11966295 -OEChem-04232403382D 97100 0 1 0 0 0 0 0999 V2000 21.4481 2.6080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.0097 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.7699 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.9480 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1866 1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.4874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.0054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.3019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.3094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0682 3.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8782 4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.8837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 0.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5022 4.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4598 2.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8145 4.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2933 4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7526 1.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 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 30 6 1 6 0 0 0 31 7 1 6 0 0 0 7 64 1 0 0 0 0 8 34 1 0 0 0 0 9 75 1 0 0 0 0 10 76 1 0 0 0 0 12 40 1 0 0 0 0 14 78 1 0 0 0 0 39 15 1 6 0 0 0 15 81 1 0 0 0 0 17 85 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 51 2 0 0 0 0 22 53 1 0 0 0 0 22 97 1 0 0 0 0 33 23 1 1 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 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 82 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 88 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 1 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 36 65 1 0 0 0 0 37 41 2 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 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 44 77 1 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 47 48 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 49 50 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 53 55 2 0 0 0 0 54 56 1 0 0 0 0 54 93 1 0 0 0 0 55 57 1 0 0 0 0 55 94 1 0 0 0 0 56 57 2 0 0 0 0 56 95 1 0 0 0 0 57 96 1 0 0 0 0 M END > 11966295 > 1 > 1550 > 23 > 10 > 21 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQQCCAADhzl3wa39r/MFxioQydzdIKCgC01MLAJ2KFuXNiLfj7i3VKedUgv9hP7maf6+CKPAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== > S-[2-[3-[[(2R)-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] 2-hydroxybenzenecarbothioate > 2-hydroxybenzenecarbothioic acid S-[2-[[3-[[(2R)-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-[[(2R)-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] 2-hydroxybenzenecarbothioate > S-[2-[3-[[(2R)-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] 2-hydroxybenzenecarbothioate > S-[2-[3-[[(2R)-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] 2-oxidanylbenzenecarbothioate > 2-hydroxythiobenzoic acid S-[2-[3-[[(2R)-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/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 > YTKKDFTVSNSVEE-TYHXJLICSA-N > -3.8 > 887.13633962 > C28H40N7O18P3S > 887.6 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4O)O > 409 > 887.13633962 > 0 > 57 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 39 15 6 33 23 5 23 35 8 23 36 8 24 36 8 24 37 8 25 35 8 25 44 8 26 41 8 26 44 8 32 34 5 35 37 8 37 41 8 52 53 8 52 54 8 53 55 8 54 56 8 55 57 8 56 57 8 30 6 6 31 7 6 $$$$