92133 -OEChem-05251321272D 95 97 0 1 0 0 0 0 0999 V2000 5.7387 6.5060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.9628 -2.6743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.7126 -1.8319 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 14.4274 -0.6707 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 16.7159 -4.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0656 -3.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0619 -5.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0199 -2.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8600 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9575 -2.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4052 -0.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4496 -0.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9681 -2.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7610 -2.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5163 0.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6641 -1.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6370 0.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2178 -1.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5497 2.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 4.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 5.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 9.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 9.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9916 -6.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9916 -8.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1794 -6.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3134 -7.8180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1794 -9.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9015 2.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 4.3932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2556 -4.2554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2539 -5.2554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3051 -3.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3023 -5.5628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9977 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0454 -6.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5752 -7.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0454 -7.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1645 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1867 0.9097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1422 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1794 -8.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3741 1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9549 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3134 -6.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8793 1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5941 3.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 4.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 5.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 5.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 6.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 7.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 7.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 8.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1597 -3.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8068 -4.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6929 -3.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6898 -5.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6118 -2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0204 -2.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6287 -5.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1952 -7.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5804 1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7564 0.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1650 1.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3486 -0.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8249 -0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5611 -0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9803 1.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5040 2.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7678 1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3211 -3.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3622 -1.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7764 -6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6310 -2.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6424 -9.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7163 -9.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9100 0.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4859 1.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2083 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6168 3.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2270 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0022 3.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5936 2.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 3.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6379 5.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 5.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 5.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 4.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 7.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 8.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 7.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 7.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 52 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 33 1 0 0 0 0 5 34 1 0 0 0 0 31 6 1 1 0 0 0 32 7 1 1 0 0 0 7 62 1 0 0 0 0 8 35 1 0 0 0 0 9 74 1 0 0 0 0 10 73 1 0 0 0 0 12 41 1 0 0 0 0 14 76 1 0 0 0 0 40 15 1 1 0 0 0 15 79 1 0 0 0 0 17 83 1 0 0 0 0 19 46 2 0 0 0 0 20 49 2 0 0 0 0 21 52 2 0 0 0 0 22 55 1 0 0 0 0 22 95 1 0 0 0 0 23 55 2 0 0 0 0 34 24 1 6 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 37 2 0 0 0 0 25 38 1 0 0 0 0 26 36 1 0 0 0 0 26 45 2 0 0 0 0 27 42 2 0 0 0 0 27 45 1 0 0 0 0 28 42 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 80 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 86 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 6 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 37 63 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 46 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 45 75 1 0 0 0 0 47 48 1 0 0 0 0 47 81 1 0 0 0 0 47 82 1 0 0 0 0 48 49 1 0 0 0 0 48 84 1 0 0 0 0 48 85 1 0 0 0 0 50 51 1 0 0 0 0 50 87 1 0 0 0 0 50 88 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 53 54 1 0 0 0 0 53 91 1 0 0 0 0 53 92 1 0 0 0 0 54 55 1 0 0 0 0 54 93 1 0 0 0 0 54 94 1 0 0 0 0 M END > 92133 > 1 > 1510 > 24 > 10 > 23 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH+L/MFxioQQfxfIKAgC0RELABUKFoVBCDWBpgyEAeRAgPFgLzACDzMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 4-[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]ethylsulfanyl]-4-oxo-butanoic acid > 4-[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]ethylthio]-4-oxobutanoic acid > 4-[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]ethylsulfanyl]-4-oxobutanoic acid > 4-[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]ethylsulfanyl]-4-oxidanylidene-butanoic acid > 4-[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]ethylthio]-4-keto-butyric acid > InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1 > VNOYUJKHFWYWIR-ITIYDSSPSA-N > -6.2 > 867.131253 > C25H40N7O19P3S > 867.606886 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O > CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O > 426 > 867.131253 > 0 > 55 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 40 15 5 34 24 6 24 36 8 24 37 8 25 37 8 25 38 8 26 36 8 26 45 8 27 42 8 27 45 8 33 35 6 36 38 8 38 42 8 31 6 5 32 7 5 $$$$