70674537 -OEChem-05122416112D 92 95 0 1 0 0 0 0 0999 V2000 11.2011 14.5324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 12.8003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 6.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1457 4.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 4.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1729 14.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3681 16.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1923 7.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6175 11.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6175 13.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8052 11.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 13.3003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1207 2.3647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8052 14.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3454 0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5709 9.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9031 8.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5494 9.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2603 10.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2138 7.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8601 8.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9281 11.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5029 6.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 5.7544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6712 12.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2011 12.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 5.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6712 13.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 4.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8052 13.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7886 3.1090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7671 2.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 12.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0777 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7011 13.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0562 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7011 13.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 14.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3669 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2011 14.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7011 15.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7011 15.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2759 15.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9643 9.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5205 9.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 8.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1633 9.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5700 9.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8777 10.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7134 10.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5999 7.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1932 7.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2427 7.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4070 8.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3107 10.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4750 11.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4417 5.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9844 6.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2499 6.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7287 5.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 3.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3809 2.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7876 3.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4022 11.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4639 1.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0572 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6700 1.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0768 2.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3133 1.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5140 2.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 15.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3421 15.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0111 13.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7531 0.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3463 0.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3911 15.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5380 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7595 1.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8824 15.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 16.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 8.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 30 1 0 0 0 0 2 39 1 0 0 0 0 3 27 2 0 0 0 0 28 4 1 1 0 0 0 4 33 1 0 0 0 0 5 33 2 0 0 0 0 6 44 1 0 0 0 0 6 47 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 50 1 0 0 0 0 8 91 1 0 0 0 0 9 51 1 0 0 0 0 9 92 1 0 0 0 0 10 50 2 0 0 0 0 11 51 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 27 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 30 2 0 0 0 0 14 32 1 0 0 0 0 15 29 2 0 0 0 0 15 37 1 0 0 0 0 16 34 1 0 0 0 0 16 37 2 0 0 0 0 35 17 1 6 0 0 0 17 77 1 0 0 0 0 17 78 1 0 0 0 0 18 34 1 0 0 0 0 18 79 1 0 0 0 0 18 80 1 0 0 0 0 19 43 1 0 0 0 0 19 85 1 0 0 0 0 19 86 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 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 44 2 0 0 0 0 41 81 1 0 0 0 0 42 45 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 44 46 1 0 0 0 0 45 46 2 0 0 0 0 45 84 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 48 89 1 0 0 0 0 49 51 1 0 0 0 0 49 90 1 0 0 0 0 M END > 70674537 > 1 > 1050 > 16 > 5 > 15 > AAADcfB//ABAEAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/AAAHgRQCAABrTzh1wc3/79MFgioASfzfAKC2C1xOLQJ2Lnu3PifbjLk+F63NCos1hPeu7eYSAAKAJAABIAAQEABIAAJAACAgAAAAAAAAA== > [(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)-2,6-diaminohexanoate;fumaric acid > (E)-2-butenedioic acid;(2S)-2,6-diaminohexanoic 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 > [(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)-2,6-diaminohexanoate;(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)-2,6-diaminohexanoate;(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)-2,6-bis(azanyl)hexanoate;(E)-but-2-enedioic acid > (2S)-2,6-diaminohexanoic 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/C28H37BrN8O5S.C4H4O4/c1-16(42-27(39)19(31)4-2-3-8-30)26(38)36-9-5-17(6-10-36)7-11-37-25-23(24(32)33-14-34-25)35-28(37)43-22-13-21-20(12-18(22)29)40-15-41-21;5-3(6)1-2-4(7)8/h12-14,16-17,19H,2-11,15,30-31H2,1H3,(H2,32,33,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,19-;/m0./s1 > WIRQHRUFBOKGHG-GNNMGMETSA-N > 792.19006 > C32H41BrN8O9S > 793.7 > CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C(CCCCN)N.C(=CC(=O)O)C(=O)O > C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)[C@H](CCCCN)N.C(=C/C(=O)O)\C(=O)O > 287 > 792.19006 > 0 > 51 > 2 > 0 > 1 > 0 > 0 > 2 > -1 > 1 5 255 > 13 29 8 13 30 8 14 30 8 14 32 8 15 29 8 15 37 8 16 34 8 16 37 8 35 17 6 29 32 8 32 34 8 39 41 8 39 42 8 28 4 5 41 44 8 42 45 8 44 46 8 45 46 8 $$$$