23724726 -OEChem-04242416282D 114117 0 1 0 0 0 0 0999 V2000 21.4481 1.3648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.7664 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 0.5267 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 0.7047 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6712 1.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -0.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 2.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 1.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 1.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 -0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 -0.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 1.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 1.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 2.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 0.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 0.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 1.1346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9507 1.6331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2900 0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2844 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6927 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.0729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 -0.7351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 -0.2378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9712 3.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0775 4.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2695 4.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 0.0662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3757 5.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0524 1.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5299 1.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6733 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2890 -0.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1544 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8737 -0.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 2.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 1.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4384 2.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -1.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 0.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 0.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4722 2.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6443 4.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6738 4.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9967 4.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 0.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -0.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 1.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 1.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 1.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 1.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 1.6405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 -0.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -1.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -0.6915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 1.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 1.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9922 5.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4416 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7592 5.6763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -0.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 -0.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -1.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 -0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 -0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -0.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 2.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 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 14 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 37 6 1 6 0 0 0 7 34 2 0 0 0 0 38 8 1 6 0 0 0 8 80 1 0 0 0 0 9 41 1 0 0 0 0 10 43 2 0 0 0 0 11 98 1 0 0 0 0 12 99 1 0 0 0 0 15 53 1 0 0 0 0 16104 1 0 0 0 0 18 52 1 0 0 0 0 18108 1 0 0 0 0 19114 1 0 0 0 0 21 59 2 0 0 0 0 22 62 2 0 0 0 0 40 23 1 1 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 45 2 0 0 0 0 24 47 1 0 0 0 0 25 44 2 0 0 0 0 25 58 1 0 0 0 0 26 51 1 0 0 0 0 26 58 2 0 0 0 0 27 51 1 0 0 0 0 27105 1 0 0 0 0 27106 1 0 0 0 0 28 56 1 0 0 0 0 28 62 1 0 0 0 0 28107 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29109 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 6 0 0 0 30 63 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 6 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 35 43 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 42 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 1 0 0 0 0 38 74 1 0 0 0 0 39 41 1 1 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 46 2 0 0 0 0 42 79 1 0 0 0 0 44 47 1 0 0 0 0 45 81 1 0 0 0 0 46 48 1 0 0 0 0 46 82 1 0 0 0 0 47 51 2 0 0 0 0 48 57 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 49 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 50 85 1 0 0 0 0 50 86 1 0 0 0 0 52 59 1 0 0 0 0 52 87 1 0 0 0 0 53 88 1 0 0 0 0 53 89 1 0 0 0 0 54 90 1 0 0 0 0 54 91 1 0 0 0 0 54 92 1 0 0 0 0 55 93 1 0 0 0 0 55 94 1 0 0 0 0 55 95 1 0 0 0 0 56 96 1 0 0 0 0 56 97 1 0 0 0 0 57101 1 0 0 0 0 57102 1 0 0 0 0 57103 1 0 0 0 0 58100 1 0 0 0 0 60 61 1 0 0 0 0 60110 1 0 0 0 0 60111 1 0 0 0 0 61 62 1 0 0 0 0 61112 1 0 0 0 0 61113 1 0 0 0 0 M END > 23724726 > 1 > 1750 > 23 > 9 > 25 > AAADcfB/vgNAAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQadzdIKAgC0xELAJWKFoVBiDWBpgyUAeRAgPlgL7ACP6uoKvgAAAAAAAAAAAAAAAAAAAAAAACAAAAA== > 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] 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioate > 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioic 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] 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioate > 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] 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioate > 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] 2-[(1R,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioate > 2-[(1R,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]ethanethioic 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/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1 > WQKKCPPNDKSAIU-GEMOIUKOSA-N > -3.8 > 959.23024000 > C33H52N7O18P3S > 959.8 > CCC=CCC1C(CCC1=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O > CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O > 406 > 959.23024000 > 0 > 62 > 6 > 1 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 52 18 3 40 23 5 23 44 8 23 45 8 24 45 8 24 47 8 25 44 8 25 58 8 26 51 8 26 58 8 30 35 6 31 36 6 39 41 5 44 47 8 47 51 8 37 6 6 38 8 6 $$$$