441335 -OEChem-04252012153D 56 59 0 1 0 0 0 0 0999 V2000 1.4327 -0.0891 -1.8562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 -2.4613 -0.6598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.1944 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -2.1106 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2764 0.1176 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -0.1346 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -0.1484 0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9150 1.0752 -0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5048 0.9341 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2280 -0.3402 -0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1316 0.3509 -0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7742 2.2635 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -1.3868 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 1.8436 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3120 -1.6089 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6956 -0.4819 0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3294 2.2212 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -0.3927 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 2.0834 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.8494 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -0.4270 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 2.7816 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -0.7719 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -1.6448 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 0.9509 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 -1.8871 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -1.5446 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -0.2358 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 1.1839 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.8038 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 2.4372 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 3.1857 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -1.2999 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -2.2885 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 1.9447 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -2.4165 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 3.0563 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 2.5013 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.3859 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -1.3435 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -0.4299 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 2.0384 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 2.9915 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 2.8210 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 2.4575 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9131 3.7999 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.1333 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -1.8116 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.6097 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -0.6841 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -2.6364 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -2.9306 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 1.9066 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -2.4774 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -2.1057 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -2.4157 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 50 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 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 11 1 0 0 0 0 7 13 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 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 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 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 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 M END > DB00764 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QLIIKPVHVRXHRI-CXSFZGCWSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C22H28Cl2O4/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/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 > QLIIKPVHVRXHRI-CXSFZGCWSA-N > C22H28Cl2O4 > 427.361 > 426.136464798 > 4 > 56 > -3.408452436020406e-06 > 43.82304223795487 > 1 > 2 > 0 > 1 > (1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-1,10-dihydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.81 > 3.4996616176666673 > -4.91 > 0 > 0 > 4 > 0 > 13.878462527820506 > 12.485631836404707 > -3.297883584392561 > 74.6 > 110.28699999999998 > 2 > 1 > 5.23e-03 g/l > mometasone > 0 $$$$