23724908 -OEChem-09031810353D 67 71 0 1 0 0 0 0 0999 V2000 -4.8258 2.4386 -0.7451 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 0.9298 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 3.0901 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4067 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 0.4404 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 -1.3540 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6850 -0.9322 2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -2.6802 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.0039 -0.7431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1756 1.0842 -0.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5825 0.6511 -0.9368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1600 0.7847 -0.2814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9947 -0.6151 -0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9501 2.2029 -0.8189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4397 2.3481 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -1.2219 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -1.7361 -0.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4796 -1.0675 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5859 1.7972 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -0.3873 -2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 1.3732 -1.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4568 0.1538 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 2.3005 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 0.1586 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.5975 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -2.2012 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -0.8456 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 2.8187 2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 2.4095 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 0.1933 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -2.1693 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -0.9683 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9158 -2.2733 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1874 -2.7226 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 1.2703 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 0.4056 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.2888 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 2.4465 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 2.3753 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 3.2576 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -0.9729 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -2.0341 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -2.4916 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 2.6450 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 2.1806 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.4312 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -1.2347 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -0.6792 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 1.1605 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -0.9522 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -2.6030 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 -1.6718 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -3.1246 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -3.1247 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -1.6718 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.3600 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 2.7671 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 2.2204 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 3.8678 2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 2.1034 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 3.4437 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 1.7692 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 1.0774 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 -3.0218 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 -3.1966 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 -3.4533 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 -1.8675 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 54 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 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 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 34 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > DB14662 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WEGNFRKBIKYVLC-XTLNBZDDSA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)COC(C)=O)[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/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25-,26+/m0/s1 > WEGNFRKBIKYVLC-XTLNBZDDSA-N > C26H33FO7 > 476.541 > 476.221031566 > 6 > 67 > 48.96061758974 > 1 > 1 > 0 > 1 > 2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate > 2.61 > 2.0019170503333337 > -4.63 > 0 > 5 > 0 > 15.183268251953177 > 14.624221942038908 > -2.8515426302454614 > 99.13 > 121.03670000000002 > 4 > 1 > 1.13e-02 g/l > 2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate > 0 $$$$