PC-Compounds ::= { { id { id cid 70675361 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 31, 31, 31, 32, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 43, 44, 44, 46, 46, 46, 47, 47, 47, 48, 48, 49 }, aid2 { 42, 30, 38, 49, 49, 49, 27, 28, 34, 34, 43, 48, 45, 48, 50, 89, 50, 24, 25, 27, 26, 29, 30, 30, 32, 29, 36, 33, 36, 37, 39, 40, 33, 73, 74, 21, 22, 23, 51, 24, 52, 53, 25, 54, 55, 26, 56, 57, 58, 59, 60, 61, 62, 63, 28, 31, 64, 32, 65, 66, 67, 33, 35, 37, 68, 69, 70, 71, 72, 41, 42, 46, 75, 76, 47, 77, 78, 43, 79, 44, 45, 45, 80, 81, 82, 83, 84, 85, 86, 87, 88, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 7, top 31, bottom 27, below 64, 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, 88, 89 }, conformers { { x { { 8932, 10, -3 }, { 9932, 10, -3 }, { 1366, 10, -3 }, { 0, 10, 0 }, { 366, 10, -3 }, { 102124, 10, -4 }, { 88767, 10, -4 }, { 72304, 10, -4 }, { 129039, 10, -4 }, { 120991, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 89232, 10, -4 }, { 83484, 10, -4 }, { 83484, 10, -4 }, { 65362, 10, -4 }, { 56702, 10, -4 }, { 81624, 10, -4 }, { 65362, 10, -4 }, { 83019, 10, -4 }, { 92804, 10, -4 }, { 76341, 10, -4 }, { 79912, 10, -4 }, { 95911, 10, -4 }, { 79447, 10, -4 }, { 86591, 10, -4 }, { 92339, 10, -4 }, { 85661, 10, -4 }, { 74022, 10, -4 }, { 8932, 10, -3 }, { 75876, 10, -4 }, { 74022, 10, -4 }, { 65362, 10, -4 }, { 82089, 10, -4 }, { 85195, 10, -4 }, { 56702, 10, -4 }, { 78517, 10, -4 }, { 10432, 10, -3 }, { 74945, 10, -4 }, { 91409, 10, -4 }, { 11432, 10, -3 }, { 9932, 10, -3 }, { 11932, 10, -3 }, { 10432, 10, -3 }, { 11432, 10, -3 }, { 78052, 10, -4 }, { 94515, 10, -4 }, { 130069, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 76952, 10, -4 }, { 98942, 10, -4 }, { 9301, 10, -3 }, { 72515, 10, -4 }, { 70872, 10, -4 }, { 76087, 10, -4 }, { 74443, 10, -4 }, { 99736, 10, -4 }, { 10138, 10, -3 }, { 73309, 10, -4 }, { 79242, 10, -4 }, { 90416, 10, -4 }, { 9206, 10, -3 }, { 91727, 10, -4 }, { 77154, 10, -4 }, { 69809, 10, -4 }, { 74597, 10, -4 }, { 89021, 10, -4 }, { 90665, 10, -4 }, { 51332, 10, -4 }, { 74691, 10, -4 }, { 73048, 10, -4 }, { 59992, 10, -4 }, { 70731, 10, -4 }, { 7112, 10, -3 }, { 69476, 10, -4 }, { 97547, 10, -4 }, { 91614, 10, -4 }, { 11742, 10, -3 }, { 10122, 10, -3 }, { 72158, 10, -4 }, { 79978, 10, -4 }, { 83945, 10, -4 }, { 88622, 10, -4 }, { 96441, 10, -4 }, { 100408, 10, -4 }, { 136134, 10, -4 }, { 131987, 10, -4 }, { 3135, 10, -3 } }, y { { 154023, 10, -4 }, { 136702, 10, -4 }, { 74119, 10, -4 }, { 77779, 10, -4 }, { 9144, 10, -3 }, { 71624, 10, -4 }, { 56738, 10, -4 }, { 51357, 10, -4 }, { 156115, 10, -4 }, { 170053, 10, -4 }, { 82779, 10, -4 }, { 97779, 10, -4 }, { 83191, 10, -4 }, { 128655, 10, -4 }, { 14475, 10, -3 }, { 126702, 10, -4 }, { 141702, 10, -4 }, { 22841, 10, -4 }, { 156702, 10, -4 }, { 102202, 10, -4 }, { 10014, 10, -3 }, { 94759, 10, -4 }, { 111707, 10, -4 }, { 90634, 10, -4 }, { 85254, 10, -4 }, { 11915, 10, -3 }, { 73686, 10, -4 }, { 66243, 10, -4 }, { 131702, 10, -4 }, { 136702, 10, -4 }, { 68305, 10, -4 }, { 141702, 10, -4 }, { 146702, 10, -4 }, { 49295, 10, -4 }, { 3979, 10, -3 }, { 131702, 10, -4 }, { 32347, 10, -4 }, { 145363, 10, -4 }, { 15398, 10, -4 }, { 20779, 10, -4 }, { 145363, 10, -4 }, { 154023, 10, -4 }, { 154023, 10, -4 }, { 162683, 10, -4 }, { 162683, 10, -4 }, { 5893, 10, -4 }, { 11274, 10, -4 }, { 166002, 10, -4 }, { 82779, 10, -4 }, { 87779, 10, -4 }, { 10348, 10, -3 }, { 101013, 10, -4 }, { 106336, 10, -4 }, { 99638, 10, -4 }, { 91838, 10, -4 }, { 116586, 10, -4 }, { 108787, 10, -4 }, { 85755, 10, -4 }, { 93554, 10, -4 }, { 8438, 10, -3 }, { 79057, 10, -4 }, { 114271, 10, -4 }, { 12207, 10, -3 }, { 64964, 10, -4 }, { 74372, 10, -4 }, { 69584, 10, -4 }, { 62238, 10, -4 }, { 34911, 10, -4 }, { 4271, 10, -3 }, { 128602, 10, -4 }, { 37226, 10, -4 }, { 29426, 10, -4 }, { 159802, 10, -4 }, { 159802, 10, -4 }, { 20278, 10, -4 }, { 12478, 10, -4 }, { 21653, 10, -4 }, { 26976, 10, -4 }, { 139993, 10, -4 }, { 168053, 10, -4 }, { 3967, 10, -4 }, { 0, 10, 0 }, { 7819, 10, -4 }, { 9348, 10, -4 }, { 5381, 10, -4 }, { 132, 10, -2 }, { 164715, 10, -4 }, { 171898, 10, -4 }, { 85879, 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, 15, 15, 16, 16, 17, 17, 28, 29, 32, 38, 38, 41, 42, 43, 44 }, aid2 { 29, 30, 30, 32, 29, 36, 33, 36, 7, 32, 33, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 101, 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 13 }, { 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 8000000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138 B401D8396EDCB89F6E2AE4F85EB7342A2EC613DEAA379040000A00900004800040400120000900 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] 3-(diethylamino)propanoate;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 "3-(diethylamino)propanoic 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] 3-(diethylamino)propanoate;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] 3-(diethylamino)propanoate;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] 3-(diethylamino)propanoate;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 "3-(diethylamino)propionic 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/C29H38BrN7O5S.C2HF3O2/c1-4-35(5-2)10-9-24(38)42-1 8(3)28(39)36-11-6-19(7-12-36)8-13-37-27-25(26(31)32-16-33-27)34-29(37)43-23-15 -22-21(14-20(23)30)40-17-41-22;3-2(4,5)1(6)7/h14-16,18-19H,4-13,17H2,1-3H3,(H2 ,31,32,33);(H,6,7)/t18-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZMXNHBHXMALYEF-FERBBOLQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "789.17671" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H39BrF3N7O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "790.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCC(=O)OC(C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4= C(C=C5C(=C4)OCO5)Br)N.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 "CCN(CC)CCC(=O)O[C@@H](C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C 2SC4=C(C=C5C(=C4)OCO5)Br)N.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 "789.17671" } }, 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 } } }