Mrv1718010261720092D 68 70 0 0 1 0 999 V2000 2.1434 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -6.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -6.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8545 0.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -0.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 0.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -1.2777 0.0000 H 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 2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -2.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0358 -1.7198 0.0000 H 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 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 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 4.6993 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -3.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -1.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 -1.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -2.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -1.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -2.8594 0.0000 H 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 5.6814 -1.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -0.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -1.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -1.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 16 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 30 28 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 6 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 39 36 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 60 39 1 0 0 0 0 19 60 1 0 0 0 0 60 27 1 0 0 0 0 60 61 1 1 0 0 0 21 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 11 66 1 0 0 0 0 3 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 M END > DBMET01745 > drugbank > [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])=C([H])C3=C([H])[C@](O)(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H] > InChI=1S/C25H38O6/c1-6-24(3,4)23(28)31-20-14-25(5,29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3/t15-,17+,18+,19-,20-,22-,25+/m0/s1 > WJKSTNFUSXHVRJ-ZEUMIXTGSA-N > C25H38O6 > 434.573 > 434.266838944 > 4 > 69 > 48.48702200947777 > 1 > 2 > 0 > 1 > (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate > 3.39 > 3.1481537153333323 > -4.25 > 1 > 3 > 0 > 15.078844035203922 > 14.41284156587355 > -2.8361812244930835 > 93.06 > 119.24489999999997 > 7 > 1 > 2.44e-02 g/l > (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl 2,2-dimethylbutanoate > 0 > DBMET01745 > 6'-beta-Hydroxysimvastatin > 5KRT0D2FNQ $$$$