443872 -OEChem-10051719213D 60 65 0 1 0 0 0 0 0999 V2000 -0.6465 -0.5171 1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.9615 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 3.3512 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 2.0024 1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 -1.1027 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.8041 0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -0.7873 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2064 0.2326 -0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1099 -0.6802 -0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2337 0.5764 -0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0816 -1.6437 0.9315 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2796 -1.2454 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5725 -1.4341 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -0.0260 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1191 1.4581 -1.0583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0353 1.4118 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 1.0422 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -0.0503 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 1.0274 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -1.6711 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -1.9913 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 0.5938 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -2.2208 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.2786 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -2.2515 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 0.6361 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 0.0864 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -0.5647 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 -0.9676 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 4.2223 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 -0.2397 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 1.1355 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -2.6276 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -0.8886 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.4020 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 2.1165 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 2.4828 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 1.1830 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 0.6484 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 1.9349 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 0.6252 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8964 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -1.1945 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -2.5018 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -2.1210 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 -1.3999 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -2.9487 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -0.0583 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 1.5764 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -1.7621 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -3.1051 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -2.5642 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -2.6745 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -2.9613 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 0.5397 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 1.5348 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 0.9530 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 4.6498 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 3.6798 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 5.0345 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DB00700 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUKPWJGBANNWMW-VWBFHTRKSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC > InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 > JUKPWJGBANNWMW-VWBFHTRKSA-N > C24H30O6 > 414.4914 > 414.204238692 > 4 > 60 > -3.5808306193881633e-10 > 43.94377182116804 > 1 > 0 > 0 > 1 > methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate > 1.67 > 2.331412885333333 > -4.66 > 0 > 0 > 6 > 0 > 16.43901696749643 > -4.183612891330256 > 82.19999999999999 > 106.67769999999997 > 2 > 1 > 9.03e-03 g/l > biotin > 0 $$$$