Marvin 10241210362D 46 49 0 0 0 0 999 V2000 16.2247 -4.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9393 -5.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5102 -5.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 -4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4039 -4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 -5.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0014 -4.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3001 -5.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0014 -3.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 -4.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8843 -5.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -6.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5854 -6.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3000 -6.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8056 -3.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0997 -4.9765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 -5.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0995 -6.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8464 -7.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 -6.3557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -6.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 -5.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -5.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -7.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 -7.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -7.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -5.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -4.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -4.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -4.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -4.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 -3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8015 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 -2.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7083 -6.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0107 -6.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7303 -7.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4279 -7.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4224 -6.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 4 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 7 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 M END > CHEBI:70746 > dabigatran etexilate > An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-β-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. > 3 > ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate > dabigatran etexilate > C34H41N7O5 > 627.73320 > 627.31692 > 0 > CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 > InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) > KSGXQBZTULBEEQ-UHFFFAOYSA-N > 211915-06-9 > 15496119 > 211915-06-9 > D07144 > 21265583; 21429525; 21542663; 21748501; 21859976; 21881389; 22252796; 22276081; 22298812; 22318514; 22348256; 22422743; 22431533; 22488474; 22536678; 22552763; 22563715; 22564134; 22669799; 22782539; 22803489; 22995531; 23476049 $$$$