15925972 -OEChem-10261720093D 66 68 0 1 0 0 0 0 0999 V2000 -2.0338 -0.7400 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 0.5194 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 -2.4290 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -2.2437 -1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 0.8197 -2.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 1.4022 0.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3323 1.5794 -0.4053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2739 2.7589 1.2205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8026 0.2562 -1.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0566 0.6897 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.3011 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 0.4302 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 0.4699 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 3.5049 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 3.2743 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -0.3004 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0824 3.6785 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 2.0602 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 1.1148 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 -0.5949 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -1.1815 0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4381 -1.9630 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -2.9390 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -0.2281 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 0.8194 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 0.3737 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -3.1407 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 -4.2815 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -2.3506 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -3.6600 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 0.7607 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 2.2352 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 2.5475 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -0.1047 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -0.2831 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 1.2622 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.1597 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 1.3732 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 1.1706 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 -0.4112 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 4.2662 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 3.8471 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -1.2364 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 3.2467 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 3.8991 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 4.6360 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 2.5830 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 0.3264 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -1.2943 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.3726 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 0.6122 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -0.7525 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 1.2758 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 0.1090 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -2.1897 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -3.8348 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 -4.1573 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -5.0144 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -4.7104 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -2.1283 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -1.4145 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 -3.0481 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -3.0193 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -2.9903 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -3.7314 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -4.6576 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 63 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 14 1 0 0 0 0 8 17 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 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 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 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END > DBMET01747 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WDTQWJUBUXHODX-BGYTUHEHSA-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(=C([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/C25H36O5/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/h7-8,11,16,18-21,23,26H,2,6,9-10,12-14H2,1,3-5H3/t16-,18+,19+,20-,21-,23-/m0/s1 > WDTQWJUBUXHODX-BGYTUHEHSA-N > C25H36O5 > 416.558 > 416.256274259 > 3 > 66 > 47.037499515296794 > 1 > 1 > 0 > 1 > (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-3-methylidene-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate > 4.09 > 4.110555405333332 > -4.96 > 1 > 3 > 0 > 14.914537666911087 > -2.8361812244930897 > 72.83000000000001 > 117.46089999999998 > 7 > 1 > 4.55e-03 g/l > (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl 2,2-dimethylbutanoate > 0 $$$$