PC-Compound ::= { id { id cid 448690 }, 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 }, element { 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, 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 }, charge { { aid 22, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 13, 14, 16, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 39, 40, 41, 41, 42, 42, 43, 43, 45, 45, 46, 47 }, aid2 { 6, 13, 14, 15, 8, 12, 16, 17, 11, 12, 18, 19, 30, 31, 34, 35, 28, 29, 61, 36, 32, 63, 33, 64, 37, 70, 69, 72, 75, 48, 30, 38, 39, 35, 41, 42, 39, 40, 38, 47, 44, 47, 44, 73, 74, 48, 76, 77, 29, 30, 49, 31, 50, 51, 36, 52, 33, 34, 53, 35, 54, 37, 55, 56, 57, 58, 59, 60, 40, 62, 44, 43, 65, 45, 66, 46, 48, 46, 67, 68, 71 }, order { 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, single, single, single, single, double, single, single, single, single, single, double, 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, single, single, single, double, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 28, above 6, top 30, bottom 29, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 28, bottom 31, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 21, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 36, bottom 29, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 9, top 34, bottom 33, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 10, top 32, bottom 35, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 5, top 37, bottom 32, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 22, bottom 33, below 56, parity clockwise, 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 }, conformers { { x { { 135257, 10, -4 }, { 92622, 10, -4 }, { 7977, 10, -3 }, { 102655, 10, -4 }, { 53089, 10, -4 }, { 126115, 10, -4 }, { 126152, 10, -4 }, { 95695, 10, -4 }, { 50726, 10, -4 }, { 31903, 10, -4 }, { 69992, 10, -4 }, { 89548, 10, -4 }, { 1444, 10, -2 }, { 139309, 10, -4 }, { 131206, 10, -4 }, { 83106, 10, -4 }, { 102137, 10, -4 }, { 81866, 10, -4 }, { 77674, 10, -4 }, { 45783, 10, -4 }, { 105412, 10, -4 }, { 36464, 10, -4 }, { 105412, 10, -4 }, { 8729, 10, -3 }, { 7863, 10, -3 }, { 8729, 10, -3 }, { 2932, 10, -3 }, { 118035, 10, -4 }, { 118052, 10, -4 }, { 108519, 10, -4 }, { 108547, 10, -4 }, { 49698, 10, -4 }, { 41046, 10, -4 }, { 5714, 10, -3 }, { 43142, 10, -4 }, { 105473, 10, -4 }, { 66918, 10, -4 }, { 9595, 10, -3 }, { 111248, 10, -4 }, { 9595, 10, -3 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 32892, 10, -4 }, { 8729, 10, -3 }, { 2, 10, 0 }, { 23107, 10, -4 }, { 7863, 10, -3 }, { 35998, 10, -4 }, { 117054, 10, -4 }, { 123571, 10, -4 }, { 112895, 10, -4 }, { 102425, 10, -4 }, { 55482, 10, -4 }, { 36234, 10, -4 }, { 61051, 10, -4 }, { 45374, 10, -4 }, { 111614, 10, -4 }, { 1057, 10, -2 }, { 7306, 10, -3 }, { 67146, 10, -4 }, { 125515, 10, -4 }, { 117448, 10, -4 }, { 45703, 10, -4 }, { 31245, 10, -4 }, { 45637, 10, -4 }, { 24752, 10, -4 }, { 13933, 10, -4 }, { 18966, 10, -4 }, { 145474, 10, -4 }, { 149409, 10, -4 }, { 7326, 10, -3 }, { 81806, 10, -4 }, { 8192, 10, -3 }, { 92659, 10, -4 }, { 87766, 10, -4 }, { 31246, 10, -4 }, { 23253, 10, -4 } }, y { { -37428, 10, -4 }, { -1353, 10, -4 }, { 10259, 10, -4 }, { -30561, 10, -4 }, { 33109, 10, -4 }, { -4148, 10, -3 }, { -19724, 10, -4 }, { -10869, 10, -4 }, { 7341, 10, -4 }, { 18252, 10, -4 }, { 12355, 10, -4 }, { 8163, 10, -4 }, { -33376, 10, -4 }, { -4657, 10, -3 }, { -28285, 10, -4 }, { -4427, 10, -4 }, { 1721, 10, -4 }, { 20037, 10, -4 }, { 481, 10, -4 }, { 6804, 10, -3 }, { -48166, 10, -4 }, { 39524, 10, -4 }, { -64261, 10, -4 }, { -46214, 10, -4 }, { -61214, 10, -4 }, { -76214, 10, -4 }, { 73421, 10, -4 }, { -35588, 10, -4 }, { -25588, 10, -4 }, { -38661, 10, -4 }, { -22481, 10, -4 }, { 17288, 10, -4 }, { 22303, 10, -4 }, { 23967, 10, -4 }, { 32081, 10, -4 }, { -12965, 10, -4 }, { 21871, 10, -4 }, { -51214, 10, -4 }, { -56214, 10, -4 }, { -61214, 10, -4 }, { 49029, 10, -4 }, { 37462, 10, -4 }, { 56472, 10, -4 }, { -66214, 10, -4 }, { 44905, 10, -4 }, { 5441, 10, -3 }, { -51214, 10, -4 }, { 65978, 10, -4 }, { -4171, 10, -3 }, { -28412, 10, -4 }, { -43053, 10, -4 }, { -215, 10, -2 }, { 15056, 10, -4 }, { 26213, 10, -4 }, { 28778, 10, -4 }, { 37866, 10, -4 }, { -12113, 10, -4 }, { -6769, 10, -4 }, { 22723, 10, -4 }, { 28067, 10, -4 }, { -13557, 10, -4 }, { -56214, 10, -4 }, { 3706, 10, -4 }, { 12087, 10, -4 }, { 50308, 10, -4 }, { 31569, 10, -4 }, { 43626, 10, -4 }, { 59025, 10, -4 }, { -47229, 10, -4 }, { -37029, 10, -4 }, { -48114, 10, -4 }, { -10489, 10, -4 }, { -79314, 10, -4 }, { -79314, 10, -4 }, { 21942, 10, -4 }, { 79314, 10, -4 }, { 72142, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 28, 29, 30, 31, 32, 33, 34, 35, 38, 40, 41, 42, 43, 45 }, aid2 { 38, 39, 41, 42, 39, 40, 38, 47, 44, 47, 6, 7, 21, 36, 9, 10, 37, 22, 40, 44, 43, 45, 46, 46 } } } } } }, charge 1, 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 { 13, 10, 2 } }, { 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 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 13 }, { 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 '00000371E07BBE030000000000000000000000000001624480002C5800 00000000005801FE00001E00100820000C1CE19F063DF0BF4C1710A8433777748082802D3512A0 09D8213874D88B78FAC0DDD19E65886F8002DBC9E6F831020C0000000000000000000000000000 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 "[[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonoo xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofura n-2-yl]methyl 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 "[[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonoo xy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]met hyl 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 "[[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonoo xyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]met hyl 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 "[[(2S,3R,4S,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bi s(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]me thyl 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 "[[(2S,3R,4R,5S)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetra hydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofura n-2-yl]methyl 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/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21 -16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(3 1)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H 7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14+,15-,16+,20+,21-/m 0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XJLXINKUBYWONI-XYHUDQRQSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 744083277, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H29N7O17P3+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 744412946, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3) N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=C[N+](=C1)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O )(O)OC[C@H]3[C@H]([C@H]([C@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N" }, { 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 { 365, 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 { 744083277, 10, -6 } } }, count { heavy-atom 48, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }