70674647 -OEChem-05092407342D 80 83 0 1 0 0 0 0 0999 V2000 8.9319 13.7075 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9319 11.9754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 8.2965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 6.5645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2123 5.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8766 3.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 3.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9037 13.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0990 15.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 6.6243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 11.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 12.7802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 10.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 12.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 13.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8516 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 8.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2803 8.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 7.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 7.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 6.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6590 10.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2338 5.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5660 4.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4021 11.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9319 11.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 5.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 12.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 12.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 3.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 11.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4319 12.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4319 12.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9319 13.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9319 13.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4319 14.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4319 14.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0068 14.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 8.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8941 8.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3009 8.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 8.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 7.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 9.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 9.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 6.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 7.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3308 6.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9241 6.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0415 9.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 10.5122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 4.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 5.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 5.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 4.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 11.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 1.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0664 2.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 14.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 14.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 12.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1219 15.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3549 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7516 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0009 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 1.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 1.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6133 14.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1986 15.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.7405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 5 46 1 0 0 0 0 6 27 2 0 0 0 0 28 7 1 1 0 0 0 7 34 1 0 0 0 0 8 34 2 0 0 0 0 9 40 1 0 0 0 0 9 45 1 0 0 0 0 10 42 1 0 0 0 0 10 45 1 0 0 0 0 11 47 1 0 0 0 0 11 80 1 0 0 0 0 12 47 2 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 27 1 0 0 0 0 14 26 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 30 2 0 0 0 0 15 32 1 0 0 0 0 16 29 2 0 0 0 0 16 35 1 0 0 0 0 17 33 1 0 0 0 0 17 35 2 0 0 0 0 18 33 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 37 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 34 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 42 2 0 0 0 0 41 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 47 1 0 0 0 0 M END > 70674647 > 1 > 968 > 16 > 2 > 10 > AAADcfB7uYBAEAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/AAAHwRQCAABrRzh1xc3/79MFgioASfzfAKC2C1xOLQB2Dnu3LifbiLk+H63NCosxhPeqjeQQAAKAJAABIAAQEABIAAJAACAgAAAAAAAAA== > [(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethyl] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid > 2-(dimethylamino)acetic 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 > [(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] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid > [(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] 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid > [(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2-yl] 2-(dimethylamino)ethanoate;2,2,2-tris(fluoranyl)ethanoic acid > 2-(dimethylamino)acetic 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 > InChI=1S/C26H32BrN7O5S.C2HF3O2/c1-15(39-21(35)12-32(2)3)25(36)33-7-4-16(5-8-33)6-9-34-24-22(23(28)29-13-30-24)31-26(34)40-20-11-19-18(10-17(20)27)37-14-38-19;3-2(4,5)1(6)7/h10-11,13,15-16H,4-9,12,14H2,1-3H3,(H2,28,29,30);(H,6,7)/t15-;/m0./s1 > KNXGKQYPLDVVAB-RSAXXLAASA-N > 747.12976 > C28H33BrF3N7O7S > 748.6 > CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)CN(C)C.C(=O)(C(F)(F)F)O > C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)CN(C)C.C(=O)(C(F)(F)F)O > 201 > 747.12976 > 0 > 47 > 1 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 14 29 8 14 30 8 15 30 8 15 32 8 16 29 8 16 35 8 17 33 8 17 35 8 29 32 8 32 33 8 36 38 8 36 39 8 38 40 8 39 41 8 40 42 8 41 42 8 28 7 5 $$$$