9854489 -OEChem-10051721303D 66 70 0 1 0 0 0 0 0999 V2000 3.3263 2.2016 -1.2388 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.6361 -0.8261 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -1.4897 2.6041 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 3.8462 -2.3516 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -0.3940 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 2.9398 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 1.9241 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -0.4969 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 -1.9259 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -3.1412 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.2591 0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1212 0.1741 1.1817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6262 0.4852 1.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1615 0.6043 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1366 0.6376 0.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6208 -0.0579 2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.3627 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 0.1262 2.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3081 1.5890 -1.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7279 0.8052 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3760 -0.6116 1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.6455 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -0.4280 1.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3645 -0.3206 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -1.1431 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 1.5955 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 2.1561 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 0.7686 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -1.1924 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -0.0990 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -1.0325 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -1.1346 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 3.2853 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -2.4197 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.1110 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -4.4022 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -4.3696 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.7656 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 1.4296 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -1.0515 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 0.6780 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 0.4431 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 2.1933 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 0.8918 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 1.4388 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -1.6031 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.6234 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 2.9849 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 3.4165 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 2.6517 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 0.4657 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.4335 3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -1.0012 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -2.0102 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 2.9936 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 2.4031 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 2.1417 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 1.5250 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 3.2932 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 -1.9841 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 -0.0580 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 4.0926 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 2.7210 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.7638 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -5.2505 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -5.0977 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 3 23 1 0 0 0 0 4 33 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 19 1 0 0 0 0 6 59 1 0 0 0 0 7 26 2 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 34 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB08906 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XTULMSXFIHGYFS-VLSRWLAYSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[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/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 > XTULMSXFIHGYFS-VLSRWLAYSA-N > C27H29F3O6S > 538.576 > 538.163693965 > 4 > 66 > -2.631665644788382e-07 > 51.55866248077618 > 1 > 1 > 0 > 0 > (1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-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 furan-2-carboxylate > 3.73 > 4.131889851 > -4.09 > 1 > 0 > 5 > 0 > 14.804712886313038 > 13.606186662975006 > -3.097950985419216 > 93.81 > 130.08479999999997 > 6 > 0 > 4.34e-02 g/l > biotin > 0 $$$$