16752 -OEChem-10051722143D 68 72 0 1 0 0 0 0 0999 V2000 3.0158 0.4687 1.2142 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -1.1740 1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.3465 -2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -2.3535 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 0.0346 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 2.2437 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 2.3361 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9830 0.9712 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.9083 -0.4226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4553 -1.6474 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7911 -1.1880 -0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9816 0.3424 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9006 -1.6506 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0713 -3.1235 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.5904 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -3.1455 0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7394 1.1761 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3820 0.8680 -0.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9547 -2.0097 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -1.1174 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -1.5137 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -0.0390 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -1.4235 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -3.9772 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 0.8417 -2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 2.3168 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 0.4073 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 0.0038 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 2.7672 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 1.8399 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 1.2705 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 1.1658 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 2.1695 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8781 0.0682 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 2.0250 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2546 0.0178 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.4285 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.3648 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -3.5222 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -3.7295 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 0.7648 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 1.1751 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -3.6473 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 2.1754 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -3.0641 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -1.9721 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -2.1449 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -0.4686 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -0.8983 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -2.0945 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -1.7049 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -3.6032 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -3.9637 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -5.0197 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -0.0936 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 1.6605 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 0.9543 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.2135 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 3.0523 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 2.2599 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2037 -0.2652 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.4659 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.5842 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 3.8180 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 3.0383 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3648 -0.7302 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8985 2.7778 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8263 -0.8172 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 58 1 0 0 0 0 3 17 1 0 0 0 0 3 60 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 35 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 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 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 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > DB11487 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BQTXJHAJMDGOFI-NJLPOHDGSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=NC=C3)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1 > BQTXJHAJMDGOFI-NJLPOHDGSA-N > C28H32FNO6 > 497.563 > 497.221365917 > 6 > 68 > 51.737143022373836 > 1 > 2 > 0 > 0 > 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl pyridine-4-carboxylate > 2.61 > 2.9591971013333334 > -4.29 > 0 > 5 > 0 > 13.667210227651537 > 12.440724227505289 > 3.4149781417590668 > 113.79 > 130.15799999999996 > 5 > 1 > 2.54e-02 g/l > voren > 0 $$$$