PC-Compounds ::= { { id { id cid 71317649 }, 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 }, element { s, s, p, 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, n, n, n, 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 }, charge { { aid 22, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 17, 18, 21, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47, 48, 49, 52, 53 }, aid2 { 3, 4, 13, 15, 17, 14, 16, 18, 15, 16, 19, 20, 19, 21, 22, 23, 38, 40, 39, 41, 34, 66, 35, 67, 36, 68, 37, 69, 42, 43, 74, 75, 80, 38, 44, 46, 39, 45, 47, 46, 48, 47, 49, 44, 52, 45, 53, 50, 52, 51, 53, 50, 76, 77, 51, 78, 79, 36, 38, 54, 37, 39, 55, 40, 56, 41, 57, 58, 59, 42, 60, 43, 61, 62, 63, 64, 65, 48, 49, 70, 71, 50, 51, 72, 73 }, order { double, double, single, single, single, single, single, single, 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, single, double, single, double, single, double, single, double, single, 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, double, double, single, single } }, stereo { tetrahedral { center 34, above 9, top 36, bottom 38, below 54, parity any, type tetrahedral }, tetrahedral { center 35, above 10, top 37, bottom 39, below 55, parity any, type tetrahedral }, tetrahedral { center 36, above 11, top 34, bottom 40, below 56, parity any, type tetrahedral }, tetrahedral { center 37, above 12, top 35, bottom 41, below 57, parity any, type tetrahedral }, tetrahedral { center 38, above 7, top 24, bottom 34, below 58, parity any, type tetrahedral }, tetrahedral { center 39, above 8, top 25, bottom 35, below 59, parity any, type tetrahedral }, tetrahedral { center 40, above 7, top 36, bottom 42, below 60, parity any, type tetrahedral }, tetrahedral { center 41, above 8, top 37, bottom 43, below 61, 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 }, conformers { { x { { 114394, 10, -4 }, { 88691, 10, -4 }, { 104878, 10, -4 }, { 79175, 10, -4 }, { 92027, 10, -4 }, { 103639, 10, -4 }, { 114912, 10, -4 }, { 53745, 10, -4 }, { 138371, 10, -4 }, { 66384, 10, -4 }, { 138409, 10, -4 }, { 79142, 10, -4 }, { 107952, 10, -4 }, { 76101, 10, -4 }, { 101805, 10, -4 }, { 82249, 10, -4 }, { 95362, 10, -4 }, { 69659, 10, -4 }, { 94123, 10, -4 }, { 89931, 10, -4 }, { 113155, 10, -4 }, { 100565, 10, -4 }, { 106712, 10, -4 }, { 117669, 10, -4 }, { 45682, 10, -4 }, { 117669, 10, -4 }, { 30375, 10, -4 }, { 99547, 10, -4 }, { 53139, 10, -4 }, { 90886, 10, -4 }, { 4155, 10, -3 }, { 99547, 10, -4 }, { 24608, 10, -4 }, { 130291, 10, -4 }, { 63278, 10, -4 }, { 130309, 10, -4 }, { 69142, 10, -4 }, { 120776, 10, -4 }, { 53762, 10, -4 }, { 120804, 10, -4 }, { 6325, 10, -3 }, { 11773, 10, -3 }, { 66324, 10, -4 }, { 108207, 10, -4 }, { 45708, 10, -4 }, { 123505, 10, -4 }, { 36225, 10, -4 }, { 108207, 10, -4 }, { 36197, 10, -4 }, { 99547, 10, -4 }, { 34118, 10, -4 }, { 90886, 10, -4 }, { 5106, 10, -3 }, { 129311, 10, -4 }, { 69403, 10, -4 }, { 135828, 10, -4 }, { 71966, 10, -4 }, { 125152, 10, -4 }, { 48233, 10, -4 }, { 114682, 10, -4 }, { 58858, 10, -4 }, { 123871, 10, -4 }, { 117957, 10, -4 }, { 60182, 10, -4 }, { 66096, 10, -4 }, { 14404, 10, -3 }, { 72451, 10, -4 }, { 137772, 10, -4 }, { 82251, 10, -4 }, { 129705, 10, -4 }, { 34309, 10, -4 }, { 85517, 10, -4 }, { 55668, 10, -4 }, { 94063, 10, -4 }, { 6836, 10, -3 }, { 94177, 10, -4 }, { 104916, 10, -4 }, { 23318, 10, -4 }, { 2, 10, 0 }, { 114454, 10, -4 } }, y { { -5605, 10, -4 }, { 17619, 10, -4 }, { -8678, 10, -4 }, { 14546, 10, -4 }, { 2934, 10, -4 }, { 15785, 10, -4 }, { -37886, 10, -4 }, { 3878, 10, -3 }, { -48805, 10, -4 }, { 61359, 10, -4 }, { -27049, 10, -4 }, { 43736, 10, -4 }, { -18194, 10, -4 }, { 24061, 10, -4 }, { 838, 10, -4 }, { 503, 10, -3 }, { -11752, 10, -4 }, { 11472, 10, -4 }, { 12712, 10, -4 }, { -6844, 10, -4 }, { 18859, 10, -4 }, { 25301, 10, -4 }, { 6269, 10, -4 }, { -55492, 10, -4 }, { 54672, 10, -4 }, { -71586, 10, -4 }, { 59645, 10, -4 }, { -53539, 10, -4 }, { 71304, 10, -4 }, { -68539, 10, -4 }, { 84176, 10, -4 }, { -83539, 10, -4 }, { 80574, 10, -4 }, { -42913, 10, -4 }, { 51854, 10, -4 }, { -32913, 10, -4 }, { 43753, 10, -4 }, { -45986, 10, -4 }, { 4878, 10, -3 }, { -29806, 10, -4 }, { 35673, 10, -4 }, { -2029, 10, -3 }, { 26157, 10, -4 }, { -58539, 10, -4 }, { 64613, 10, -4 }, { -63539, 10, -4 }, { 51608, 10, -4 }, { -68539, 10, -4 }, { 67703, 10, -4 }, { -73539, 10, -4 }, { 77484, 10, -4 }, { -58539, 10, -4 }, { 81085, 10, -4 }, { -49035, 10, -4 }, { 52813, 10, -4 }, { -35737, 10, -4 }, { 49273, 10, -4 }, { -50378, 10, -4 }, { 45975, 10, -4 }, { -28826, 10, -4 }, { 31297, 10, -4 }, { -19438, 10, -4 }, { -14094, 10, -4 }, { 25305, 10, -4 }, { 19962, 10, -4 }, { -46293, 10, -4 }, { 62638, 10, -4 }, { -20882, 10, -4 }, { 491, 10, -2 }, { -63539, 10, -4 }, { 45712, 10, -4 }, { -55439, 10, -4 }, { 85234, 10, -4 }, { -17814, 10, -4 }, { 541, 10, -3 }, { -86639, 10, -4 }, { -86639, 10, -4 }, { 86639, 10, -4 }, { 76426, 10, -4 }, { 24921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 34, 35, 36, 37, 38, 39, 40, 41, 44, 45, 48, 49 }, aid2 { 44, 46, 45, 47, 46, 48, 47, 49, 44, 52, 45, 53, 50, 52, 51, 53, 9, 10, 11, 12, 24, 25, 42, 43, 48, 49, 50, 51 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 142, 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 27 }, { 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 9 }, { 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 '00000371E07BFE03E00000000000000000000000000162C489002C58 0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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 "bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphinothioyl]oxy]phosphoryl 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 "bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]metho xy-hydroxyphosphinothioyl]oxy]phosphoryl 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 "bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]metho xy-hydroxyphosphinothioyl]oxy]phosphoryl 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 "bis[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]metho xy-hydroxyphosphinothioyl]oxy]phosphoryl 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 "bis[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]m ethoxy-oxidanyl-phosphinothioyl]oxy]phosphoryl 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 "bis[[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)met hoxy-hydroxy-thiophosphoryl]oxy]phosphoryl 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/C20H28N10O17P4S2/c21-15-9-17(25-3-23-15)29(5-27-9 )19-13(33)11(31)7(43-19)1-41-50(39,52)46-49(38,45-48(35,36)37)47-51(40,53)42-2 -8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-3 4H,1-2H2,(H,39,52)(H,40,53)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNRLXTLDRSLFLD-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -49, 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 "866.99475477" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N10O17P4S2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "867.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=S)(O)OP(=O)(OP(=O)(O )[O-])OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=S)(O)OP(=O)(OP(=O)(O )[O-])OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N" }, { 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 { 467, 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 "866.99475477" } }, count { heavy-atom 53, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }