70674189 -OEChem-05042413322D 85 89 0 1 0 0 0 0 0999 V2000 8.9321 14.3239 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 12.5919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 8.6048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.2387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 6.8727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8768 4.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2124 6.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 2.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 4.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9039 14.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0992 15.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9233 7.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 11.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 13.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1624 1.2058 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5362 11.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 13.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 14.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 9.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 8.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 8.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9913 10.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5911 7.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 7.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 10.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2339 6.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5661 5.5459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4022 12.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 12.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 5.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4022 13.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 2.9006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8517 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1409 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 13.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 12.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4321 13.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4321 13.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 14.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9321 14.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4321 15.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4321 15.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0069 15.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 9.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8943 9.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3010 9.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 8.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 8.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 10.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 9.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9737 7.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1380 8.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 7.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 6.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 10.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 11.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1728 5.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 6.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 5.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9336 3.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 1.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9096 0.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6672 0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1913 1.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3557 2.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0331 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 0.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 11.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 14.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0732 14.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7421 12.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1221 15.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6134 15.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 16.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 31 1 0 0 0 0 2 42 1 0 0 0 0 3 49 1 0 0 0 0 4 49 1 0 0 0 0 5 49 1 0 0 0 0 29 6 1 1 0 0 0 6 36 1 0 0 0 0 7 28 2 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 9 36 2 0 0 0 0 10 45 1 0 0 0 0 10 48 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 50 1 0 0 0 0 12 85 1 0 0 0 0 13 50 2 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 31 2 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 17 37 1 0 0 0 0 17 40 1 0 0 0 0 18 30 2 0 0 0 0 18 41 1 0 0 0 0 19 39 1 0 0 0 0 19 41 2 0 0 0 0 20 39 1 0 0 0 0 20 79 1 0 0 0 0 20 80 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 39 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 1 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 43 45 2 0 0 0 0 43 81 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 47 2 0 0 0 0 46 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 50 1 0 0 0 0 M END > 70674189 > 1 > 1070 > 17 > 2 > 9 > AAADcfB7vYBAEAAAAAAAAAAAAAAAAWJAAAA8WLEAAAAAAFgB/AAAHwRQCAABrRzh1xc3/79MFgioASfzfAKC2C1xOLQB2Dlu3Lifbirk+F63NCouxhPeqjeQQAAKAJAABIAAQEABIAAJAACAgAAAAAAAAA== > [(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] (2S)-4-methylmorpholine-2-carboxylate;2,2,2-trifluoroacetic acid > (2S)-4-methyl-2-morpholinecarboxylic 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] (2S)-4-methylmorpholine-2-carboxylate;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] (2S)-4-methylmorpholine-2-carboxylate;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] (2S)-4-methylmorpholine-2-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid > (2S)-4-methylmorpholine-2-carboxylic 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/C28H34BrN7O6S.C2HF3O2/c1-16(42-27(38)21-13-34(2)9-10-39-21)26(37)35-6-3-17(4-7-35)5-8-36-25-23(24(30)31-14-32-25)33-28(36)43-22-12-20-19(11-18(22)29)40-15-41-20;3-2(4,5)1(6)7/h11-12,14,16-17,21H,3-10,13,15H2,1-2H3,(H2,30,31,32);(H,6,7)/t16-,21-;/m0./s1 > YVXMXOVOCUXTCX-ZOEDVAEJSA-N > 789.14033 > C30H35BrF3N7O8S > 790.6 > CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C6CN(CCO6)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)[C@@H]6CN(CCO6)C.C(=O)(C(F)(F)F)O > 210 > 789.14033 > 0 > 50 > 2 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 15 30 8 15 31 8 16 31 8 16 33 8 18 30 8 18 41 8 19 39 8 19 41 8 30 33 8 33 39 8 34 36 5 42 43 8 42 44 8 43 45 8 44 46 8 45 47 8 46 47 8 29 6 5 $$$$