66381 -OEChem-09031812293D 70 73 0 1 0 0 0 0 0999 V2000 2.3719 -0.4685 -1.2538 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 2.2804 -0.0048 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -1.5798 1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 1.8627 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -0.1433 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -2.1016 -1.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -1.9522 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 0.7275 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7031 1.5327 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0194 1.0767 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2685 -0.4285 0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6226 1.4536 -0.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2591 2.9858 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -0.7413 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 2.9557 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0314 -1.3212 0.4509 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6591 -0.9461 0.6716 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1835 1.9611 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 0.8462 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 1.4738 0.5325 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7398 0.0240 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 1.1739 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 3.7064 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -1.0073 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 -2.3624 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -0.3554 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 0.0049 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -2.7428 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -1.7620 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 -1.1752 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1621 -1.2259 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9015 0.0935 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9759 -2.3814 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0039 -1.4640 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.3712 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 1.1851 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 1.1561 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 3.3283 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 3.6581 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -0.8256 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -1.3559 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 3.4626 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -2.2910 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 2.9960 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 2.0029 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 0.1723 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.5940 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 1.8577 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 1.6029 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 4.7630 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 3.2907 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 3.6526 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -1.1371 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -0.0996 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -1.8528 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -3.1357 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -2.1829 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 0.3538 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -0.9072 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 0.2011 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -3.7748 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 0.0658 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3837 0.9430 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9732 0.3001 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1047 -2.2534 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9730 -2.4443 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -3.3444 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 -2.3790 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 -0.6387 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9785 -1.5606 2.0444 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 57 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 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 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 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 43 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 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB14664 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWGRWFCLGQWKPR-GSTUPEFVSA-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(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1 > UWGRWFCLGQWKPR-GSTUPEFVSA-N > C27H36F2O5 > 478.577 > 478.253080585 > 4 > 70 > 50.61160313530446 > 1 > 1 > 0 > 1 > 2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-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 > 4.23 > 4.251983617333335 > -4.99 > 0 > 4 > 0 > 14.803850179064025 > 13.610582930988276 > -3.3914288664093313 > 80.67 > 123.84719999999997 > 5 > 1 > 4.92e-03 g/l > diflucortolone pivalate > 0 $$$$