PC-Compounds ::= { { id { id cid 73205972 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 21, 22, 24, 25, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43, 44, 44, 45, 46, 46, 47, 47, 48, 48, 48, 49, 49, 50, 50, 51, 52, 52, 53, 53, 54, 54, 56, 56, 58, 58, 60, 60, 61, 61, 64, 64 }, aid2 { 8, 11, 17, 19, 7, 13, 18, 20, 16, 23, 25, 26, 23, 27, 28, 29, 41, 42, 45, 46, 39, 43, 48, 51, 40, 84, 47, 44, 85, 53, 49, 88, 50, 89, 52, 92, 93, 55, 57, 59, 100, 103, 104, 42, 54, 55, 45, 56, 57, 51, 58, 59, 55, 62, 57, 63, 59, 65, 62, 96, 97, 63, 98, 99, 65, 101, 102, 40, 42, 66, 41, 67, 47, 68, 69, 44, 45, 70, 46, 71, 72, 52, 73, 74, 75, 49, 53, 76, 50, 77, 51, 78, 79, 80, 81, 82, 83, 60, 86, 61, 87, 64, 90, 62, 91, 63, 94, 65, 95 }, order { 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, single, double, double, double, 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, 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 39, above 7, top 40, bottom 42, below 66, parity any, type tetrahedral }, tetrahedral { center 40, above 10, top 39, bottom 41, below 67, parity any, type tetrahedral }, tetrahedral { center 41, above 5, top 40, bottom 47, below 68, parity any, type tetrahedral }, tetrahedral { center 42, above 5, top 30, bottom 39, below 69, parity any, type tetrahedral }, tetrahedral { center 43, above 8, top 44, bottom 45, below 70, parity any, type tetrahedral }, tetrahedral { center 44, above 12, top 43, bottom 46, below 71, parity any, type tetrahedral }, tetrahedral { center 45, above 6, top 31, bottom 43, below 72, parity any, type tetrahedral }, tetrahedral { center 46, above 6, top 44, bottom 52, below 73, parity any, type tetrahedral }, tetrahedral { center 48, above 9, top 49, bottom 53, below 76, parity any, type tetrahedral }, tetrahedral { center 49, above 14, top 48, bottom 50, below 77, parity any, type tetrahedral }, tetrahedral { center 50, above 15, top 49, bottom 51, below 78, parity any, type tetrahedral }, tetrahedral { center 51, above 9, top 32, bottom 50, below 79, 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, 99, 100, 101, 102, 103, 104 }, conformers { { x { { 101146, 10, -4 }, { 128257, 10, -4 }, { 49413, 10, -4 }, { 3359, 10, -3 }, { 135301, 10, -4 }, { 68023, 10, -4 }, { 135688, 10, -4 }, { 93714, 10, -4 }, { 116518, 10, -4 }, { 115814, 10, -4 }, { 108577, 10, -4 }, { 86991, 10, -4 }, { 120826, 10, -4 }, { 101624, 10, -4 }, { 90746, 10, -4 }, { 5529, 10, -3 }, { 107837, 10, -4 }, { 134948, 10, -4 }, { 94454, 10, -4 }, { 121566, 10, -4 }, { 148435, 10, -4 }, { 93434, 10, -4 }, { 43535, 10, -4 }, { 88362, 10, -4 }, { 41322, 10, -4 }, { 57503, 10, -4 }, { 23644, 10, -4 }, { 32544, 10, -4 }, { 34635, 10, -4 }, { 150246, 10, -4 }, { 76114, 10, -4 }, { 105304, 10, -4 }, { 164258, 10, -4 }, { 84774, 10, -4 }, { 93714, 10, -4 }, { 180081, 10, -4 }, { 76114, 10, -4 }, { 99067, 10, -4 }, { 133609, 10, -4 }, { 124474, 10, -4 }, { 125519, 10, -4 }, { 140301, 10, -4 }, { 84204, 10, -4 }, { 81114, 10, -4 }, { 76114, 10, -4 }, { 71114, 10, -4 }, { 118088, 10, -4 }, { 115473, 10, -4 }, { 105692, 10, -4 }, { 100692, 10, -4 }, { 107383, 10, -4 }, { 65236, 10, -4 }, { 122905, 10, -4 }, { 156124, 10, -4 }, { 154313, 10, -4 }, { 67453, 10, -4 }, { 84774, 10, -4 }, { 112735, 10, -4 }, { 95793, 10, -4 }, { 166069, 10, -4 }, { 67453, 10, -4 }, { 170136, 10, -4 }, { 76114, 10, -4 }, { 110656, 10, -4 }, { 101146, 10, -4 }, { 128791, 10, -4 }, { 119274, 10, -4 }, { 127124, 10, -4 }, { 142522, 10, -4 }, { 88588, 10, -4 }, { 78299, 10, -4 }, { 70589, 10, -4 }, { 6499, 10, -3 }, { 122973, 10, -4 }, { 115177, 10, -4 }, { 121261, 10, -4 }, { 995, 10, -2 }, { 97315, 10, -4 }, { 101394, 10, -4 }, { 63527, 10, -4 }, { 70808, 10, -4 }, { 12619, 10, -3 }, { 128653, 10, -4 }, { 115814, 10, -4 }, { 8447, 10, -3 }, { 153602, 10, -4 }, { 62084, 10, -4 }, { 95458, 10, -4 }, { 87102, 10, -4 }, { 118632, 10, -4 }, { 169713, 10, -4 }, { 113901, 10, -4 }, { 133032, 10, -4 }, { 62084, 10, -4 }, { 115264, 10, -4 }, { 183726, 10, -4 }, { 182603, 10, -4 }, { 70744, 10, -4 }, { 81483, 10, -4 }, { 4197, 10, -3 }, { 103674, 10, -4 }, { 9317, 10, -3 }, { 2, 10, 0 }, { 3756, 10, -3 } }, y { { 34325, 10, -4 }, { -6453, 10, -4 }, { 1328, 10, -3 }, { 6236, 10, -4 }, { 26112, 10, -4 }, { 37926, 10, -4 }, { 239, 10, -4 }, { 41016, 10, -4 }, { -39562, 10, -4 }, { 9087, 10, -4 }, { 27634, 10, -4 }, { 20325, 10, -4 }, { -13144, 10, -4 }, { -18402, 10, -4 }, { -37243, 10, -4 }, { 21371, 10, -4 }, { 41756, 10, -4 }, { -13884, 10, -4 }, { 26894, 10, -4 }, { 979, 10, -4 }, { -819, 10, -4 }, { 53804, 10, -4 }, { 519, 10, -3 }, { -4981, 10, -3 }, { 19158, 10, -4 }, { 7403, 10, -4 }, { 7281, 10, -4 }, { -371, 10, -3 }, { 16181, 10, -4 }, { 16406, 10, -4 }, { 53804, 10, -4 }, { -53411, 10, -4 }, { 6225, 10, -4 }, { 68804, 10, -4 }, { -66283, 10, -4 }, { 1327, 10, -3 }, { 83804, 10, -4 }, { -82755, 10, -4 }, { 1002, 10, -3 }, { 14087, 10, -4 }, { 24033, 10, -4 }, { 17451, 10, -4 }, { 37926, 10, -4 }, { 28416, 10, -4 }, { 43804, 10, -4 }, { 28416, 10, -4 }, { 30724, 10, -4 }, { -29617, 10, -4 }, { -27538, 10, -4 }, { -36198, 10, -4 }, { -4363, 10, -3 }, { 20325, 10, -4 }, { -22926, 10, -4 }, { 24496, 10, -4 }, { 7271, 10, -4 }, { 58804, 10, -4 }, { 58804, 10, -4 }, { -60102, 10, -4 }, { -56501, 10, -4 }, { 23451, 10, -4 }, { 68804, 10, -4 }, { 14316, 10, -4 }, { 73804, 10, -4 }, { -69884, 10, -4 }, { -72974, 10, -4 }, { 6118, 10, -4 }, { 17464, 10, -4 }, { 30021, 10, -4 }, { 11663, 10, -4 }, { 33542, 10, -4 }, { 22891, 10, -4 }, { 46619, 10, -4 }, { 29386, 10, -4 }, { 34541, 10, -4 }, { 36198, 10, -4 }, { -31839, 10, -4 }, { -27213, 10, -4 }, { -30998, 10, -4 }, { -45234, 10, -4 }, { 14366, 10, -4 }, { 17608, 10, -4 }, { -28184, 10, -4 }, { -20603, 10, -4 }, { 2887, 10, -4 }, { 14661, 10, -4 }, { 3016, 10, -3 }, { 55704, 10, -4 }, { -17754, 10, -4 }, { -32227, 10, -4 }, { -58186, 10, -4 }, { 28467, 10, -4 }, { 40467, 10, -4 }, { -19781, 10, -4 }, { 71904, 10, -4 }, { -74032, 10, -4 }, { 18286, 10, -4 }, { 7606, 10, -4 }, { 86904, 10, -4 }, { 86904, 10, -4 }, { 25324, 10, -4 }, { -86904, 10, -4 }, { -84671, 10, -4 }, { 2265, 10, -4 }, { -7354, 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 { 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 39, 40, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 54, 56, 58, 60, 61, 64 }, aid2 { 54, 55, 56, 57, 58, 59, 55, 62, 57, 63, 59, 65, 7, 10, 47, 30, 8, 12, 31, 52, 53, 14, 15, 32, 60, 61, 64, 62, 63, 65 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 228, 10, 1 } }, { 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 25 }, { 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 12 }, { 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 18 }, { 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 '00000371F07BFE038000000000000000000000000001224480002040 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)-4-[[5-(4-amino-2-oxo-pyr imidin-1-yl)-4-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofura n-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-h ydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono 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)-4-[[5-(4-amino-2-oxo-1-py rimidinyl)-4-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methox y-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-h ydroxy-2-oxolanyl]methyl phosphono 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)-4-[[5-(4-amino-2-oxopyrim idin-1-yl)-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methox y-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-h ydroxyoxolan-2-yl]methyl phosphono 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)-4-[[5-(4-amino-2-oxopyrim idin-1-yl)-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methox y-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-h ydroxyoxolan-2-yl]methyl phosphono 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)-4-[[5-(4-azan yl-2-oxidanylidene-pyrimidin-1-yl)-4-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1 -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-o xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono 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)-4-[[5-(4-amino-2-keto-p yrimidin-1-yl)-4-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrof uran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methox y-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono 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/C27H39N9O25P4/c28-13-1-4-34(25(41)31-13)22-19(40) 16(37)10(56-22)7-53-63(47,48)59-20-17(38)11(57-23(20)35-5-2-14(29)32-26(35)42) 8-54-64(49,50)60-21-18(39)12(9-55-65(51,52)61-62(44,45)46)58-24(21)36-6-3-15(3 0)33-27(36)43/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,51,52)(H2,28, 31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QFQFGNRLIQFNMD-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 { -119, 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 "1013.10075575" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H39N9O25P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1013.5" }, { 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(C(OC3N4C=CC(=NC 4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)O)O)O)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(C(OC3N4C=CC(=NC 4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)O)O)O)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 { 51, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1013.10075575" } }, count { heavy-atom 65, 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 } } }