45266541 -OEChem-05191303352D 85 87 0 1 0 0 0 0 0999 V2000 3.6482 7.4864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.8724 -1.6939 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6221 -0.8515 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 12.3369 0.3096 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 14.6254 -3.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9752 -2.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9714 -4.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9295 -1.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 0.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3147 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7696 -0.6992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.8671 -1.5911 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.8777 -1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6705 -1.1589 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.5737 -0.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4593 3.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5465 1.2874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.1273 -0.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 5.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9012 -5.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9012 -7.1423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0889 -5.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2229 -6.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 3.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0889 -8.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 5.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1651 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1634 -4.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2146 -2.9643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2118 -4.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9072 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9549 -5.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4848 -6.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9549 -6.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 1.8900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0518 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8644 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0889 -7.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 2.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2229 -5.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 4.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 5.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 6.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 6.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 7.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 8.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7171 -3.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7163 -3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6024 -2.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5993 -4.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5214 -1.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5382 -4.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1048 -6.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 2.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6659 1.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8898 2.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4135 3.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6774 2.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7344 0.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 0.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6859 -5.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8196 1.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 2.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5520 -8.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6258 -8.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1178 4.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5264 4.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 4.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 3.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 4.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 6.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 6.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 6.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 5.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 8.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 9.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 8.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 1 0 0 0 30 7 1 1 0 0 0 7 58 1 0 0 0 0 8 33 1 0 0 0 0 9 39 1 0 0 0 0 38 14 1 1 0 0 0 14 70 1 0 0 0 0 17 43 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 6 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 37 1 0 0 0 0 24 34 2 0 0 0 0 24 44 1 0 0 0 0 25 42 1 0 0 0 0 25 44 2 0 0 0 0 26 43 1 0 0 0 0 26 45 1 0 0 0 0 26 71 1 0 0 0 0 27 42 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 78 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 6 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 37 1 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 38 43 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 44 69 1 0 0 0 0 45 46 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 46 76 1 0 0 0 0 46 77 1 0 0 0 0 48 49 1 0 0 0 0 48 79 1 0 0 0 0 48 80 1 0 0 0 0 49 81 1 0 0 0 0 49 82 1 0 0 0 0 50 51 1 0 0 0 0 51 83 1 0 0 0 0 51 84 1 0 0 0 0 51 85 1 0 0 0 0 M CHG 4 11 -1 12 -1 15 -1 18 -1 M END > 45266541 > 1 > 1350 > 22 > 5 > 19 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWBpAyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-3-yl] phosphate > [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-(acetylthio)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-3-oxolanyl] phosphate > [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-ethanoylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate > [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-(acetylthio)ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-5-adenin-9-yl-4-hydroxy-tetrahydrofuran-3-yl] phosphate > InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1 > ZSLZBFCDCINBPY-ZSJPKINUSA-J > -5.9 > 805.094474 > C23H34N7O17P3S-4 > 805.539046 > CC(=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(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O > 400 > 805.094474 > -4 > 51 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 38 14 5 32 22 6 22 34 8 22 35 8 23 35 8 23 37 8 24 34 8 24 44 8 25 42 8 25 44 8 31 33 6 34 37 8 37 42 8 29 6 5 30 7 5 $$$$