PC-Compounds ::= { { id { id cid 60079151 }, 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 }, element { f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 21, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 18, 18, 18, 16, 17, 14, 40, 15, 41, 19, 43, 16, 20, 21, 21, 22, 20, 24, 23, 25, 44, 23, 24, 29, 30, 51, 15, 16, 18, 17, 35, 36, 19, 37, 38, 39, 22, 42, 23, 47, 26, 45, 46, 27, 48, 49, 28, 30, 29, 31, 32, 50, 33, 52, 34, 53, 34, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 16, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 14, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 8, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 19, below 37, 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 }, conformers { { x { { 99995, 10, -4 }, { 109978, 10, -4 }, { 99961, 10, -4 }, { 74598, 10, -4 }, { 93052, 10, -4 }, { 98096, 10, -4 }, { 67638, 10, -4 }, { 77355, 10, -4 }, { 77355, 10, -4 }, { 59233, 10, -4 }, { 59233, 10, -4 }, { 50573, 10, -4 }, { 26164, 10, -4 }, { 89978, 10, -4 }, { 89995, 10, -4 }, { 80462, 10, -4 }, { 8049, 10, -3 }, { 99978, 10, -4 }, { 77416, 10, -4 }, { 67893, 10, -4 }, { 83192, 10, -4 }, { 67893, 10, -4 }, { 59233, 10, -4 }, { 50573, 10, -4 }, { 50573, 10, -4 }, { 50573, 10, -4 }, { 41912, 10, -4 }, { 40882, 10, -4 }, { 31097, 10, -4 }, { 32835, 10, -4 }, { 4756, 10, -3 }, { 2799, 10, -3 }, { 44454, 10, -4 }, { 34669, 10, -4 }, { 95515, 10, -4 }, { 74337, 10, -4 }, { 74368, 10, -4 }, { 83558, 10, -4 }, { 77643, 10, -4 }, { 88895, 10, -4 }, { 97458, 10, -4 }, { 89392, 10, -4 }, { 65733, 10, -4 }, { 64602, 10, -4 }, { 48452, 10, -4 }, { 44467, 10, -4 }, { 45203, 10, -4 }, { 52693, 10, -4 }, { 56678, 10, -4 }, { 31556, 10, -4 }, { 2, 10, 0 }, { 53627, 10, -4 }, { 21923, 10, -4 }, { 48594, 10, -4 }, { 32743, 10, -4 } }, y { { 39435, 10, -4 }, { 29418, 10, -4 }, { 19435, 10, -4 }, { 34479, 10, -4 }, { 19937, 10, -4 }, { 45317, 10, -4 }, { 54171, 10, -4 }, { 16874, 10, -4 }, { 779, 10, -4 }, { 18826, 10, -4 }, { -11174, 10, -4 }, { 3826, 10, -4 }, { -34492, 10, -4 }, { 29453, 10, -4 }, { 39453, 10, -4 }, { 26379, 10, -4 }, { 42559, 10, -4 }, { 29435, 10, -4 }, { 52075, 10, -4 }, { 13826, 10, -4 }, { 8826, 10, -4 }, { 3826, 10, -4 }, { -1174, 10, -4 }, { 13826, 10, -4 }, { -16174, 10, -4 }, { -26174, 10, -4 }, { -31174, 10, -4 }, { -41061, 10, -4 }, { -43123, 10, -4 }, { -27122, 10, -4 }, { -48504, 10, -4 }, { -52628, 10, -4 }, { -58009, 10, -4 }, { -60071, 10, -4 }, { 36628, 10, -4 }, { 2542, 10, -3 }, { 4354, 10, -3 }, { 52928, 10, -4 }, { 58271, 10, -4 }, { 15336, 10, -4 }, { 51484, 10, -4 }, { 8826, 10, -4 }, { 60071, 10, -4 }, { -14273, 10, -4 }, { -10347, 10, -4 }, { -1725, 10, -3 }, { 16926, 10, -4 }, { -32, 10, -1 }, { -25097, 10, -4 }, { -21056, 10, -4 }, { -33823, 10, -4 }, { -47225, 10, -4 }, { -53907, 10, -4 }, { -62624, 10, -4 }, { -65964, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17, 20, 22, 27, 27, 28, 28, 29, 31, 32, 33 }, aid2 { 20, 21, 21, 22, 20, 24, 23, 24, 29, 30, 5, 6, 8, 19, 22, 23, 28, 30, 29, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 723, 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 11 }, { 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 5 }, { 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 6 }, { 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 '00000371E07BB980000000000000000000000000000162C480003C40 0000000000005801FE00001F00100800000C5CE19F163DF0FFCD9600A0033667640082802D3112 A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000 040000000000000000'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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]p urin-9-yl]-3-(trifluoromethyl)tetrahydrofuran-3,4-diol" }, { 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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]- 9-purinyl]-3-(trifluoromethyl)oxolane-3,4-diol" }, { 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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-y l)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol" }, { 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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]p urin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol" }, { 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 "(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]p urin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol" }, { 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 "(3R)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-methy lol-3-(trifluoromethyl)tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21F3N6O4/c22-21(23,24)20(33)16(32)14(8-31)34- 19(20)30-10-29-15-17(27-9-28-18(15)30)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4, 7,9-10,14,16,19,26,31-33H,5-6,8H2,(H,25,27,28)/t14?,16?,19?,20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKMVMJDOJBZQDS-PTSMCYBESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "478.15763766" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21F3N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO )O)(C(F)(F)F)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=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5[C@](C(C(O5 )CO)O)(C(F)(F)F)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 { 141, 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 "478.15763766" } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }