82153 -OEChem-12261816393D 62 66 0 1 0 0 0 0 0999 V2000 -3.7151 2.6509 -1.4982 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 0.4674 1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 2.2879 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -2.8021 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -0.6609 -1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 -2.5933 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 0.4790 2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -0.6465 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5960 0.6266 -0.5855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8501 0.3465 -1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8276 -0.0023 -0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5168 -0.5924 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9007 1.2585 -0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4538 1.5838 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -1.5475 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.8634 0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0478 -0.8450 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6329 1.6610 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -1.4078 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 1.4288 -1.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4215 1.7862 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -0.9255 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 0.5275 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -1.6612 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 -1.6351 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -2.1876 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.7338 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.7158 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 0.9439 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 -1.2229 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 0.0959 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 1.0780 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -0.1455 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.0270 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 1.1775 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 1.3776 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 2.6306 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.0619 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -2.4963 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -2.3631 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 2.2715 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 2.2651 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -2.3777 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -1.6073 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 -0.8540 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.9897 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -1.3047 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -2.7256 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -1.6073 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -2.6285 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -3.5922 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -2.9956 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -2.0094 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.1076 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 2.7305 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 1.3101 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 2.3537 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 3.7354 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 2.7739 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 1.9235 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -1.8463 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -2.8409 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 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 16 1 0 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 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 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END > DB00180 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSFJVAJPIHIPKU-XWCQMRHXSA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO > InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 > XSFJVAJPIHIPKU-XWCQMRHXSA-N > C24H31FO6 > 434.4977 > 434.210466929 > 6 > 62 > 44.66924380048613 > 1 > 2 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 2.20 > 1.5607916399999988 > -4.07 > 0 > 5 > 0 > 14.732601647064502 > 13.730664316530813 > -2.8515426282134735 > 93.06 > 111.8852 > 2 > 1 > 3.74e-02 g/l > (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$