PC-Compounds ::= { { id { id cid 70675365 }, 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 }, element { br, s, f, f, f, o, 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, 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, 2, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 38, 38, 38, 39, 41, 42, 42, 43, 43, 44, 45, 46, 46, 48, 48, 49 }, aid2 { 44, 37, 42, 49, 49, 49, 31, 34, 28, 34, 45, 48, 47, 48, 50, 87, 50, 23, 24, 28, 26, 36, 37, 32, 33, 38, 37, 39, 36, 41, 40, 41, 40, 81, 82, 21, 22, 25, 51, 23, 52, 53, 24, 54, 55, 56, 57, 58, 59, 26, 60, 61, 62, 63, 29, 30, 34, 64, 31, 32, 65, 66, 33, 67, 68, 35, 69, 70, 71, 72, 73, 74, 75, 76, 39, 77, 78, 79, 40, 80, 43, 44, 45, 83, 46, 47, 47, 84, 85, 86, 50 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, 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, 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, single, double, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 31, above 6, top 35, bottom 28, below 69, parity counterclockwise, 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 }, conformers { { x { { 89321, 10, -4 }, { 99321, 10, -4 }, { 366, 10, -3 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 88768, 10, -4 }, { 102124, 10, -4 }, { 72304, 10, -4 }, { 129039, 10, -4 }, { 120992, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 89233, 10, -4 }, { 83485, 10, -4 }, { 91409, 10, -4 }, { 83485, 10, -4 }, { 65362, 10, -4 }, { 56702, 10, -4 }, { 65362, 10, -4 }, { 8302, 10, -3 }, { 92804, 10, -4 }, { 76341, 10, -4 }, { 95911, 10, -4 }, { 79448, 10, -4 }, { 79913, 10, -4 }, { 86591, 10, -4 }, { 85196, 10, -4 }, { 92339, 10, -4 }, { 94981, 10, -4 }, { 78517, 10, -4 }, { 85661, 10, -4 }, { 98087, 10, -4 }, { 81624, 10, -4 }, { 82089, 10, -4 }, { 75876, 10, -4 }, { 74022, 10, -4 }, { 89321, 10, -4 }, { 94516, 10, -4 }, { 74022, 10, -4 }, { 65362, 10, -4 }, { 56702, 10, -4 }, { 104321, 10, -4 }, { 114321, 10, -4 }, { 99321, 10, -4 }, { 119321, 10, -4 }, { 104321, 10, -4 }, { 114321, 10, -4 }, { 130069, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 76953, 10, -4 }, { 98943, 10, -4 }, { 9301, 10, -3 }, { 72516, 10, -4 }, { 70872, 10, -4 }, { 99737, 10, -4 }, { 10138, 10, -3 }, { 7331, 10, -3 }, { 79242, 10, -4 }, { 76087, 10, -4 }, { 74444, 10, -4 }, { 90417, 10, -4 }, { 9206, 10, -3 }, { 79129, 10, -4 }, { 101119, 10, -4 }, { 95186, 10, -4 }, { 74692, 10, -4 }, { 73048, 10, -4 }, { 91728, 10, -4 }, { 101913, 10, -4 }, { 103557, 10, -4 }, { 75486, 10, -4 }, { 81418, 10, -4 }, { 77154, 10, -4 }, { 69809, 10, -4 }, { 74597, 10, -4 }, { 88622, 10, -4 }, { 96442, 10, -4 }, { 100409, 10, -4 }, { 51333, 10, -4 }, { 59993, 10, -4 }, { 70732, 10, -4 }, { 117421, 10, -4 }, { 101221, 10, -4 }, { 136134, 10, -4 }, { 131987, 10, -4 }, { 3135, 10, -3 } }, y { { 148642, 10, -4 }, { 131322, 10, -4 }, { 88749, 10, -4 }, { 75089, 10, -4 }, { 71429, 10, -4 }, { 51357, 10, -4 }, { 66243, 10, -4 }, { 45976, 10, -4 }, { 150734, 10, -4 }, { 164673, 10, -4 }, { 80089, 10, -4 }, { 95089, 10, -4 }, { 7781, 10, -3 }, { 123274, 10, -4 }, { 15398, 10, -4 }, { 139369, 10, -4 }, { 121322, 10, -4 }, { 136322, 10, -4 }, { 151322, 10, -4 }, { 96821, 10, -4 }, { 94759, 10, -4 }, { 89378, 10, -4 }, { 85254, 10, -4 }, { 79873, 10, -4 }, { 106326, 10, -4 }, { 113769, 10, -4 }, { 34409, 10, -4 }, { 68305, 10, -4 }, { 32347, 10, -4 }, { 26966, 10, -4 }, { 60862, 10, -4 }, { 22841, 10, -4 }, { 17461, 10, -4 }, { 43914, 10, -4 }, { 62924, 10, -4 }, { 126322, 10, -4 }, { 131322, 10, -4 }, { 5893, 10, -4 }, { 136322, 10, -4 }, { 141322, 10, -4 }, { 126322, 10, -4 }, { 139982, 10, -4 }, { 139982, 10, -4 }, { 148642, 10, -4 }, { 148642, 10, -4 }, { 157302, 10, -4 }, { 157302, 10, -4 }, { 160621, 10, -4 }, { 80089, 10, -4 }, { 85089, 10, -4 }, { 98099, 10, -4 }, { 95632, 10, -4 }, { 100955, 10, -4 }, { 94257, 10, -4 }, { 86458, 10, -4 }, { 80374, 10, -4 }, { 88174, 10, -4 }, { 78999, 10, -4 }, { 73676, 10, -4 }, { 111205, 10, -4 }, { 103406, 10, -4 }, { 10889, 10, -3 }, { 116689, 10, -4 }, { 35687, 10, -4 }, { 3322, 10, -3 }, { 38543, 10, -4 }, { 31845, 10, -4 }, { 24046, 10, -4 }, { 59584, 10, -4 }, { 17962, 10, -4 }, { 25762, 10, -4 }, { 16587, 10, -4 }, { 11264, 10, -4 }, { 68991, 10, -4 }, { 64203, 10, -4 }, { 56858, 10, -4 }, { 3967, 10, -4 }, { 0, 10, 0 }, { 7819, 10, -4 }, { 123222, 10, -4 }, { 154422, 10, -4 }, { 154422, 10, -4 }, { 134613, 10, -4 }, { 162672, 10, -4 }, { 159334, 10, -4 }, { 166517, 10, -4 }, { 83189, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 16, 17, 17, 18, 18, 31, 36, 39, 42, 42, 43, 44, 45, 46 }, aid2 { 36, 37, 37, 39, 36, 41, 40, 41, 6, 39, 40, 43, 44, 45, 46, 47, 47 } } } } } }, 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 { 105, 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 16 }, { 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 2 }, { 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 9 }, { 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 '00000371F07BB9804010000000000000000000000001624000003C58 B100000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138 B401D8396EDCB89F6E32E4F85EB7342A2CC613DEAA37B440000A00900004800040400120000900 008080000000000000'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 "[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)su lfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethyl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid" }, { 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 "1-methyl-4-piperidinecarboxylic acid [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-purinyl]ethyl ]-1-piperidinyl]-1-oxopropan-2-yl] ester;2,2,2-trifluoroacetic acid" }, { 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 "[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol- 5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid" }, { 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 "[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)su lfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid" }, { 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 "[(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzodioxol-5-y l)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "1-methylisonipecotic acid [(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]ethyl ]piperidino]-2-keto-1-methyl-ethyl] ester;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H36BrN7O5S.C2HF3O2/c1-17(42-28(39)19-6-8-35(2) 9-7-19)27(38)36-10-3-18(4-11-36)5-12-37-26-24(25(31)32-15-33-26)34-29(37)43-23 -14-22-21(13-20(23)30)40-16-41-22;3-2(4,5)1(6)7/h13-15,17-19H,3-12,16H2,1-2H3, (H2,31,32,33);(H,6,7)/t17-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVSRRDWTTZELIT-LMOVPXPDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "787.16106" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H37BrF3N7O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "788.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5 )Br)N)OC(=O)C6CCN(CC6)C.C(=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 "C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4 )OCO5)Br)N)OC(=O)C6CCN(CC6)C.C(=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 { 201, 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 "787.16106" } }, count { heavy-atom 50, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }