 38, bottom 45, below 63, parity any, type tetrahedral }, tetrahedral { center 51, above 52, top 53, bottom 54, below 90, 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, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, conformers { { x { { 51765, 10, -4 }, { 184007, 10, -4 }, { 151504, 10, -4 }, { 138653, 10, -4 }, { 161538, 10, -4 }, { 185035, 10, -4 }, { 184997, 10, -4 }, { 154578, 10, -4 }, { 182979, 10, -4 }, { 193954, 10, -4 }, { 148431, 10, -4 }, { 128875, 10, -4 }, { 17406, 10, -3 }, { 141988, 10, -4 }, { 99541, 10, -4 }, { 16102, 10, -3 }, { 140749, 10, -4 }, { 136557, 10, -4 }, { 109876, 10, -4 }, { 84173, 10, -4 }, { 35283, 10, -4 }, { 26062, 10, -4 }, { 164295, 10, -4 }, { 164295, 10, -4 }, { 146172, 10, -4 }, { 137512, 10, -4 }, { 146172, 10, -4 }, { 93394, 10, -4 }, { 67691, 10, -4 }, { 176935, 10, -4 }, { 176917, 10, -4 }, { 16743, 10, -3 }, { 167402, 10, -4 }, { 164356, 10, -4 }, { 154833, 10, -4 }, { 170131, 10, -4 }, { 154833, 10, -4 }, { 116023, 10, -4 }, { 106245, 10, -4 }, { 125801, 10, -4 }, { 146172, 10, -4 }, { 118119, 10, -4 }, { 113927, 10, -4 }, { 137512, 10, -4 }, { 103172, 10, -4 }, { 9032, 10, -3 }, { 80542, 10, -4 }, { 77469, 10, -4 }, { 64617, 10, -4 }, { 54839, 10, -4 }, { 38914, 10, -4 }, { 41988, 10, -4 }, { 29136, 10, -4 }, { 45618, 10, -4 }, { 175975, 10, -4 }, { 182447, 10, -4 }, { 161308, 10, -4 }, { 171778, 10, -4 }, { 170497, 10, -4 }, { 164583, 10, -4 }, { 190666, 10, -4 }, { 176331, 10, -4 }, { 108151, 10, -4 }, { 131942, 10, -4 }, { 126028, 10, -4 }, { 124182, 10, -4 }, { 119419, 10, -4 }, { 112057, 10, -4 }, { 107865, 10, -4 }, { 112628, 10, -4 }, { 11999, 10, -3 }, { 188001, 10, -4 }, { 19759, 10, -3 }, { 132143, 10, -4 }, { 140689, 10, -4 }, { 140803, 10, -4 }, { 151542, 10, -4 }, { 93479, 10, -4 }, { 89237, 10, -4 }, { 96461, 10, -4 }, { 90547, 10, -4 }, { 146649, 10, -4 }, { 74401, 10, -4 }, { 80315, 10, -4 }, { 63534, 10, -4 }, { 70758, 10, -4 }, { 64844, 10, -4 }, { 48698, 10, -4 }, { 54612, 10, -4 }, { 44976, 10, -4 }, { 22995, 10, -4 }, { 28909, 10, -4 }, { 50218, 10, -4 }, { 49775, 10, -4 }, { 41018, 10, -4 }, { 2, 10, 0 } }, y { { 68408, 10, -4 }, { -23395, 10, -4 }, { -14971, 10, -4 }, { -3359, 10, -4 }, { -44179, 10, -4 }, { -33342, 10, -4 }, { -55098, 10, -4 }, { -24487, 10, -4 }, { -13448, 10, -4 }, { -22367, 10, -4 }, { -5455, 10, -4 }, { -1263, 10, -4 }, { -24423, 10, -4 }, { -18045, 10, -4 }, { 5025, 10, -4 }, { -11898, 10, -4 }, { 6419, 10, -4 }, { -13137, 10, -4 }, { 2938, 10, -3 }, { 52604, 10, -4 }, { 63085, 10, -4 }, { 91632, 10, -4 }, { -61784, 10, -4 }, { -77879, 10, -4 }, { -59832, 10, -4 }, { -74832, 10, -4 }, { -89832, 10, -4 }, { 24057, 10, -4 }, { 47281, 10, -4 }, { -39206, 10, -4 }, { -49206, 10, -4 }, { -36099, 10, -4 }, { -52279, 10, -4 }, { -26583, 10, -4 }, { -64832, 10, -4 }, { -69832, 10, -4 }, { -74832, 10, -4 }, { 10349, 10, -4 }, { 12445, 10, -4 }, { 8253, 10, -4 }, { -79832, 10, -4 }, { 20127, 10, -4 }, { 571, 10, -4 }, { -64832, 10, -4 }, { 21961, 10, -4 }, { 33573, 10, -4 }, { 35669, 10, -4 }, { 45185, 10, -4 }, { 56796, 10, -4 }, { 58892, 10, -4 }, { 8002, 10, -3 }, { 70504, 10, -4 }, { 82116, 10, -4 }, { 8744, 10, -3 }, { -3308, 10, -3 }, { -464, 10, -2 }, { -35118, 10, -4 }, { -56671, 10, -4 }, { -25731, 10, -4 }, { -20387, 10, -4 }, { -52585, 10, -4 }, { -69832, 10, -4 }, { 6545, 10, -4 }, { 9105, 10, -4 }, { 14448, 10, -4 }, { 18827, 10, -4 }, { 26189, 10, -4 }, { 21426, 10, -4 }, { 187, 10, -3 }, { -5491, 10, -4 }, { -729, 10, -4 }, { -9812, 10, -4 }, { -27389, 10, -4 }, { -61732, 10, -4 }, { -24107, 10, -4 }, { -92932, 10, -4 }, { -92932, 10, -4 }, { 6324, 10, -4 }, { 19456, 10, -4 }, { 34425, 10, -4 }, { 39768, 10, -4 }, { 8324, 10, -4 }, { 34816, 10, -4 }, { 29473, 10, -4 }, { 4268, 10, -3 }, { 57649, 10, -4 }, { 62992, 10, -4 }, { 5804, 10, -3 }, { 52697, 10, -4 }, { 78721, 10, -4 }, { 81264, 10, -4 }, { 75921, 10, -4 }, { 83284, 10, -4 }, { 9204, 10, -3 }, { 91597, 10, -4 }, { 92932, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wavy, wavy }, aid1 { 23, 23, 24, 24, 25, 25, 26, 26, 30, 31, 32, 33, 35, 37, 39, 51 }, aid2 { 35, 36, 36, 37, 35, 44, 41, 44, 6, 7, 34, 23, 37, 41, 15, 54 } } } } } }, 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 { 145, 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 23 }, { 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 22 }, { 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 00000000005801F800001E04100820000F1CE5D70687F0BFCC1718A8410771748280802D1110B0 0150A168541083581E60C8401E44080F3602F30020F23002090000000000000000000000000000 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-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy -3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-ph osphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2-methyl-propanethioate" }, { 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 "3-hydroxy-2-methylpropanethioic acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy- 2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-d imethyl-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-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy -3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy -2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2-methylpropanethioate" }, { 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-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidany l-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphor yl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-methyl-3-oxidanyl-propanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-hydroxy-2-methyl-propanethioic acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydr ofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-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/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5 -28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17 (35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-1 0H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?, 14-,17-,18-,19?,23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WWEOGFZEFHPUAM-VRQRJWBYSA-N" }, { urn { label "Log P", name "XLogP3-AA", 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 { 853151988, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H42N7O18P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 853623366, 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(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1 C(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(CO)C(=O)SCCNC(=O)CCNC(=O)C(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 { 409, 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 { 853151988, 10, -6 } } }, count { heavy-atom 54, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }