6440013 -OEChem-05092423372D 101104 0 1 0 0 0 0 0999 V2000 21.4481 2.4300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 2.8316 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.5918 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.7699 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 4.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.6655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.1380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.3300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 3.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6011 4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5139 3.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.8692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1072 3.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1476 1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2251 4.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8704 1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5373 4.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1827 2.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8899 4.2921 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 12 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 13 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 66 1 0 0 0 0 8 34 1 0 0 0 0 9 77 1 0 0 0 0 10 78 1 0 0 0 0 13 40 1 0 0 0 0 14 80 1 0 0 0 0 39 15 1 6 0 0 0 15 83 1 0 0 0 0 17 87 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 59 1 0 0 0 0 22101 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 81 1 0 0 0 0 27 82 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 84 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 90 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 1 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 36 67 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 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 79 1 0 0 0 0 46 47 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 48 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 49 50 1 0 0 0 0 49 91 1 0 0 0 0 49 92 1 0 0 0 0 50 93 1 0 0 0 0 50 94 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 95 1 0 0 0 0 53 54 1 0 0 0 0 53 96 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 97 1 0 0 0 0 56 58 2 0 0 0 0 56 98 1 0 0 0 0 57 59 2 0 0 0 0 57 99 1 0 0 0 0 58 59 1 0 0 0 0 58100 1 0 0 0 0 M END > 6440013 > 1 > 1620 > 23 > 10 > 22 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQQCCAADhzl3wa39r/MFxioQydzdIKCgC0xMLAJ2KFuXNiLfjrC2VKedAgv1hP7mafy8AIPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate > (E)-3-(4-hydroxyphenyl)-2-propenethioic 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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate > 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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate > 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] (E)-3-(4-hydroxyphenyl)prop-2-enethioate > (E)-3-(4-hydroxyphenyl)prop-2-enethioic 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/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1 > DMZOKBALNZWDKI-MATMFAIHSA-N > -3.9 > 913.15198968 > C30H42N7O18P3S > 913.7 > 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)C=CC4=CC=C(C=C4)O)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)/C=C/C4=CC=C(C=C4)O)O > 409 > 913.15198968 > 0 > 59 > 5 > 0 > 1 > 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 54 55 8 54 56 8 55 57 8 56 58 8 57 59 8 58 59 8 30 6 6 31 7 6 $$$$