PC-Compounds ::= { { id { id cid 44601584 }, 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 }, element { s, f, f, f, o, o, o, o, o, o, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 36, 37 }, aid2 { 8, 9, 12, 26, 38, 38, 38, 18, 21, 19, 46, 20, 47, 36, 21, 23, 24, 22, 45, 29, 30, 36, 24, 31, 23, 37, 35, 37, 35, 59, 60, 19, 22, 39, 20, 40, 21, 41, 42, 43, 44, 31, 48, 27, 28, 32, 32, 33, 29, 34, 30, 49, 50, 51, 52, 53, 54, 35, 55, 34, 56, 57, 38, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 19, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 18, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 21, bottom 19, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 11, bottom 20, below 42, 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 }, conformers { { x { { 109777, 10, -4 }, { 179758, 10, -4 }, { 176045, 10, -4 }, { 166112, 10, -4 }, { 74661, 10, -4 }, { 90183, 10, -4 }, { 68902, 10, -4 }, { 104777, 10, -4 }, { 114777, 10, -4 }, { 162361, 10, -4 }, { 58025, 10, -4 }, { 101117, 10, -4 }, { 153758, 10, -4 }, { 43333, 10, -4 }, { 52407, 10, -4 }, { 35179, 10, -4 }, { 25022, 10, -4 }, { 83797, 10, -4 }, { 82751, 10, -4 }, { 7297, 10, -3 }, { 6797, 10, -3 }, { 92457, 10, -4 }, { 51379, 10, -4 }, { 53062, 10, -4 }, { 135758, 10, -4 }, { 118438, 10, -4 }, { 135758, 10, -4 }, { 144698, 10, -4 }, { 144698, 10, -4 }, { 153758, 10, -4 }, { 42251, 10, -4 }, { 127098, 10, -4 }, { 118438, 10, -4 }, { 127098, 10, -4 }, { 34151, 10, -4 }, { 162399, 10, -4 }, { 44307, 10, -4 }, { 171079, 10, -4 }, { 83472, 10, -4 }, { 8854, 10, -3 }, { 76872, 10, -4 }, { 65748, 10, -4 }, { 88472, 10, -4 }, { 96442, 10, -4 }, { 101117, 10, -4 }, { 88894, 10, -4 }, { 72547, 10, -4 }, { 55593, 10, -4 }, { 148634, 10, -4 }, { 140652, 10, -4 }, { 140652, 10, -4 }, { 148634, 10, -4 }, { 159867, 10, -4 }, { 155849, 10, -4 }, { 127098, 10, -4 }, { 113068, 10, -4 }, { 127098, 10, -4 }, { 44944, 10, -4 }, { 2, 10, 0 }, { 24385, 10, -4 } }, y { { -467, 10, -4 }, { -10776, 10, -4 }, { -24422, 10, -4 }, { -7063, 10, -4 }, { 465, 10, -4 }, { 21169, 10, -4 }, { 25693, 10, -4 }, { -9127, 10, -4 }, { 8193, 10, -4 }, { -30709, 10, -4 }, { 6852, 10, -4 }, { 4533, 10, -4 }, { -15675, 10, -4 }, { 28, 10, -3 }, { 24192, 10, -4 }, { 25972, 10, -4 }, { 11942, 10, -4 }, { 4533, 10, -4 }, { 14478, 10, -4 }, { 16557, 10, -4 }, { 7897, 10, -4 }, { -467, 10, -4 }, { 14245, 10, -4 }, { -1762, 10, -4 }, { -5467, 10, -4 }, { -5467, 10, -4 }, { -15467, 10, -4 }, { -121, 10, -4 }, { -20814, 10, -4 }, { -5259, 10, -4 }, { 10162, 10, -4 }, { -467, 10, -4 }, { -15467, 10, -4 }, { -20467, 10, -4 }, { 16026, 10, -4 }, { -20709, 10, -4 }, { 30056, 10, -4 }, { -15742, 10, -4 }, { -1659, 10, -4 }, { 12256, 10, -4 }, { 21376, 10, -4 }, { 2109, 10, -4 }, { -5217, 10, -4 }, { -5217, 10, -4 }, { 10733, 10, -4 }, { 27234, 10, -4 }, { 30709, 10, -4 }, { -7421, 10, -4 }, { 467, 10, -3 }, { 4577, 10, -4 }, { -25512, 10, -4 }, { -25604, 10, -4 }, { -632, 10, -3 }, { 578, 10, -4 }, { 5733, 10, -4 }, { -18567, 10, -4 }, { -26667, 10, -4 }, { 36223, 10, -4 }, { 15578, 10, -4 }, { 5775, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 14, 15, 15, 16, 16, 18, 19, 20, 21, 23, 25, 25, 26, 26, 27, 31, 33 }, aid2 { 23, 24, 24, 31, 23, 37, 35, 37, 22, 6, 7, 11, 31, 27, 32, 32, 33, 34, 35, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 987, 10, 0 } }, { 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 14 }, { 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 4 }, { 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 5 }, { 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 '00000371E07BB9804000000000000000000000000001624000003C58 80000000000058B1FC00001F04104800000C1CE1DF1635F1BF4C1602A80327737470C2803D3110 A009D8B82854988B7822C0D9519F64086F9602DB8827B090800E90000080001000002000010000 200000000000000000'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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr ahydrofuran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline -6-sulfonamide" }, { 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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-ox olanyl]methyl]-2-(2,2,2-trifluoro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-6-su lfonamide" }, { 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 "N-[[(2R,3S,4R,5R)-5-(6- aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3, 4-dihydro-1H-isoquinoline-6-sulfonamide" }, { 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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxola n-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfona mide" }, { 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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o xolan-2-yl]methyl]-2-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-1H-isoquinoli ne-6-sulfonamide" }, { 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 "N-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofu ran-2-yl]methyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfo namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22F3N7O6S/c22-21(23,24)20(34)30-4-3-10-5-12(2 -1-11(10)7-30)38(35,36)29-6-13-15(32)16(33)19(37-13)31-9-28-14-17(25)26-8-27-1 8(14)31/h1-2,5,8-9,13,15-16,19,29,32-33H,3-4,6-7H2,(H2,25,26,27)/t13-,15-,16-, 19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RGRYYBDXQYRSPK-NVQRDWNXSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 7, 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 "557.13043711" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22F3N7O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "557.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NCC3C(C(C(O3)N4C=NC5=C(N=CN=C 54)N)O)O)C(=O)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC2=C1C=C(C=C2)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O 3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)C(F)(F)F" }, { 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 { 194, 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 "557.13043711" } }, count { heavy-atom 38, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }