PC-Compound ::= { id { id cid 22303630 }, 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 { p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 48, 48, 49, 49, 50, 50 }, aid2 { 5, 6, 7, 14, 27, 38, 28, 37, 29, 36, 39, 40, 41, 30, 72, 31, 73, 32, 74, 33, 77, 34, 76, 35, 75, 45, 46, 47, 36, 42, 45, 37, 43, 46, 38, 44, 47, 45, 51, 46, 52, 47, 53, 52, 86, 87, 53, 88, 89, 51, 84, 85, 32, 39, 56, 31, 41, 55, 30, 40, 54, 35, 57, 34, 58, 33, 59, 38, 62, 37, 61, 36, 60, 63, 64, 65, 66, 67, 70, 71, 68, 69, 48, 78, 49, 79, 50, 80, 51, 81, 52, 82, 53, 83 }, order { 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, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 2, top 32, bottom 39, below 56, parity any, type tetrahedral }, tetrahedral { center 28, above 3, top 31, bottom 41, below 55, parity any, type tetrahedral }, tetrahedral { center 29, above 4, top 30, bottom 40, below 54, parity any, type tetrahedral }, tetrahedral { center 30, above 8, top 29, bottom 35, below 57, parity any, type tetrahedral }, tetrahedral { center 31, above 9, top 28, bottom 34, below 58, parity any, type tetrahedral }, tetrahedral { center 32, above 10, top 27, bottom 33, below 59, parity any, type tetrahedral }, tetrahedral { center 33, above 11, top 32, bottom 38, below 62, parity any, type tetrahedral }, tetrahedral { center 34, above 12, top 31, bottom 37, below 61, parity any, type tetrahedral }, tetrahedral { center 35, above 13, top 30, bottom 36, below 60, parity any, type tetrahedral }, tetrahedral { center 36, above 4, top 18, bottom 35, below 63, parity any, type tetrahedral }, tetrahedral { center 37, above 3, top 19, bottom 34, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 2, top 20, bottom 33, below 65, 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 }, conformers { { x { { 68909, 10, -4 }, { 10061, 10, -3 }, { 84044, 10, -4 }, { 50298, 10, -4 }, { 74787, 10, -4 }, { 63031, 10, -4 }, { 76999, 10, -4 }, { 3133, 10, -3 }, { 96645, 10, -4 }, { 78009, 10, -4 }, { 9561, 10, -3 }, { 109433, 10, -4 }, { 24608, 10, -4 }, { 60819, 10, -4 }, { 24888, 10, -4 }, { 113118, 10, -4 }, { 107858, 10, -4 }, { 42208, 10, -4 }, { 96645, 10, -4 }, { 113211, 10, -4 }, { 33548, 10, -4 }, { 109517, 10, -4 }, { 124801, 10, -4 }, { 105915, 10, -4 }, { 141743, 10, -4 }, { 42208, 10, -4 }, { 9061, 10, -3 }, { 84044, 10, -4 }, { 47208, 10, -4 }, { 37208, 10, -4 }, { 93555, 10, -4 }, { 8752, 10, -3 }, { 9561, 10, -3 }, { 99433, 10, -4 }, { 34118, 10, -4 }, { 42208, 10, -4 }, { 93555, 10, -4 }, { 1037, 10, -2 }, { 84732, 10, -4 }, { 53086, 10, -4 }, { 75954, 10, -4 }, { 50868, 10, -4 }, { 89954, 10, -4 }, { 120642, 10, -4 }, { 33548, 10, -4 }, { 106426, 10, -4 }, { 11529, 10, -3 }, { 50868, 10, -4 }, { 93044, 10, -4 }, { 130153, 10, -4 }, { 42208, 10, -4 }, { 102825, 10, -4 }, { 132232, 10, -4 }, { 53332, 10, -4 }, { 7852, 10, -3 }, { 93425, 10, -4 }, { 31085, 10, -4 }, { 89171, 10, -4 }, { 83136, 10, -4 }, { 33148, 10, -4 }, { 102247, 10, -4 }, { 101134, 10, -4 }, { 36684, 10, -4 }, { 89171, 10, -4 }, { 108084, 10, -4 }, { 90305, 10, -4 }, { 83023, 10, -4 }, { 73236, 10, -4 }, { 69994, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 33852, 10, -4 }, { 102709, 10, -4 }, { 7672, 10, -3 }, { 2, 10, 0 }, { 112533, 10, -4 }, { 90241, 10, -4 }, { 56238, 10, -4 }, { 83889, 10, -4 }, { 119353, 10, -4 }, { 56238, 10, -4 }, { 88895, 10, -4 }, { 13476, 10, -3 }, { 47578, 10, -4 }, { 36839, 10, -4 }, { 11198, 10, -3 }, { 101767, 10, -4 }, { 143032, 10, -4 }, { 14635, 10, -3 } }, y { { -16616, 10, -4 }, { -31751, 10, -4 }, { 15085, 10, -4 }, { 8029, 10, -4 }, { -24706, 10, -4 }, { -8526, 10, -4 }, { -10738, 10, -4 }, { -9571, 10, -4 }, { -7516, 10, -4 }, { -44352, 10, -4 }, { -5714, 10, -3 }, { 10085, 10, -4 }, { 1112, 10, -3 }, { -22494, 10, -4 }, { 23907, 10, -4 }, { 22333, 10, -4 }, { -60825, 10, -4 }, { 23907, 10, -4 }, { 27686, 10, -4 }, { -44352, 10, -4 }, { 38907, 10, -4 }, { 39275, 10, -4 }, { -57224, 10, -4 }, { 56217, 10, -4 }, { -53622, 10, -4 }, { 53907, 10, -4 }, { -31751, 10, -4 }, { 5085, 10, -4 }, { -1481, 10, -4 }, { -1481, 10, -4 }, { 1995, 10, -4 }, { -41262, 10, -4 }, { -4714, 10, -3 }, { 10085, 10, -4 }, { 8029, 10, -4 }, { 13907, 10, -4 }, { 18175, 10, -4 }, { -41262, 10, -4 }, { -23661, 10, -4 }, { -9571, 10, -4 }, { -793, 10, -4 }, { 28907, 10, -4 }, { 35117, 10, -4 }, { -37661, 10, -4 }, { 28907, 10, -4 }, { 29765, 10, -4 }, { -54133, 10, -4 }, { 38907, 10, -4 }, { 44628, 10, -4 }, { -40751, 10, -4 }, { 43907, 10, -4 }, { 46707, 10, -4 }, { -50532, 10, -4 }, { -511, 10, -4 }, { 79, 10, -2 }, { -26227, 10, -4 }, { -511, 10, -4 }, { -2389, 10, -4 }, { -36878, 10, -4 }, { 14153, 10, -4 }, { 15609, 10, -4 }, { -49954, 10, -4 }, { 16722, 10, -4 }, { 22559, 10, -4 }, { -36878, 10, -4 }, { -20943, 10, -4 }, { -17701, 10, -4 }, { 4779, 10, -4 }, { -2502, 10, -4 }, { -12289, 10, -4 }, { -15531, 10, -4 }, { -15235, 10, -4 }, { -8805, 10, -4 }, { -50416, 10, -4 }, { 6971, 10, -4 }, { 4715, 10, -4 }, { -6024, 10, -3 }, { 25807, 10, -4 }, { 33828, 10, -4 }, { -31596, 10, -4 }, { 42007, 10, -4 }, { 49235, 10, -4 }, { -36602, 10, -4 }, { 57007, 10, -4 }, { 57007, 10, -4 }, { 57506, 10, -4 }, { 60825, 10, -4 }, { -59687, 10, -4 }, { -49474, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 42, 43, 44, 48, 49, 50 }, aid2 { 42, 45, 43, 46, 44, 47, 45, 51, 46, 52, 47, 53, 39, 41, 40, 8, 9, 10, 11, 12, 13, 18, 19, 20, 48, 49, 50, 51, 52, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 152, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07BFE02000000000000000000000000000122448000204080 000000000000000000001E00100820000814E18006010003400710A84022667480800001000200 0800001800108310020080000E4000071602130000F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "tris[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahy drofuran-2-yl]methyl] phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphoric acid tris[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "tris[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2- yl]methyl] phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "tris[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(ox idanyl)oxolan-2-yl]methyl] phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "phosphoric acid tris[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me thyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C27H36N9O16P/c28-13-1-4-34(25(43)31-13)22-19(40)16( 37)10(50-22)7-47-53(46,48-8-11-17(38)20(41)23(51-11)35-5-2-14(29)32-26(35)44)4 9-9-12-18(39)21(42)24(52-12)36-6-3-15(30)33-27(36)45/h1-6,10-12,16-24,37-42H,7 -9H2,(H2,28,31,43)(H2,29,32,44)(H2,30,33,45)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MOUCNJQWXPDTSO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -86, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 773201763, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C27H36N9O16P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 773599202, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=NC4 =O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=NC4 =O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 37, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 773201763, 10, -6 } } }, count { heavy-atom 53, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }