Mrv1572004221606172D 72 77 0 0 1 0 999 V2000 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 15 13 2 0 0 0 0 16 14 2 0 0 0 0 25 7 1 0 0 0 0 25 13 1 0 0 0 0 25 19 2 0 0 0 0 26 8 1 0 0 0 0 26 14 1 0 0 0 0 26 20 2 0 0 0 0 27 9 1 0 0 0 0 27 17 2 0 0 0 0 27 21 1 0 0 0 0 28 10 1 0 0 0 0 28 18 2 0 0 0 0 28 22 1 0 0 0 0 29 11 2 0 0 0 0 29 17 1 0 0 0 0 30 12 2 0 0 0 0 30 18 1 0 0 0 0 31 19 1 0 0 0 0 31 29 1 0 0 0 0 32 20 1 0 0 0 0 32 30 1 0 0 0 0 33 15 1 0 0 0 0 33 31 2 0 0 0 0 34 16 1 0 0 0 0 34 32 2 0 0 0 0 35 23 1 1 0 0 0 36 24 1 1 0 0 0 37 21 1 0 0 0 0 38 22 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 23 1 0 0 0 0 48 24 1 0 0 0 0 49 37 2 0 0 0 0 50 37 1 0 0 0 0 51 38 2 0 0 0 0 52 38 1 0 0 0 0 39 53 1 6 0 0 0 40 54 1 6 0 0 0 41 55 1 6 0 0 0 42 56 1 6 0 0 0 43 57 1 1 0 0 0 44 58 1 1 0 0 0 59 33 1 0 0 0 0 45 59 1 6 0 0 0 60 34 1 0 0 0 0 46 60 1 6 0 0 0 61 35 1 0 0 0 0 61 45 1 0 0 0 0 62 36 1 0 0 0 0 62 46 1 0 0 0 0 35 63 1 6 0 0 0 36 64 1 6 0 0 0 39 65 1 1 0 0 0 40 66 1 1 0 0 0 41 67 1 6 0 0 0 42 68 1 6 0 0 0 43 69 1 6 0 0 0 44 70 1 6 0 0 0 45 71 1 1 0 0 0 46 72 1 1 0 0 0 M END > DB06197 > drugbank > [H][C@]1(CO)O[C@]([H])(OC2=C(C=C(CCCCCCC3=CC(=C(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]4([H])O)C=C3)C3=CC=CC(CC(O)=O)=C3)C=C2)C2=CC=CC(CC(O)=O)=C2)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1 > RYWCQJDEHXJHRI-XJMXIVSISA-N > C46H54O16 > 862.922 > 862.341185659 > 16 > 116 > 89.84316504367362 > 0 > 10 > 0 > 0 > 2-(5'-{6-[3'-(carboxymethyl)-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid > 2.51 > 3.714563640666666 > -4.72 > 1 > 6 > -2 > 4.4528881967943565 > 3.8508282132067055 > -3.648395350150877 > 273.35999999999996 > 219.93840000000014 > 19 > 0 > 1.66e-02 g/l > (5'-{6-[3'-(carboxymethyl)-6-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl]hexyl}-2'-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-yl)acetic acid > 0 > DB06197 > investigational > Bimosiamose > Bimosiamose > Bimosiamose disodium $$$$