PC-Compound ::= { id { id cid 810 }, 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, 97, 98 }, 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, 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, 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, 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, 41, 41, 41, 42, 42, 42, 43, 45, 45, 45, 46, 46, 46, 48, 48, 48, 49, 49, 49, 49, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53 }, aid2 { 50, 54, 6, 9, 10, 13, 8, 11, 14, 16, 11, 12, 17, 18, 31, 32, 29, 30, 61, 33, 72, 73, 39, 75, 38, 78, 82, 44, 47, 54, 32, 34, 35, 35, 36, 34, 43, 40, 43, 40, 76, 77, 44, 45, 79, 47, 48, 85, 30, 31, 55, 32, 56, 33, 57, 58, 59, 60, 36, 62, 40, 38, 39, 41, 42, 44, 63, 64, 65, 69, 70, 71, 66, 67, 68, 74, 46, 80, 81, 47, 83, 84, 50, 86, 87, 51, 52, 53, 88, 89, 90, 54, 91, 92, 93, 94, 95, 96, 97, 98 }, 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, single, double, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 6, top 30, bottom 31, below 55, parity any, type tetrahedral }, tetrahedral { center 30, above 7, top 29, bottom 32, below 56, parity any, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 57, parity any, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 58, parity any, type tetrahedral }, tetrahedral { center 38, above 15, top 37, bottom 44, below 63, 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, 97, 98 }, conformers { { x { { 49334, 10, -4 }, { 181575, 10, -4 }, { 149072, 10, -4 }, { 136221, 10, -4 }, { 159106, 10, -4 }, { 182603, 10, -4 }, { 182566, 10, -4 }, { 152146, 10, -4 }, { 180547, 10, -4 }, { 191522, 10, -4 }, { 145999, 10, -4 }, { 126443, 10, -4 }, { 171628, 10, -4 }, { 139557, 10, -4 }, { 97109, 10, -4 }, { 158588, 10, -4 }, { 138317, 10, -4 }, { 134125, 10, -4 }, { 107444, 10, -4 }, { 81741, 10, -4 }, { 32852, 10, -4 }, { 161863, 10, -4 }, { 161863, 10, -4 }, { 143741, 10, -4 }, { 13508, 10, -3 }, { 143741, 10, -4 }, { 90962, 10, -4 }, { 65259, 10, -4 }, { 174503, 10, -4 }, { 174486, 10, -4 }, { 164998, 10, -4 }, { 16497, 10, -3 }, { 161924, 10, -4 }, { 152401, 10, -4 }, { 167699, 10, -4 }, { 152401, 10, -4 }, { 113591, 10, -4 }, { 103814, 10, -4 }, { 123369, 10, -4 }, { 143741, 10, -4 }, { 115687, 10, -4 }, { 111495, 10, -4 }, { 13508, 10, -3 }, { 10074, 10, -3 }, { 87888, 10, -4 }, { 7811, 10, -3 }, { 75037, 10, -4 }, { 62185, 10, -4 }, { 26704, 10, -4 }, { 52407, 10, -4 }, { 36482, 10, -4 }, { 2363, 10, -3 }, { 2, 10, 0 }, { 39556, 10, -4 }, { 173188, 10, -4 }, { 182066, 10, -4 }, { 156605, 10, -4 }, { 17097, 10, -3 }, { 168065, 10, -4 }, { 162151, 10, -4 }, { 188234, 10, -4 }, { 173899, 10, -4 }, { 106426, 10, -4 }, { 12951, 10, -3 }, { 123596, 10, -4 }, { 105433, 10, -4 }, { 110196, 10, -4 }, { 117558, 10, -4 }, { 12175, 10, -3 }, { 116987, 10, -4 }, { 109625, 10, -4 }, { 185569, 10, -4 }, { 195158, 10, -4 }, { 129711, 10, -4 }, { 138257, 10, -4 }, { 138371, 10, -4 }, { 14911, 10, -3 }, { 91047, 10, -4 }, { 86805, 10, -4 }, { 9403, 10, -3 }, { 88115, 10, -4 }, { 144217, 10, -4 }, { 71969, 10, -4 }, { 77883, 10, -4 }, { 61102, 10, -4 }, { 68326, 10, -4 }, { 62412, 10, -4 }, { 30861, 10, -4 }, { 46266, 10, -4 }, { 5218, 10, -3 }, { 42623, 10, -4 }, { 36709, 10, -4 }, { 2953, 10, -3 }, { 21725, 10, -4 }, { 17731, 10, -4 }, { 154, 10, -2 }, { 15843, 10, -4 }, { 246, 10, -2 } }, y { { 69058, 10, -4 }, { -22745, 10, -4 }, { -14321, 10, -4 }, { -2709, 10, -4 }, { -43529, 10, -4 }, { -32692, 10, -4 }, { -54448, 10, -4 }, { -23837, 10, -4 }, { -12798, 10, -4 }, { -21717, 10, -4 }, { -4806, 10, -4 }, { -613, 10, -4 }, { -23773, 10, -4 }, { -17395, 10, -4 }, { 5675, 10, -4 }, { -11248, 10, -4 }, { 7068, 10, -4 }, { -12487, 10, -4 }, { 3003, 10, -3 }, { 53254, 10, -4 }, { 63734, 10, -4 }, { -61135, 10, -4 }, { -77229, 10, -4 }, { -59182, 10, -4 }, { -74182, 10, -4 }, { -89182, 10, -4 }, { 24706, 10, -4 }, { 4793, 10, -3 }, { -38556, 10, -4 }, { -48556, 10, -4 }, { -35449, 10, -4 }, { -5163, 10, -3 }, { -25933, 10, -4 }, { -64182, 10, -4 }, { -69182, 10, -4 }, { -74182, 10, -4 }, { 10998, 10, -4 }, { 13095, 10, -4 }, { 8902, 10, -4 }, { -79182, 10, -4 }, { 20776, 10, -4 }, { 1221, 10, -4 }, { -64182, 10, -4 }, { 2261, 10, -3 }, { 34222, 10, -4 }, { 36318, 10, -4 }, { 45834, 10, -4 }, { 57446, 10, -4 }, { 82766, 10, -4 }, { 59542, 10, -4 }, { 8067, 10, -3 }, { 92282, 10, -4 }, { 75346, 10, -4 }, { 71154, 10, -4 }, { -30158, 10, -4 }, { -4471, 10, -3 }, { -34105, 10, -4 }, { -5765, 10, -3 }, { -25081, 10, -4 }, { -19738, 10, -4 }, { -51936, 10, -4 }, { -69182, 10, -4 }, { 5006, 10, -4 }, { 9755, 10, -4 }, { 15098, 10, -4 }, { 252, 10, -3 }, { -4842, 10, -4 }, { -79, 10, -4 }, { 19477, 10, -4 }, { 26839, 10, -4 }, { 22076, 10, -4 }, { -9162, 10, -4 }, { -26739, 10, -4 }, { -61082, 10, -4 }, { -23457, 10, -4 }, { -92282, 10, -4 }, { -92282, 10, -4 }, { 6974, 10, -4 }, { 20106, 10, -4 }, { 35075, 10, -4 }, { 40418, 10, -4 }, { 8974, 10, -4 }, { 35466, 10, -4 }, { 30123, 10, -4 }, { 4333, 10, -3 }, { 58299, 10, -4 }, { 63642, 10, -4 }, { 87366, 10, -4 }, { 5869, 10, -3 }, { 53346, 10, -4 }, { 81522, 10, -4 }, { 86866, 10, -4 }, { 94188, 10, -4 }, { 98182, 10, -4 }, { 90376, 10, -4 }, { 79503, 10, -4 }, { 70746, 10, -4 }, { 7119, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 29, 30, 31, 32, 34, 36, 38 }, aid2 { 34, 35, 35, 36, 34, 43, 40, 43, 55, 56, 57, 58, 36, 40, 63 } } } } } }, 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 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 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 0150A168541083581A60C8401E44080F1602F30020F23002090000000000000000000000000000 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-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoox y-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2 -hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate" }, { 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-methylbutanethioic acid S-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]met hoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxob utyl]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-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonoox yoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3 -dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate" }, { 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-[[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonoo xy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dim ethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-methylbutanethioic acid S-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)me thoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-but anoyl]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/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6- 29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19 (36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2 ,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UYVZIWWBJMYRCD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -43, 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 { 851172724, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C26H44N7O17P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 851650546, 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)CC(=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(C)CC(=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 "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 { 851172724, 10, -6 } } }, count { heavy-atom 54, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }