70674298 -OEChem-03282415352D 77 80 0 1 0 0 0 0 0999 V2000 8.9319 13.5796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9319 11.8476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 8.2326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 6.5006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2123 5.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8766 3.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 3.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4979 1.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9037 13.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0990 15.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 6.4964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 11.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 12.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 10.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 12.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 13.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 8.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 7.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2803 8.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 9.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 6.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 7.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6590 10.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2338 5.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5660 4.8016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4021 11.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9319 11.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 5.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 12.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 12.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 11.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4319 12.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 2.1563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4319 12.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9319 13.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8516 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9319 13.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4319 14.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4319 14.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0068 14.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 8.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 8.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 7.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8941 8.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3009 8.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 9.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 9.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3308 6.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9241 6.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 6.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 7.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0415 9.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 10.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 4.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 5.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 5.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 4.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 11.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7120 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 14.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 14.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 12.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 1.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3047 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1219 14.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 1.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6133 14.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1986 15.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7482 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 31 1 0 0 0 0 2 37 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 28 2 0 0 0 0 29 7 1 1 0 0 0 7 35 1 0 0 0 0 8 35 2 0 0 0 0 38 9 1 1 0 0 0 9 73 1 0 0 0 0 10 42 1 0 0 0 0 10 45 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 41 1 0 0 0 0 12 76 1 0 0 0 0 13 47 1 0 0 0 0 13 77 1 0 0 0 0 14 47 2 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 28 1 0 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 31 2 0 0 0 0 17 33 1 0 0 0 0 18 30 2 0 0 0 0 18 36 1 0 0 0 0 19 34 1 0 0 0 0 19 36 2 0 0 0 0 20 34 1 0 0 0 0 20 67 1 0 0 0 0 20 68 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 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 35 38 1 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 38 66 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 43 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 43 72 1 0 0 0 0 45 74 1 0 0 0 0 45 75 1 0 0 0 0 46 47 1 0 0 0 0 M END > 70674298 > 1 > 972 > 17 > 4 > 10 > AAADceB7vYBAEAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/AAAHwRQCAABrRzh1xc3/79MFgioASfzfAKC2C1xOLQB2Dlu3Liffibk+F63dCot5hPfqjeQQAAKAJAABIAAQEABIAAJAACAgAAAAAAAAA== > [(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)-2,3-dihydroxypropanoate;2,2,2-trifluoroacetic acid > (2S)-2,3-dihydroxypropanoic 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)-2,3-dihydroxypropanoate;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)-2,3-dihydroxypropanoate;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)-2,3-bis(oxidanyl)propanoate;2,2,2-tris(fluoranyl)ethanoic acid > (2S)-2,3-dihydroxypropionic 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/C25H29BrN6O7S.C2HF3O2/c1-13(39-24(36)16(34)10-33)23(35)31-5-2-14(3-6-31)4-7-32-22-20(21(27)28-11-29-22)30-25(32)40-19-9-18-17(8-15(19)26)37-12-38-18;3-2(4,5)1(6)7/h8-9,11,13-14,16,33-34H,2-7,10,12H2,1H3,(H2,27,28,29);(H,6,7)/t13-,16-;/m0./s1 > KSAQKYVKJFDBLZ-LINSIKMZSA-N > 750.09304 > C27H30BrF3N6O9S > 751.5 > CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C(CO)O.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](CO)O.C(=O)(C(F)(F)F)O > 238 > 750.09304 > 0 > 47 > 2 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 16 30 8 16 31 8 17 31 8 17 33 8 18 30 8 18 36 8 19 34 8 19 36 8 30 33 8 33 34 8 37 39 8 37 40 8 39 42 8 40 43 8 42 44 8 43 44 8 29 7 5 38 9 5 $$$$