9935073 -OEChem-10051720473D 62 65 0 1 0 0 0 0 0999 V2000 -4.4142 -1.9150 2.6466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 -4.1077 0.7299 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -0.9342 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 2.6742 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.5171 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 1.2124 -1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -1.8228 1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -1.5067 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 0.7788 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0026 -0.3017 -1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4844 0.0929 -1.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0272 0.3398 0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2708 0.0861 -0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3765 0.9907 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -0.6483 -2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 1.3379 0.8948 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5783 0.6421 0.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2354 -0.5545 -2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 -1.0046 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 2.1211 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -0.7182 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -0.4873 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 0.9933 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 1.9835 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 0.7181 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -1.2756 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 -0.0647 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 -1.1105 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -1.6669 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 2.4074 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -2.6763 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 2.8995 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -1.2092 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 1.0095 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -0.6219 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 0.0804 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.7868 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -1.6507 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 0.0607 -3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 1.3111 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 0.0442 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -1.5656 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -1.0993 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -1.9748 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 2.8960 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 2.5045 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 2.0385 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 0.1598 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -1.5602 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.8459 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 2.0384 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 2.1325 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 1.4888 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 3.2548 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -2.0735 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 0.0550 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 3.2577 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4325 1.8764 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -2.9990 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 3.5847 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 2.0578 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 3.4153 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 23 2 0 0 0 0 7 28 2 0 0 0 0 8 29 2 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 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > DB05442 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QAIOVDNCIZSSSF-RFAJLIJZSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)C(Cl)Cl)(C(=O)OCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1 > QAIOVDNCIZSSSF-RFAJLIJZSA-N > C24H30Cl2O6 > 485.4 > 484.1419441 > 4 > 62 > 49.39957183100885 > 1 > 1 > 0 > 0 > ethyl (1S,2R,10S,11S,14R,15S,17S)-14-[(2,2-dichloroacetyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-14-carboxylate > 3.49 > 3.9859681963333333 > -5.31 > 1 > 4 > 0 > 18.391587549924168 > 14.879552591827228 > -2.851421400620742 > 89.9 > 121.88499999999996 > 6 > 1 > 2.35e-03 g/l > etiprednol dicloacetate > 0 $$$$