PC-Compounds ::= { { id { id cid 4632402 }, 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 }, element { p, p, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 46, 48, 48, 50, 50, 52, 52, 53, 53, 55, 55 }, aid2 { 5, 10, 15, 17, 7, 9, 16, 18, 32, 34, 37, 38, 31, 39, 43, 35, 33, 76, 41, 44, 36, 77, 40, 79, 42, 80, 45, 83, 85, 86, 47, 49, 51, 34, 46, 47, 38, 48, 49, 43, 50, 51, 47, 54, 49, 56, 51, 57, 54, 89, 90, 56, 91, 92, 57, 93, 94, 32, 33, 58, 41, 59, 34, 60, 61, 36, 37, 62, 38, 63, 45, 64, 65, 40, 44, 66, 42, 67, 68, 69, 43, 70, 71, 72, 73, 74, 75, 52, 78, 53, 81, 55, 82, 54, 84, 56, 87, 57, 88 }, order { 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, 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 31, above 5, top 32, bottom 33, below 58, parity any, type tetrahedral }, tetrahedral { center 32, above 3, top 31, bottom 41, below 59, parity any, type tetrahedral }, tetrahedral { center 33, above 8, top 31, bottom 34, below 60, parity any, type tetrahedral }, tetrahedral { center 34, above 3, top 22, bottom 33, below 61, parity any, type tetrahedral }, tetrahedral { center 35, above 7, top 36, bottom 37, below 62, parity any, type tetrahedral }, tetrahedral { center 36, above 11, top 35, bottom 38, below 63, parity any, type tetrahedral }, tetrahedral { center 37, above 4, top 35, bottom 45, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 4, top 23, bottom 36, below 65, parity any, type tetrahedral }, tetrahedral { center 39, above 6, top 40, bottom 44, below 66, parity any, type tetrahedral }, tetrahedral { center 40, above 12, top 39, bottom 42, below 67, parity any, type tetrahedral }, tetrahedral { center 42, above 13, top 40, bottom 43, below 70, parity any, type tetrahedral }, tetrahedral { center 43, above 6, top 24, bottom 42, below 71, 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 }, conformers { { x { { 125172, 10, -4 }, { 9166, 10, -3 }, { 110271, 10, -4 }, { 61056, 10, -4 }, { 129239, 10, -4 }, { 113133, 10, -4 }, { 85782, 10, -4 }, { 135962, 10, -4 }, { 97538, 10, -4 }, { 121104, 10, -4 }, { 71225, 10, -4 }, { 13786, 10, -3 }, { 123303, 10, -4 }, { 69027, 10, -4 }, { 134307, 10, -4 }, { 8357, 10, -3 }, { 116036, 10, -4 }, { 9975, 10, -3 }, { 135682, 10, -4 }, { 4269, 10, -3 }, { 94767, 10, -4 }, { 118361, 10, -4 }, { 5135, 10, -3 }, { 103428, 10, -4 }, { 127021, 10, -4 }, { 3403, 10, -3 }, { 86107, 10, -4 }, { 118361, 10, -4 }, { 25369, 10, -4 }, { 77447, 10, -4 }, { 123361, 10, -4 }, { 113361, 10, -4 }, { 126451, 10, -4 }, { 118361, 10, -4 }, { 75837, 10, -4 }, { 69146, 10, -4 }, { 70837, 10, -4 }, { 6001, 10, -3 }, { 122915, 10, -4 }, { 127915, 10, -4 }, { 107483, 10, -4 }, { 121223, 10, -4 }, { 112088, 10, -4 }, { 126982, 10, -4 }, { 74904, 10, -4 }, { 109701, 10, -4 }, { 127021, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 103428, 10, -4 }, { 94767, 10, -4 }, { 109701, 10, -4 }, { 4269, 10, -3 }, { 118361, 10, -4 }, { 94767, 10, -4 }, { 3403, 10, -3 }, { 86107, 10, -4 }, { 120546, 10, -4 }, { 107237, 10, -4 }, { 130835, 10, -4 }, { 123885, 10, -4 }, { 78059, 10, -4 }, { 64328, 10, -4 }, { 66935, 10, -4 }, { 54811, 10, -4 }, { 119013, 10, -4 }, { 131291, 10, -4 }, { 105774, 10, -4 }, { 113056, 10, -4 }, { 127212, 10, -4 }, { 106888, 10, -4 }, { 132122, 10, -4 }, { 131289, 10, -4 }, { 80044, 10, -4 }, { 79211, 10, -4 }, { 140569, 10, -4 }, { 66617, 10, -4 }, { 104332, 10, -4 }, { 140382, 10, -4 }, { 129199, 10, -4 }, { 5672, 10, -3 }, { 108797, 10, -4 }, { 71548, 10, -4 }, { 104332, 10, -4 }, { 139323, 10, -4 }, { 84218, 10, -4 }, { 4269, 10, -3 }, { 94767, 10, -4 }, { 112992, 10, -4 }, { 12373, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 77447, 10, -4 }, { 72078, 10, -4 } }, y { { -5564, 10, -4 }, { -3474, 10, -4 }, { 21172, 10, -4 }, { -3937, 10, -4 }, { 3571, 10, -4 }, { -34004, 10, -4 }, { -11564, 10, -4 }, { 24262, 10, -4 }, { 4616, 10, -4 }, { -147, 10, -2 }, { -27732, 10, -4 }, { -41631, 10, -4 }, { -57799, 10, -4 }, { 15367, 10, -4 }, { -9632, 10, -4 }, { 2404, 10, -4 }, { -1497, 10, -4 }, { -9352, 10, -4 }, { 3705, 10, -3 }, { -3883, 10, -4 }, { -3395, 10, -3 }, { 3705, 10, -3 }, { -18883, 10, -4 }, { -4895, 10, -3 }, { 5205, 10, -3 }, { -18883, 10, -4 }, { -4895, 10, -3 }, { 6705, 10, -3 }, { -33883, 10, -4 }, { -6395, 10, -3 }, { 11661, 10, -4 }, { 11661, 10, -4 }, { 21172, 10, -4 }, { 2705, 10, -3 }, { -10519, 10, -4 }, { -1795, 10, -3 }, { -1858, 10, -4 }, { -13883, 10, -4 }, { -31925, 10, -4 }, { -40586, 10, -4 }, { 3571, 10, -4 }, { -48017, 10, -4 }, { -4395, 10, -3 }, { -2279, 10, -3 }, { 7277, 10, -4 }, { 4205, 10, -3 }, { 4205, 10, -3 }, { -28883, 10, -4 }, { -13883, 10, -4 }, { -5895, 10, -3 }, { -4395, 10, -3 }, { 5205, 10, -3 }, { -33883, 10, -4 }, { 5705, 10, -3 }, { -6395, 10, -3 }, { -28883, 10, -4 }, { -5895, 10, -3 }, { 6137, 10, -4 }, { 12631, 10, -4 }, { 16788, 10, -4 }, { 29864, 10, -4 }, { -16307, 10, -4 }, { -21852, 10, -4 }, { 296, 10, -3 }, { -10506, 10, -4 }, { -27107, 10, -4 }, { -35386, 10, -4 }, { -2389, 10, -4 }, { 853, 10, -4 }, { -49622, 10, -4 }, { -40573, 10, -4 }, { -26257, 10, -4 }, { -1833, 10, -3 }, { 381, 10, -3 }, { 11737, 10, -4 }, { 20113, 10, -4 }, { -3188, 10, -3 }, { 3895, 10, -3 }, { -47295, 10, -4 }, { -59714, 10, -4 }, { -31983, 10, -4 }, { -6205, 10, -3 }, { 21031, 10, -4 }, { 5515, 10, -3 }, { -5987, 10, -4 }, { 857, 10, -3 }, { -40083, 10, -4 }, { -7015, 10, -3 }, { 7015, 10, -3 }, { 7015, 10, -3 }, { -30783, 10, -4 }, { -40083, 10, -4 }, { -7015, 10, -3 }, { -6085, 10, -3 } }, 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 { 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 46, 48, 50, 52, 53, 55 }, aid2 { 46, 47, 48, 49, 50, 51, 47, 54, 49, 56, 51, 57, 5, 41, 8, 22, 7, 11, 45, 23, 44, 12, 13, 24, 52, 53, 55, 54, 56, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 19, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 19 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BFE030000000000000000000000000001224480002040 80000000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108310020080000E4000071602130000F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyr imidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy -4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran- 3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-py rimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2- oxolanyl]methyl [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrim idin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxo lan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrim idin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxo lan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azan yl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidan yl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxo lan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-p yrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]o xy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N9O19P2/c28-13-1-4-34(25(42)31-13)22-17(39) 16(38)11(52-22)8-49-56(45,46)55-21-12(53-24(19(21)41)36-6-3-15(30)33-27(36)44) 9-50-57(47,48)54-20-10(7-37)51-23(18(20)40)35-5-2-14(29)32-26(35)43/h1-6,10-12 ,16-24,37-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,31,42)(H2,29,32,43)(H2,30,33,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CZGHBUVBOFUUCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -97, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "853.16809398" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N9O19P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "853.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(= NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(= NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)CO)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 416, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "853.16809398" } }, count { heavy-atom 57, 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 -1 } } }