107603 -OEChem-09011819573D 73 76 0 1 0 0 0 0 0999 V2000 -2.8438 -0.6270 1.8129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 1.8293 -0.0941 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -1.5532 -1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 2.4257 -0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 0.6388 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 -2.6926 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -1.0761 1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 0.9625 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 1.6371 0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5993 0.9920 -0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6875 -0.5342 -0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9844 1.8370 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0639 3.1234 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -0.5157 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 3.2824 0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3360 -1.2757 -0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0090 -1.1999 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8662 1.7732 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 1.0681 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 1.1226 -0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2149 -0.3409 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 1.7074 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 4.0971 1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -1.2762 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 -2.6426 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2675 -0.8311 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 0.6501 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -3.1289 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 -2.2540 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -0.2827 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -0.1892 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -1.2443 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1044 -1.1289 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0729 -2.2172 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3982 -2.1362 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 1.5327 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 1.0548 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 1.5681 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 3.7544 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 3.3986 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -0.5742 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -1.0342 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 3.8292 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -2.2527 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 2.7954 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 1.8902 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 2.0978 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 0.6911 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 0.4894 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 1.2300 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 3.6404 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 5.1112 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 4.1761 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -2.0722 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -1.5015 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -0.3423 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -3.3354 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.0791 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1040 -0.2051 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 0.8854 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.3277 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 -4.1706 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 -0.3077 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 0.8115 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 -1.1493 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 -2.2435 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 -0.1403 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 -1.2114 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6302 -3.2061 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2541 -2.1197 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 -1.1695 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0758 -2.9220 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2541 -2.2649 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > DB14653 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MMTRTBFDFNRBQO-ANHDKODLSA-N/SDF?record_type=3d > CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C > InChI=1S/C28H38ClFO5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(30)20-12-17(31)9-10-27(20,4)28(19,29)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,23+,25-,26+,27+,28+/m1/s1 > MMTRTBFDFNRBQO-ANHDKODLSA-N > C28H38ClFO5 > 509.06 > 508.2391802 > 4 > 73 > 53.586586772843106 > 1 > 1 > 0 > 0 > 2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl hexanoate > 4.60 > 4.950189114000001 > -5.69 > 1 > 4 > 0 > 15.005213102397455 > 13.827569697499154 > -3.295935472553184 > 80.66999999999999 > 133.31779999999995 > 8 > 0 > 1.03e-03 g/l > 2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl hexanoate > 0 $$$$