869 -OEChem-06201307122D 92 94 0 1 0 0 0 0 0999 V2000 5.1765 6.8408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4007 -2.3395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.1504 -1.4971 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.8653 -0.3359 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 16.1538 -4.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5035 -3.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4997 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4578 -2.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2979 -1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3954 -2.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8431 -0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8875 -0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4060 -2.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1988 -1.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9541 0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1020 -1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0749 0.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6557 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9876 2.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 6.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 9.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 7.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4295 -6.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4295 -7.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6172 -5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7512 -7.4832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6172 -8.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3394 2.4057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 4.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6935 -3.9206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.6917 -4.9206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7430 -3.6099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7402 -5.2279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.4356 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4833 -6.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0131 -6.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4833 -7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6023 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6245 1.2445 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.5801 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6172 -7.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8119 2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3927 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7512 -6.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 3.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 4.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 5.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 5.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 7.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 8.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 8.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5620 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4498 -4.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9037 -3.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3402 -5.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0497 -2.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4583 -2.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0666 -5.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6331 -6.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 0.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1942 0.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6028 1.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7865 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2628 -0.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9990 -0.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4182 1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9419 2.6189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2057 2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8001 -0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7590 -2.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2143 -6.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0689 -2.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 0.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0803 -9.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1542 -9.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9237 1.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6461 3.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0547 3.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6649 0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 3.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0315 2.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 4.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 5.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 6.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 5.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 5.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 8.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 8.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.2932 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 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 61 1 0 0 0 0 8 35 1 0 0 0 0 9 72 1 0 0 0 0 10 73 1 0 0 0 0 12 41 1 0 0 0 0 14 75 1 0 0 0 0 15 40 1 0 0 0 0 15 76 1 0 0 0 0 17 82 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 54 1 0 0 0 0 22 92 1 0 0 0 0 23 54 2 0 0 0 0 24 34 1 0 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 79 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 85 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 38 2 0 0 0 0 37 62 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 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 44 66 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 45 74 1 0 0 0 0 47 48 1 0 0 0 0 47 80 1 0 0 0 0 47 81 1 0 0 0 0 48 49 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 50 51 1 0 0 0 0 50 86 1 0 0 0 0 50 87 1 0 0 0 0 51 88 1 0 0 0 0 51 89 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 90 1 0 0 0 0 53 91 1 0 0 0 0 M END > 869 > 1 > 1490 > 24 > 10 > 22 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH+L/MFxioQQfxfIKAgC0RELABUKFoVBCDWB5oyEAeRAgPNgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 3-[2-[3-[[4-[[[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]-3-oxo-propanoic acid > 3-[2-[[3-[[4-[[[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]-3-oxopropanoic acid > 3-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid > 3-[2-[3-[[4-[[[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]-3-oxidanylidene-propanoic acid > 3-[2-[3-[[4-[[(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]-3-keto-propionic acid > InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41) > LTYOQGRJFJAKNA-UHFFFAOYSA-N > -5.9 > 853.115603 > C24H38N7O19P3S > 853.580306 > 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)CC(=O)O)O > 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)CC(=O)O)O > 426 > 853.115603 > 0 > 54 > 0 > 5 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 24 36 8 24 37 8 25 37 8 25 38 8 26 36 8 26 45 8 27 42 8 27 45 8 31 55 3 32 56 3 33 57 3 34 58 3 36 38 8 38 42 8 40 63 3 $$$$