123909 -OEChem-05042421152D 95 97 0 1 0 0 0 0 0999 V2000 21.4481 2.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.0224 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.7827 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.9607 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1866 1.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.5209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.7989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 23.0682 3.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6050 3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6849 3.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0044 4.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4515 3.7298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4598 2.7238 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 6 0 0 0 32 7 1 6 0 0 0 7 62 1 0 0 0 0 8 35 1 0 0 0 0 9 73 1 0 0 0 0 10 74 1 0 0 0 0 12 41 1 0 0 0 0 14 76 1 0 0 0 0 40 15 1 6 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 1 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 2 0 0 0 0 26 45 1 0 0 0 0 27 42 1 0 0 0 0 27 45 2 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 1 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 1 0 0 0 0 37 63 1 0 0 0 0 38 42 2 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 67 1 0 0 0 0 43 68 1 0 0 0 0 43 69 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 44 72 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 55 1 0 0 0 0 53 91 1 0 0 0 0 54 92 1 0 0 0 0 54 93 1 0 0 0 0 54 94 1 0 0 0 0 M END > 123909 > 1 > 1530 > 24 > 10 > 22 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH+L/MFxioQQfxfIKAgC0RELABUKFoVBCDWB5oyEAeRAgPNgLzACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 3-[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]-2-methyl-3-oxo-propanoic acid > 3-[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]-2-methyl-3-oxopropanoic acid > 3-[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]-2-methyl-3-oxopropanoic acid > 3-[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]-2-methyl-3-oxopropanoic acid > 3-[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]-2-methyl-3-oxidanylidene-propanoic acid > 3-[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]-3-keto-2-methyl-propionic acid > InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1 > MZFOKIKEPGUZEN-FBMOWMAESA-N > -5.4 > 867.13125424 > C25H40N7O19P3S > 867.6 > CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O > CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O > 426 > 867.13125424 > 0 > 55 > 5 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 40 15 6 34 24 5 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 5 36 38 8 38 42 8 53 54 3 31 6 6 32 7 6 $$$$