70675361 -OEChem-04252404412D 89 92 0 1 0 0 0 0 0999 V2000 8.9320 15.4023 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 13.6702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 7.4119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7779 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 9.1440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2124 7.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 5.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 5.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9039 15.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0991 17.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 8.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 12.8655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 14.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 12.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 14.1702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1624 2.2841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 15.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 10.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 10.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9912 11.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5911 9.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9447 8.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 11.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2339 7.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5661 6.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4022 13.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 13.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 6.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4022 14.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 14.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 4.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 3.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 13.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 3.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 14.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1409 2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4320 14.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 15.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9320 15.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 16.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4320 16.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0069 16.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 10.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8942 10.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3010 10.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 9.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 9.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 11.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4443 10.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9736 8.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1380 9.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3309 8.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 7.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0416 11.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 12.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1727 6.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 7.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 6.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 6.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 3.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 4.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 12.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 3.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 2.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 15.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 15.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 2.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 1.2478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 2.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1614 2.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7420 13.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1220 16.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2158 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3945 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8622 0.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6441 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0408 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6134 16.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 17.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.5879 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 38 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 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 43 1 0 0 0 0 9 48 1 0 0 0 0 10 45 1 0 0 0 0 10 48 1 0 0 0 0 11 50 1 0 0 0 0 11 89 1 0 0 0 0 12 50 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 36 1 0 0 0 0 17 33 1 0 0 0 0 17 36 2 0 0 0 0 18 37 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 33 1 0 0 0 0 19 73 1 0 0 0 0 19 74 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 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 39 46 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 47 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 44 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 49 50 1 0 0 0 0 M END > 70675361 > 1 > 1010 > 16 > 2 > 13 > AAADcfB7uYBAEAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAFgB/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] 3-(diethylamino)propanoate;2,2,2-trifluoroacetic acid > 3-(diethylamino)propanoic 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] 3-(diethylamino)propanoate;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] 3-(diethylamino)propanoate;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] 3-(diethylamino)propanoate;2,2,2-tris(fluoranyl)ethanoic acid > 3-(diethylamino)propionic 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/C29H38BrN7O5S.C2HF3O2/c1-4-35(5-2)10-9-24(38)42-18(3)28(39)36-11-6-19(7-12-36)8-13-37-27-25(26(31)32-16-33-27)34-29(37)43-23-15-22-21(14-20(23)30)40-17-41-22;3-2(4,5)1(6)7/h14-16,18-19H,4-13,17H2,1-3H3,(H2,31,32,33);(H,6,7)/t18-;/m0./s1 > ZMXNHBHXMALYEF-FERBBOLQSA-N > 789.17671 > C31H39BrF3N7O7S > 790.7 > CCN(CC)CCC(=O)OC(C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N.C(=O)(C(F)(F)F)O > CCN(CC)CCC(=O)O[C@@H](C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N.C(=O)(C(F)(F)F)O > 201 > 789.17671 > 0 > 50 > 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 36 8 17 33 8 17 36 8 29 32 8 32 33 8 38 41 8 38 42 8 41 43 8 42 44 8 43 45 8 44 45 8 28 7 5 $$$$