439173 -OEChem-05221316502D 95 97 0 1 0 0 0 0 0999 V2000 4.5703 6.9058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7945 -2.2745 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5442 -1.4321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.2590 -0.2709 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 15.5475 -4.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8973 -3.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8935 -5.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8516 -2.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6917 -1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7892 -2.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2368 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2813 -0.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7998 -2.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5926 -1.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4958 -1.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4686 0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0494 -1.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3814 3.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 5.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 6.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8233 -6.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8233 -7.7229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0110 -5.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1450 -7.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0110 -8.9182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7332 2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 4.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0872 -3.8556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0855 -4.8556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1367 -3.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1339 -5.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8294 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8770 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4069 -6.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8770 -7.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0183 1.3095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9739 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0110 -7.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2057 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7865 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1450 -6.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4258 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 3.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 4.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 5.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 8.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 8.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9913 -3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6384 -4.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5245 -3.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5716 -5.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4435 -2.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8521 -1.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4604 -5.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0269 -6.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2089 0.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5880 0.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9966 1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8119 1.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3357 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5995 2.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1803 0.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6565 -0.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3927 -0.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1527 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1939 -0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6081 -6.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4627 -2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 0.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4741 -9.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5480 -9.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3175 2.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 4.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0586 0.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 3.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4253 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 4.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 5.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 6.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 5.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 5.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 8.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 8.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 8.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 7.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 9.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 9.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 9.0376 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 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 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 60 1 0 0 0 0 8 33 1 0 0 0 0 9 72 1 0 0 0 0 10 71 1 0 0 0 0 12 39 1 0 0 0 0 14 74 1 0 0 0 0 15 38 1 0 0 0 0 15 75 1 0 0 0 0 17 81 1 0 0 0 0 19 44 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 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 40 1 0 0 0 0 25 43 2 0 0 0 0 26 40 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 78 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 84 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 6 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 35 61 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 44 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 43 73 1 0 0 0 0 45 46 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 46 47 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 48 49 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 49 87 1 0 0 0 0 49 88 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 89 1 0 0 0 0 51 90 1 0 0 0 0 52 53 1 0 0 0 0 52 91 1 0 0 0 0 52 92 1 0 0 0 0 53 93 1 0 0 0 0 53 94 1 0 0 0 0 53 95 1 0 0 0 0 M END > 439173 > 1 > 1410 > 22 > 9 > 22 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxioQQdxdIKAgC0RELABUKFoVBCDWBpgyEAeRAgPFgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-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] butanethioate > butanethioic acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-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-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-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] butanethioate > butanethioic acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-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/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1 > CRFNGMNYKDXRTN-XBTRWLRFSA-N > -4.8 > 837.157074 > C25H42N7O17P3S > 837.623966 > CCCC(=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 > CCCC(=O)SCCNC(=O)CCNC(=O)C(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 > 389 > 837.157074 > 0 > 53 > 4 > 1 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 38 15 3 32 22 6 22 34 8 22 35 8 23 35 8 23 36 8 24 34 8 24 43 8 25 40 8 25 43 8 31 33 6 34 36 8 36 40 8 29 6 5 30 7 5 $$$$