25221209 -OEChem-10261720093D 69 71 0 1 0 0 0 0 0999 V2000 -1.8202 -0.7752 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 1.5886 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 0.5311 -0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 -2.3952 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -2.3609 -1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 0.8153 -2.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.5716 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0227 1.4099 0.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6788 0.2429 -1.0021 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3967 2.7782 1.2309 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3947 2.2733 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 0.6940 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 0.4236 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 0.9630 -0.9173 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6826 1.9905 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 0.4583 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 3.5358 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 3.2844 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 3.6812 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -0.2747 0.3351 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9008 -0.1620 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -0.5466 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -2.0524 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -1.1365 0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7496 -3.0519 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.1967 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 0.3849 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -4.0948 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -3.7754 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 -2.2913 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -3.5129 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 2.2384 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 0.7808 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -0.0358 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 2.5835 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -0.2861 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 1.2565 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 1.1146 -2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -0.5235 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 2.5198 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.4089 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -0.1217 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 4.3220 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 3.8644 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 3.8835 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 3.2469 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 4.6481 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -1.2198 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 -0.8990 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.2351 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -0.6552 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -1.2400 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 0.3835 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 0.9169 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 -1.3127 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9318 -0.7196 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 0.6551 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -4.8216 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -4.6620 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -4.4751 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -4.3426 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -3.0599 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 -2.9933 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 -1.5979 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -1.7150 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -2.7517 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -2.8513 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 -2.9792 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -4.3240 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 66 1 0 0 0 0 5 23 2 0 0 0 0 6 27 2 0 0 0 0 7 8 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 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > DBMET01745 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WJKSTNFUSXHVRJ-ZEUMIXTGSA-N/SDF?record_type=3d > [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 $$$$