119871 -OEChem-08212012373D 70 73 0 1 0 0 0 0 0999 V2000 5.5710 2.2518 -0.0411 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -1.5755 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 1.8583 0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -0.1439 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 -2.1085 -1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 -1.9545 -1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 0.7094 0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7804 1.5111 -0.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0981 1.0535 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3412 -0.4512 0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5460 1.4382 -0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3412 2.9652 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -0.7610 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 2.9397 -0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1029 -1.3419 0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7379 -0.9784 0.6116 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2626 1.9378 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 0.8327 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 1.4407 0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8123 -0.0040 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 1.1653 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 3.6874 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 -1.0600 2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -2.3879 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.3749 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -0.0023 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -2.7603 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -1.7762 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 -1.1739 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0967 -1.2174 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8306 0.1044 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 -2.3710 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9395 -1.4525 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.3468 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 1.1540 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -0.4735 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 1.1382 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 3.3070 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 3.6360 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -0.8483 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.3732 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 3.4516 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.3228 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 2.9699 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 1.9892 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 1.8441 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 0.1566 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 0.5879 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 1.5545 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 4.7431 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 3.2666 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 3.6369 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.1577 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -1.9097 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -1.1964 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -3.1644 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -2.1748 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 0.3375 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -0.9161 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 0.1914 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -3.7884 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9015 0.3089 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8471 0.0818 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3094 0.9528 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0434 -2.2450 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9126 -2.4287 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4199 -3.3357 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 -0.6284 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9144 -1.5440 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 -2.3694 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 57 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 29 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 43 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 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > DB15777 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZBJVIQXJHGUBE-HZMVJJPJSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,23-,26+,27+/m1/s1 > XZBJVIQXJHGUBE-HZMVJJPJSA-N > C27H37FO5 > 460.586 > 460.262502454 > 4 > 70 > 5.132454600412708e-08 > 50.496270516766494 > 1 > 1 > 0 > 1 > 2-[(1S,2R,3aS,3bS,5S,9aR,9bS,10S,11aS)-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 2,2-dimethylpropanoate > 3.05 > 4.208376688333336 > -5.32 > 0 > 0 > 4 > 0 > 17.16119338949709 > 15.148046059858636 > -0.2328072808873141 > 80.67 > 124.31919999999998 > 5 > 1 > 2.20e-03 g/l > unii-71TH42O2CQ > 0 $$$$