53 -OEChem-05251311482D 97 99 0 1 0 0 0 0 0999 V2000 4.9334 6.9058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1575 -2.2745 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.9072 -1.4321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.6221 -0.2709 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 15.9106 -4.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2603 -3.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2566 -5.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2146 -2.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0547 -1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1522 -2.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5999 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6443 -0.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1628 -2.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9557 -1.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8588 -1.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8317 0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4125 -1.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7444 3.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 5.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 6.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1863 -6.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1863 -7.7229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 -5.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5080 -7.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 -8.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 4.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4503 -3.8556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.4486 -4.8556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.4998 -3.5449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.4970 -5.1630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.1924 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2401 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7699 -6.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2401 -7.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3814 1.3095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.3369 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 -7.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5080 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 3.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 4.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 5.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 8.0670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9556 7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 8.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 8.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 9.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3188 -3.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2066 -4.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6605 -3.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0970 -5.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8065 -2.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2151 -1.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8234 -5.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3899 -6.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6426 0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 0.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3596 1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5433 0.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0196 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7558 -0.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 1.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6987 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9625 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5569 -0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5158 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9711 -6.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8257 -2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8371 -9.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9110 -9.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1047 0.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 2.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4030 3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 4.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4217 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 3.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 4.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 5.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 6.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 5.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 5.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 7.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 8.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 9.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 9.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 9.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 9.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 9.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 52 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 62 1 0 0 0 0 8 34 1 0 0 0 0 9 73 1 0 0 0 0 10 74 1 0 0 0 0 12 40 1 0 0 0 0 14 76 1 0 0 0 0 15 39 1 0 0 0 0 15 79 1 0 0 0 0 17 83 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 52 2 0 0 0 0 22 54 2 0 0 0 0 23 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 1 0 0 0 0 25 44 2 0 0 0 0 26 41 2 0 0 0 0 26 44 1 0 0 0 0 27 41 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 80 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 86 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 36 63 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 43 69 1 0 0 0 0 44 75 1 0 0 0 0 46 47 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 48 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 49 50 1 0 0 0 0 49 87 1 0 0 0 0 49 88 1 0 0 0 0 50 89 1 0 0 0 0 50 90 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 91 1 0 0 0 0 53 92 1 0 0 0 0 53 93 1 0 0 0 0 53 94 1 0 0 0 0 54 55 1 0 0 0 0 55 95 1 0 0 0 0 55 96 1 0 0 0 0 55 97 1 0 0 0 0 M END > 53 > 1 > 1530 > 23 > 9 > 22 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQYdxdIKAgC0RELABUKFoVBCDWBpoyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-methyl-3-oxo-butanethioate > 2-methyl-3-oxobutanethioic acid S-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester > S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methyl-3-oxobutanethioate > S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-methyl-3-oxidanylidene-butanethioate > 3-keto-2-methyl-butanethioic acid S-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester > InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42) > NHNODHRSCRALBF-UHFFFAOYSA-N > -5.2 > 865.151988 > C26H42N7O18P3S > 865.634066 > CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > 406 > 865.151988 > 0 > 55 > 0 > 6 > 0 > 0 > 0 > 1 > 60 > 1 5 255 > 23 35 8 23 36 8 24 36 8 24 37 8 25 35 8 25 44 8 26 41 8 26 44 8 30 56 3 31 57 3 32 58 3 33 59 3 35 37 8 37 41 8 39 64 3 51 91 3 $$$$