Mrv1718010171716192D 56 60 0 0 0 0 999 V2000 -3.8654 -1.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6087 -1.7310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7922 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -3.1803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -3.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -1.7310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1513 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -4.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -3.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -4.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 -3.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -1.3051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -1.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -0.5777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5299 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -0.3647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0520 0.4510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2840 0.7524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6390 0.2380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9429 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -0.2963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 0.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -1.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 0.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 1.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 3.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 4.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 4.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 2.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -0.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3231 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9184 -2.3024 0.0000 C 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 5 8 2 0 0 0 0 6 5 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 2 0 0 0 0 4 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 25 1 1 0 0 0 27 28 1 0 0 0 0 32 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 2 0 0 0 0 30 39 1 6 0 0 0 32 40 1 6 0 0 0 31 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 2 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 7 49 1 1 0 0 0 1 50 1 6 0 0 0 2 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 2 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > DB13914 > drugbank > [H][C@@]1([C@@H](O)[C@](CC)(CCCC)CS(=O)(=O)C2=CC=C(C=C12)N(C)C)C1=CC=CC(NC(=O)N[C@@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OCC3=CC=CC=C3)[C@H]2O)=C1 > InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1 > ULVBLFBUTQMAGZ-RTNCXNSASA-N > C38H51N3O12S2 > 805.96 > 805.291416442 > 12 > 106 > 83.76834772818815 > 0 > 6 > 0 > 0 > {[(2R,3R,4S,5R,6R)-4-(benzyloxy)-6-[({3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid > 1.98 > 2.8766613935449494 > -3.84 > 1 > 5 > -1 > 12.487298790313293 > -1.8926325094065168 > 2.2298387814737843 > 221.25999999999996 > 205.7287 > 14 > 0 > 1.15e-01 g/l > [(2R,3R,4S,5R,6R)-4-(benzyloxy)-6-[({3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl}carbamoyl)amino]-3,5-dihydroxyoxan-2-yl]methoxysulfonic acid > 0 > DB13914 > experimental; investigational > Volixibat > Volixibat > Volixibat potassium $$$$