Mrv0541 02231216452D 52 54 0 0 1 0 999 V2000 1.5234 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 1.0830 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.6420 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 1.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 1.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 0.9915 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.2447 0.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 0.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8483 -0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1000 0.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9243 0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 0.7293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8112 1.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 2.1137 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 2.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 2.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -1.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 -2.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 -2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -2.1842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -3.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -3.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 -4.1258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 0.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6815 -0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 0.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 0.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3328 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 1.2659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9665 2.0893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7588 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8116 0.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 6 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 1 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 M END > DB03182 > drugbank > CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCC[C@H](F)C(O)=O > InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15+,16-,17-,21+/m0/s1 > InChIKey=JYRBBNPCUSRRNJ-MJOCJWJMSA-N > 18 > 69.89007811487537 > 0 > 10 > 811.139195156 > 0 > C23H37FN7O18P3 > 0 > (2S)-4-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}-2-fluorobutanoic acid > -0.59 > -7.274116641086897 > -2.32 > 811.4957 > 1 > 3 > -5 > 1.829990627745297 > 0.8248800615213252 > 4.978989618539054 > 383.8599999999999 > 165.56080000000006 > 20 > 0 > 3.91e+00 g/l > (2S)-4-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}-2-fluorobutanoic acid > 0 > DB03182 > experimental > Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex $$$$