9846332 -OEChem-10061700293D 57 60 0 1 0 0 0 0 0999 V2000 -5.0353 2.9905 -1.0141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 0.2357 -1.2055 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -3.3327 0.2473 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 0.0556 -1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.9693 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -0.0428 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 2.5358 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 0.1962 -1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.1783 0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2047 -1.0208 -0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1780 -1.0011 0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9352 0.3091 0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3916 -0.2042 -0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1059 -2.2352 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.4560 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 -1.7364 -0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0688 1.5856 0.3917 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4031 0.3480 0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9823 -2.2503 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 0.2488 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.2263 0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1013 -0.9497 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 0.5429 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -2.5201 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.4302 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 1.5725 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.9800 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 2.0437 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 1.5434 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 0.2581 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -0.9841 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -1.0281 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -2.5606 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -3.0850 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 1.4682 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 2.3433 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -1.9367 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 2.4193 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -3.1575 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -2.3510 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -0.5700 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 1.1818 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.2041 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 -2.3243 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -3.5677 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -2.5128 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -2.1139 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 0.2387 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -0.2936 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 1.4221 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 -0.5252 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 2.5424 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.8065 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -1.9145 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 2.5197 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.3271 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 2.1685 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 51 1 0 0 0 0 5 17 1 0 0 0 0 5 53 1 0 0 0 0 6 23 2 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB13728 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGXMRPUKBWXVHE-MIHLVHIWSA-N/SDF?record_type=3d > C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO > InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1 > GGXMRPUKBWXVHE-MIHLVHIWSA-N > C22H27ClF2O5 > 444.9 > 444.151508 > 5 > 57 > 43.353780709357636 > 1 > 3 > 0 > 1 > (1R,2S,8S,10S,11S,13R,14R,15S,17S)-4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 2.40 > 1.730802703333334 > -4.10 > 0 > 4 > 0 > 13.404697628653999 > 12.415617960308701 > -3.330175673881957 > 94.83000000000001 > 107.10759999999998 > 2 > 1 > 3.56e-02 g/l > (1R,2S,8S,10S,11S,13R,14R,15S,17S)-4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one > 0 $$$$