317 -OEChem-05251307532D 84 86 0 1 0 0 0 0 0999 V2000 2.6062 8.0020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8304 -1.1783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5801 -0.3359 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.2950 0.8253 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.5835 -3.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9332 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9294 -4.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8875 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 -0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8251 -1.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2727 0.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 1.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8357 -1.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6285 -0.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5317 -0.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 1.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 4.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0854 -0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 6.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8592 -5.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8592 -6.6267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -4.8220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1809 -6.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 3.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -7.8220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 5.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1232 -2.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.1214 -3.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.1726 -2.4487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.1698 -4.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.8653 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9130 -5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4428 -5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9130 -6.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 2.4057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0098 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2416 3.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -6.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1809 -5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 4.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 5.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 7.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8798 -3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9870 -4.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3333 -2.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7698 -4.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4794 -1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8880 -0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4963 -4.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0628 -5.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3155 1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6239 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0325 2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3716 3.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 3.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 1.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 0.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4286 1.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1886 -1.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2298 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 -5.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4986 -1.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 3.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5100 -8.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5839 -8.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 4.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 5.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0945 1.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 4.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 4.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 5.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 6.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 7.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 6.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 6.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 1 84 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 15 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 19 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 55 1 0 0 0 0 8 32 1 0 0 0 0 9 67 1 0 0 0 0 10 66 1 0 0 0 0 12 38 1 0 0 0 0 14 37 1 0 0 0 0 14 69 1 0 0 0 0 15 70 1 0 0 0 0 17 76 1 0 0 0 0 18 42 2 0 0 0 0 20 46 2 0 0 0 0 21 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 34 2 0 0 0 0 22 36 1 0 0 0 0 23 33 1 0 0 0 0 23 43 2 0 0 0 0 24 41 2 0 0 0 0 24 43 1 0 0 0 0 25 42 1 0 0 0 0 25 44 1 0 0 0 0 25 71 1 0 0 0 0 26 41 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 79 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 36 2 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 43 68 1 0 0 0 0 44 45 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 45 46 1 0 0 0 0 45 77 1 0 0 0 0 45 78 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 82 1 0 0 0 0 48 83 1 0 0 0 0 M END > 317 > 1 > 1270 > 21 > 10 > 18 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxSoQQdxdIKAgC0REKABUKFoVBCDWBpAyEAeRAgPFgLTACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate > [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate > [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate > [[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate > [(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl] [3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butyl] hydrogen phosphate > InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) > RGJOEKWQDUBAIZ-UHFFFAOYSA-N > -5.8 > 767.115209 > C21H36N7O16P3S > 767.534126 > 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)NCCS)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)NCCS)O > 348 > 767.115209 > 0 > 48 > 0 > 5 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 21 33 8 21 34 8 22 34 8 22 36 8 23 33 8 23 43 8 24 41 8 24 43 8 28 49 3 29 50 3 30 51 3 31 52 3 33 36 8 36 41 8 37 57 3 $$$$