76962649 -OEChem-10061700323D 54 57 0 1 0 0 0 0 0999 V2000 1.3611 0.1300 1.8669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 2.7684 -1.4581 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -3.0350 -0.7810 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -0.1927 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -2.5391 0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 1.8533 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 0.7474 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 0.1351 1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.3719 -0.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0072 -0.8686 -0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4000 -0.6889 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1499 0.5360 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2084 -0.1819 0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2235 1.5592 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -2.0280 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.8275 0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3088 -1.6272 -0.0750 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6354 0.6776 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2074 -1.9982 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 0.7085 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -1.8557 -1.0306 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3401 -0.6836 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 0.6331 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 1.0242 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 1.7859 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -0.8455 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 -0.1296 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 1.6232 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 0.2928 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -1.0602 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 -0.4837 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 1.3745 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 2.4709 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -2.1157 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 -2.9826 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 2.5403 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -1.7050 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -2.7872 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -2.3745 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 0.0078 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 0.6874 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 1.7052 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -1.7342 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 0.5126 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 0.7383 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 2.0975 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 2.7910 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 0.7249 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 -3.4236 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -1.8155 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 -0.6284 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 -0.8513 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 2.4583 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6388 0.2209 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 48 1 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 7 54 1 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 30 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > DB13856 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VTWKPILBIUBMDS-OTJLYDAYSA-N/SDF?record_type=3d > C[C@]12C[C@H](Cl)[C@@]3(Cl)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO > InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1 > VTWKPILBIUBMDS-OTJLYDAYSA-N > C21H25Cl2FO5 > 447.32 > 446.1063075 > 5 > 54 > 42.6205938621857 > 1 > 3 > 0 > 1 > (1R,2S,8S,10S,11S,13R,14S,15S,17S)-1,17-dichloro-8-fluoro-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 2.55 > 1.7200658913333335 > -4.35 > 0 > 4 > 0 > 13.713296976246433 > 11.758589416581104 > -3.3241525923264117 > 94.83000000000001 > 107.0003 > 2 > 1 > 2.02e-02 g/l > (1R,2S,8S,10S,11S,13R,14S,15S,17S)-1,17-dichloro-8-fluoro-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 0 $$$$