54454 -OEChem-10151816463D 68 70 0 1 0 0 0 0 0999 V2000 2.0116 -0.6918 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.4901 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.4480 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.2230 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.7153 2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 1.6344 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1863 1.4685 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8174 0.3016 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2405 2.8400 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5322 2.3703 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 0.7189 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 0.4859 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.0766 1.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8158 2.1060 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 0.4805 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.6279 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 3.3923 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 3.7111 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -0.2860 -0.3662 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0896 -0.0072 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.5594 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.9297 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -1.1849 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -2.9027 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 -0.2746 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 0.3108 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -3.0654 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -4.2618 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -2.3355 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -3.5601 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 2.2783 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.8606 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.0445 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 2.6500 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 1.2574 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -0.2625 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 1.2126 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -0.3908 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.5751 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.6596 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.4313 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -0.0763 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 4.4236 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.9943 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 3.2542 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 4.6823 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 3.9068 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -1.2320 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.9338 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -0.2031 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 0.3456 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.2280 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.3750 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -1.3616 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.5743 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 -0.8300 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -2.1033 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.7583 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -4.1654 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -4.9888 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -4.6825 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -2.2950 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -1.3401 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -2.9829 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -3.0099 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -4.5678 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -2.8941 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -3.5987 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > DB00641 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RYMZZMVNJRMUDD-HGQWONQESA-N/SDF?record_type=3d > [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC > InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 > RYMZZMVNJRMUDD-HGQWONQESA-N > C25H38O5 > 418.5662 > 418.271924326 > 3 > 68 > 47.878820231510396 > 1 > 1 > 0 > 1 > (1S,3R,7S,8S,8aR)-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 > 4.51 > 4.458201216333332 > -4.53 > 1 > 3 > 0 > 14.914537666911102 > -2.8361812244930835 > 72.83 > 117.68339999999996 > 7 > 1 > 1.22e-02 g/l > simvastatin > 0 $$$$