9547261 -OEChem-01051815263D 75 77 0 1 0 0 0 0 0999 V2000 6.7403 0.5370 1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4472 0.0948 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 2.3065 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 -1.4429 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0882 -0.9671 0.4519 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1990 -0.9851 1.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7764 0.4172 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 0.4505 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -2.9726 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.9321 -0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6356 -1.3376 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.7594 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -3.4031 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -2.8215 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -2.3239 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -0.4065 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -0.4630 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 0.7049 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -0.8471 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 1.2933 0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0317 0.0285 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 1.2793 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4413 -0.4030 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 2.7124 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 1.4628 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 0.4589 -0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5231 2.3652 -0.3653 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9723 1.9479 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 2.1670 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0513 -0.1200 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 1.9589 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -1.6296 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -1.5523 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.2424 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 0.5551 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.7683 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 1.1687 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -3.4708 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -3.3656 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -0.2666 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -0.8804 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 0.3175 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -1.1828 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -4.4980 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 -3.1043 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -3.3276 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -3.1270 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -2.3742 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -3.1097 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 -2.5534 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.9876 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 0.5790 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 1.2573 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -1.8826 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4705 1.6921 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4845 -1.4558 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0490 -0.3455 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 3.3618 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 3.1805 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 2.6916 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5876 0.2583 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 3.4107 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 0.6402 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5991 2.1657 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3857 2.5344 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3028 2.1630 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 1.8152 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 3.2092 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -0.7680 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 -0.0672 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -0.5996 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 3.0314 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 1.3343 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8350 0.6516 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 2.6084 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 63 1 0 0 0 0 2 26 1 0 0 0 0 2 74 1 0 0 0 0 3 27 1 0 0 0 0 3 75 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 M END > DB06117 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ODZFJAXAEXQSKL-WRJREGAQSA-N/SDF?record_type=3d > CC(C)[C@](C)(O)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C > InChI=1S/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9+,22-10-/t19-,23-,24-,25+,26+,27-,28-/m1/s1 > ODZFJAXAEXQSKL-WRJREGAQSA-N > C28H44O3 > 428.657 > 428.329045277 > 3 > 75 > 52.28571465133505 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.48 > 4.587653356333335 > -4.77 > 0 > 3 > 0 > 15.288747760728633 > 14.392873609816359 > -1.1219434194870281 > 60.69 > 131.88969999999998 > 5 > 1 > 7.26e-03 g/l > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 0 $$$$