Mrv1718010171716182D 57 60 0 0 0 0 999 V2000 -0.9390 3.9031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5498 4.6818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9291 5.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 5.6102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 5.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 3.7734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9854 5.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 5.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 5.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 6.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 3.8483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 3.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 4.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 -0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -1.2219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3296 -1.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -2.1201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5517 -2.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3666 -2.6335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6631 -1.8636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2175 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -1.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -1.7308 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -2.3464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5301 -1.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -3.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -1.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 -3.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -4.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -4.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -5.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -6.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -5.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -4.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 3.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 3.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 3.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 5.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 0.0079 0.0000 K 0 3 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 6 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 6 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 1 0 0 0 32 40 1 1 0 0 0 31 41 1 6 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 CHG 2 36 -1 57 1 M END > DBSALT002576 > drugbank > [K+].[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.K/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);/q;+1/p-1/t29-,31-,32-,33-,34+,35-,36-,38-;/m1./s1 > CJMKTEIIPMBTJB-DXFHJFHKSA-M > C38H50KN3O12S2 > 844.05 > 843.2472979 > 12 > 106 > 83.39704284807695 > 0 > 5 > 0 > 0 > potassium [(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]methyl sulfate > 3.15 > 2.8766613935449494 > -3.95 > 1 > 5 > -1 > 12.487298790313293 > -1.8926325094065168 > 2.2298387814737843 > 224.08999999999997 > 204.607 > 14 > 0 > 9.54e-02 g/l > potassium [(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]methyl sulfate > 0 > DBSALT002576 > Volixibat potassium > DB13914 > Volixibat > 1431935-92-0 > YWU8J6O8J0 $$$$