71387 -OEChem-10051723023D 54 57 0 1 0 0 0 0 0999 V2000 -6.9410 0.7701 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 0.1570 1.3234 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 0.1532 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.5681 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 1.5721 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -0.0227 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 0.2643 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8738 -0.9822 0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5030 -0.9516 -0.5284 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0525 -0.1215 0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2899 0.3089 -0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8147 -2.1418 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -1.6661 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9948 1.4952 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 0.3882 -0.6426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2908 -2.2395 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 1.5565 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 0.4626 -1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.1908 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -0.9578 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 0.7117 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -2.1509 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 0.6358 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 1.5343 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -1.0817 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 0.4183 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 1.4150 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.0953 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -1.0170 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -0.9035 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -2.3346 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -3.0685 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 -2.1437 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 1.4627 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 2.4189 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -3.1061 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.4010 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 1.4771 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 0.3428 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -0.2441 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -2.1964 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -3.1059 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.5862 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -3.2032 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 -2.1100 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -0.3372 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 1.6379 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 0.5496 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -0.0769 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 2.5394 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -2.0504 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 1.0812 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5808 -0.6067 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 2.2798 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 46 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > DB13158 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XXIFVOHLGBURIG-OZCCCYNHSA-N/SDF?record_type=3d > [H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl > InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1 > XXIFVOHLGBURIG-OZCCCYNHSA-N > C22H26ClFO4 > 408.89 > 408.1503652 > 4 > 54 > 41.36182922713204 > 1 > 1 > 0 > 1 > (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroacetyl)-1-fluoro-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione > 2.88 > 3.599689241333333 > -4.77 > 0 > 4 > 0 > 14.897540279605739 > 12.486836352338791 > -3.8950005487266823 > 71.44 > 104.72159999999997 > 2 > 1 > 6.91e-03 g/l > (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroacetyl)-1-fluoro-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione > 0 $$$$