PC-Compound ::= { id { id cid 70680595 }, 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, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111 }, element { p, p, p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 23, 24, 25, 26, 27, 30, 32, 33, 34, 36, 38, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 51, 51, 51, 52, 52, 53, 53, 54, 54, 54, 55, 55, 56, 57, 57, 58, 59, 59, 60, 60, 61, 61, 63, 63, 65, 65, 67, 67, 68, 68, 69, 69, 70, 70 }, aid2 { 10, 15, 19, 21, 11, 12, 20, 22, 14, 24, 25, 28, 18, 29, 30, 31, 29, 35, 36, 37, 35, 38, 39, 40, 48, 50, 53, 56, 55, 58, 47, 51, 59, 49, 92, 54, 60, 52, 93, 57, 94, 61, 100, 101, 62, 106, 107, 64, 66, 108, 71, 72, 73, 109, 111, 110, 50, 62, 63, 56, 64, 65, 58, 66, 67, 62, 71, 98, 64, 72, 102, 66, 73, 104, 48, 49, 74, 59, 75, 50, 76, 77, 52, 53, 78, 56, 79, 61, 80, 55, 57, 81, 60, 82, 83, 58, 84, 85, 86, 87, 88, 89, 90, 91, 68, 95, 69, 96, 70, 97, 71, 99, 72, 103, 73, 105 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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, single, single, single, double, single, single, double, double, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 47, above 10, top 49, bottom 48, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 7, top 47, bottom 59, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 13, top 50, bottom 47, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 7, top 41, bottom 49, below 77, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 11, top 52, bottom 53, below 78, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 16, top 56, bottom 51, below 79, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 8, top 51, bottom 61, below 80, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 14, top 57, bottom 55, below 81, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 9, top 54, bottom 60, below 82, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 8, top 42, bottom 52, below 83, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 17, top 58, bottom 54, below 84, parity counterclockwise, type tetrahedral }, tetrahedral { center 58, above 9, top 43, bottom 57, below 85, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111 }, conformers { { x { { 5978, 10, -3 }, { 76536, 10, -4 }, { 308, 10, -2 }, { 110047, 10, -4 }, { 12587, 10, -3 }, { 139883, 10, -4 }, { 88574, 10, -4 }, { 91436, 10, -4 }, { 62523, 10, -4 }, { 63847, 10, -4 }, { 72468, 10, -4 }, { 80603, 10, -4 }, { 78405, 10, -4 }, { 4031, 10, -3 }, { 55713, 10, -4 }, { 65745, 10, -4 }, { 38036, 10, -4 }, { 104169, 10, -4 }, { 68915, 10, -4 }, { 674, 10, -2 }, { 50644, 10, -4 }, { 85671, 10, -4 }, { 10694, 10, -3 }, { 21289, 10, -4 }, { 3389, 10, -3 }, { 66026, 10, -4 }, { 74853, 10, -4 }, { 27709, 10, -4 }, { 115925, 10, -4 }, { 118137, 10, -4 }, { 101957, 10, -4 }, { 12426, 10, -3 }, { 83346, 10, -4 }, { 64148, 10, -4 }, { 135815, 10, -4 }, { 126915, 10, -4 }, { 124825, 10, -4 }, { 14395, 10, -3 }, { 149018, 10, -4 }, { 130747, 10, -4 }, { 9828, 10, -3 }, { 83346, 10, -4 }, { 57911, 10, -4 }, { 1156, 10, -2 }, { 74686, 10, -4 }, { 69501, 10, -4 }, { 73793, 10, -4 }, { 78793, 10, -4 }, { 80484, 10, -4 }, { 89619, 10, -4 }, { 78346, 10, -4 }, { 75256, 10, -4 }, { 88346, 10, -4 }, { 47742, 10, -4 }, { 57523, 10, -4 }, { 83346, 10, -4 }, { 46696, 10, -4 }, { 55832, 10, -4 }, { 74725, 10, -4 }, { 6159, 10, -3 }, { 94224, 10, -4 }, { 10694, 10, -3 }, { 9828, 10, -3 }, { 74686, 10, -4 }, { 92006, 10, -4 }, { 67422, 10, -4 }, { 5048, 10, -3 }, { 10694, 10, -3 }, { 92006, 10, -4 }, { 52559, 10, -4 }, { 1156, 10, -2 }, { 83346, 10, -4 }, { 62069, 10, -4 }, { 70416, 10, -4 }, { 82694, 10, -4 }, { 74495, 10, -4 }, { 89295, 10, -4 }, { 81161, 10, -4 }, { 70872, 10, -4 }, { 9447, 10, -3 }, { 49346, 10, -4 }, { 63715, 10, -4 }, { 77822, 10, -4 }, { 47021, 10, -4 }, { 51014, 10, -4 }, { 70418, 10, -4 }, { 69585, 10, -4 }, { 6673, 10, -3 }, { 65897, 10, -4 }, { 88652, 10, -4 }, { 95933, 10, -4 }, { 83012, 10, -4 }, { 61138, 10, -4 }, { 38036, 10, -4 }, { 9291, 10, -3 }, { 97376, 10, -4 }, { 44583, 10, -4 }, { 120969, 10, -4 }, { 10694, 10, -3 }, { 69564, 10, -4 }, { 62384, 10, -4 }, { 69317, 10, -4 }, { 97376, 10, -4 }, { 75397, 10, -4 }, { 47951, 10, -4 }, { 2, 10, 0 }, { 39954, 10, -4 }, { 117489, 10, -4 }, { 132579, 10, -4 }, { 149666, 10, -4 }, { 150116, 10, -4 } }, y { { -18119, 10, -4 }, { 27083, 10, -4 }, { -42958, 10, -4 }, { 29174, 10, -4 }, { 22129, 10, -4 }, { 3231, 10, -3 }, { -1357, 10, -4 }, { 5382, 10, -3 }, { -5314, 10, -3 }, { -8983, 10, -4 }, { 36219, 10, -4 }, { 17948, 10, -4 }, { -25151, 10, -4 }, { -39868, 10, -4 }, { -27254, 10, -4 }, { 5691, 10, -3 }, { -61504, 10, -4 }, { 37264, 10, -4 }, { -22186, 10, -4 }, { 23016, 10, -4 }, { -14051, 10, -4 }, { 31151, 10, -4 }, { -1302, 10, -4 }, { -46048, 10, -4 }, { -52468, 10, -4 }, { 69697, 10, -4 }, { -66752, 10, -4 }, { -33447, 10, -4 }, { 21084, 10, -4 }, { 35052, 10, -4 }, { 23296, 10, -4 }, { -31302, 10, -4 }, { 99697, 10, -4 }, { -99697, 10, -4 }, { 23174, 10, -4 }, { 12184, 10, -4 }, { 32074, 10, -4 }, { 41445, 10, -4 }, { 28242, 10, -4 }, { 36377, 10, -4 }, { -16302, 10, -4 }, { 69697, 10, -4 }, { -70353, 10, -4 }, { -16302, 10, -4 }, { 84697, 10, -4 }, { -83225, 10, -4 }, { -7938, 10, -4 }, { 722, 10, -4 }, { -15369, 10, -4 }, { -11302, 10, -4 }, { 44309, 10, -4 }, { 5382, 10, -3 }, { 44309, 10, -4 }, { -46559, 10, -4 }, { -4448, 10, -3 }, { 59697, 10, -4 }, { -56504, 10, -4 }, { -60572, 10, -4 }, { 9858, 10, -4 }, { -35344, 10, -4 }, { 36219, 10, -4 }, { -11302, 10, -4 }, { -26302, 10, -4 }, { 74697, 10, -4 }, { 74697, 10, -4 }, { -73443, 10, -4 }, { -77044, 10, -4 }, { -31302, 10, -4 }, { 84697, 10, -4 }, { -86826, 10, -4 }, { -26302, 10, -4 }, { 89697, 10, -4 }, { -89916, 10, -4 }, { -2738, 10, -4 }, { 5541, 10, -4 }, { -16974, 10, -4 }, { -17494, 10, -4 }, { 38785, 10, -4 }, { 49436, 10, -4 }, { 45279, 10, -4 }, { -4057, 10, -3 }, { -44155, 10, -4 }, { 62512, 10, -4 }, { -62696, 10, -4 }, { -64473, 10, -4 }, { 14318, 10, -4 }, { 6391, 10, -4 }, { -38811, 10, -4 }, { -30884, 10, -4 }, { 33501, 10, -4 }, { 30259, 10, -4 }, { -293, 10, -2 }, { 52761, 10, -4 }, { -67704, 10, -4 }, { -29402, 10, -4 }, { 71597, 10, -4 }, { -75128, 10, -4 }, { -13202, 10, -4 }, { -37502, 10, -4 }, { -28352, 10, -4 }, { 2666, 10, -3 }, { 87797, 10, -4 }, { 87797, 10, -4 }, { -8514, 10, -3 }, { -90974, 10, -4 }, { -52112, 10, -4 }, { -53757, 10, -4 }, { 41218, 10, -4 }, { 9662, 10, -4 }, { 22076, 10, -4 }, { 42093, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 63, 65, 67, 68, 69, 70 }, aid2 { 62, 63, 64, 65, 66, 67, 62, 71, 64, 72, 66, 73, 10, 59, 13, 41, 11, 16, 61, 14, 60, 42, 17, 43, 68, 69, 70, 71, 72, 73 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 261, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 34 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 14 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 22 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07BBE03800000000000000000000000000122448000204080 000000000000000000001E00100820000814E18006010003C00710884021565080800000000200 0800000800408310020080000E40000F17221300C0F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R )-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4- hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-h ydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydr ofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R )-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4- hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-ox olanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosp horyl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R )-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4- hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxola n-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosp horyl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[ [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2 ,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]met hoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphory l]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5 R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl) -4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy- 4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrah ydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C27H38N6O34P6/c34-13-1-4-31(25(40)28-13)22-16(37)19 (63-68(43,44)45)10(60-22)7-57-70(49,50)64-20-11(61-23(17(20)38)32-5-2-14(35)29 -26(32)41)8-58-71(51,52)65-21-12(9-59-72(53,54)67-73(55,56)66-69(46,47)48)62-2 4(18(21)39)33-6-3-15(36)30-27(33)42/h1-6,10-12,16-24,37-39H,7-9H2,(H,49,50)(H, 51,52)(H,53,54)(H,55,56)(H,28,34,40)(H,29,35,41)(H,30,36,42)(H2,43,44,45)(H2,4 6,47,48)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "VPSXUNFYKJNLCS-GDDMVZOWSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1175985462, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C27H38N6O34P6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1176452992, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O) NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(= O)(O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@ @H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H ]5O)N6C=CC(=O)NC6=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 575, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1175985462, 10, -6 } } }, count { heavy-atom 73, atom-chiral 12, atom-chiral-def 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } }