70674651 -OEChem-05042401552D 81 84 0 1 0 0 0 0 0999 V2000 11.2009 12.7570 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.2009 11.0249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4813 4.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1456 3.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 2.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1727 12.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3680 14.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1921 5.6738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 10.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 11.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 10.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 11.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 13.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1206 0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 7.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9030 6.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5493 7.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2601 8.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2136 5.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 6.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9280 9.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5028 4.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8349 3.9790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6711 10.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2009 11.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 4.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6711 11.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 12.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4778 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 10.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7009 11.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7884 1.3336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7009 11.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2009 12.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7669 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2009 12.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7009 13.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7009 13.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2758 13.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 7.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5204 7.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3560 6.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1631 7.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 7.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 9.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 8.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 5.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 5.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2425 5.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4069 6.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3105 8.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4749 9.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4416 3.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9843 4.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2498 4.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7286 3.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 10.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1817 1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2681 13.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3420 13.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0109 11.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6391 0.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3736 0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8948 1.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3132 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5139 0.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3909 14.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8823 13.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4676 14.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 7.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 29 1 0 0 0 0 2 35 1 0 0 0 0 3 26 2 0 0 0 0 27 4 1 1 0 0 0 4 33 1 0 0 0 0 5 33 2 0 0 0 0 6 40 1 0 0 0 0 6 43 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 46 1 0 0 0 0 8 80 1 0 0 0 0 9 47 1 0 0 0 0 9 81 1 0 0 0 0 10 46 2 0 0 0 0 11 47 2 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 29 2 0 0 0 0 14 31 1 0 0 0 0 15 28 2 0 0 0 0 15 34 1 0 0 0 0 16 32 1 0 0 0 0 16 34 2 0 0 0 0 17 32 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 36 18 1 6 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 33 36 1 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 36 66 1 0 0 0 0 37 40 2 0 0 0 0 37 69 1 0 0 0 0 38 41 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 42 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 44 78 1 0 0 0 0 45 47 1 0 0 0 0 45 79 1 0 0 0 0 M END > 70674651 > 1 > 990 > 15 > 4 > 11 > AAADcfB7vABAEAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/AAAHgRQCAABrTzh1wc3/79MFgioASfzfAKC2C1xOLQJ2Lnu3PifbiLk+F63NCos1hPeu7eQQAAKAJAABIAAQEABIAAJAACAgAAAAAAAAA== > [(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-aminopropanoate;fumaric acid > (2S)-2-aminopropanoic 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;(E)-2-butenedioic 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-aminopropanoate;(E)-but-2-enedioic 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-aminopropanoate;(E)-but-2-enedioic 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-azanylpropanoate;(E)-but-2-enedioic acid > (2S)-2-aminopropionic 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;fumaric acid > InChI=1S/C25H30BrN7O5S.C4H4O4/c1-13(27)24(35)38-14(2)23(34)32-6-3-15(4-7-32)5-8-33-22-20(21(28)29-11-30-22)31-25(33)39-19-10-18-17(9-16(19)26)36-12-37-18;5-3(6)1-2-4(7)8/h9-11,13-15H,3-8,12,27H2,1-2H3,(H2,28,29,30);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14-;/m0./s1 > GMYVMIQVQQZOLR-RYVBMMNLSA-N > 735.13221 > C29H34BrN7O9S > 736.6 > CC(C(=O)OC(C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)N.C(=CC(=O)O)C(=O)O > C[C@@H](C(=O)O[C@@H](C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)N.C(=C/C(=O)O)\C(=O)O > 261 > 735.13221 > 0 > 47 > 2 > 0 > 1 > 0 > 0 > 2 > -1 > 1 5 255 > 13 28 8 13 29 8 14 29 8 14 31 8 15 28 8 15 34 8 16 32 8 16 34 8 36 18 6 28 31 8 31 32 8 35 37 8 35 38 8 37 40 8 38 41 8 27 4 5 40 42 8 41 42 8 $$$$