443958 -OEChem-12141915193D 71 76 0 1 0 0 0 0 0999 V2000 2.1834 -0.2652 1.0408 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.9275 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -2.6623 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7413 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 0.2063 -1.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 1.9447 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -0.3191 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 3.7239 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 0.4119 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3195 -0.7891 -1.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9876 -0.3505 -0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7761 -0.3761 -1.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8770 -1.5385 -1.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2618 0.5290 -0.0931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3740 -1.7309 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 1.2640 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 1.7050 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7864 0.9176 -0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6678 -1.6222 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 1.2670 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -2.2756 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 0.4836 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -1.2628 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -0.3838 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 -2.4160 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 -3.2144 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 1.8380 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 1.6709 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -3.5240 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -3.4456 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 1.6738 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 -0.7755 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 1.2853 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 0.0366 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 3.0062 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 3.1741 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -1.3175 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.1824 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -1.4287 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -1.4305 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -2.7691 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 0.6970 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 2.1627 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 2.1418 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -2.1961 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -2.2840 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 0.7336 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 2.1851 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 1.5724 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -0.7485 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -2.1882 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -2.6663 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -1.4861 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -2.7905 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -4.1682 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 1.8837 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 1.4984 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 2.8714 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 2.6138 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 3.4668 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -4.4974 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -3.3916 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -2.5967 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -4.3555 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 2.5432 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 1.4539 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.7088 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 1.8804 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 2.2736 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 3.3755 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7098 4.0215 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 19 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 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 32 2 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > DB00288 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ILKJAFIWWBXGDU-MOGDOJJUSA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC4(CCCC4)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 > ILKJAFIWWBXGDU-MOGDOJJUSA-N > C28H35FO7 > 502.5717 > 502.236681679 > 6 > 71 > -2.3573294850569255e-07 > 52.37961693510984 > 1 > 1 > 0 > 0 > 2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate > 3.16 > 3.195263625666665 > -4.81 > 0 > 0 > 6 > 0 > 15.463180450933555 > 13.633897967309098 > -3.393442203030967 > 99.13 > 127.87669999999999 > 4 > 0 > 7.74e-03 g/l > 2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate > 0 $$$$