50915138 -OEChem-10051722383D 66 70 0 1 0 0 0 0 0999 V2000 5.5635 3.0715 -0.0447 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 1.4085 1.9111 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -0.3297 0.7504 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 1.1514 -0.3880 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 2.8875 0.7631 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 1.1039 1.7924 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 2.9381 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -6.5059 1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 3.7430 1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 2.2134 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 0.9511 -0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7549 -0.4224 -1.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9544 1.5132 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4697 -1.1945 -1.4546 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7905 0.6947 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -0.0976 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 1.0531 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -0.1753 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3583 -1.4034 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 1.9047 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -2.5069 -2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 1.0204 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -2.6028 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -3.4306 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 0.6443 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -3.7438 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 1.5374 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 -2.9014 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -5.0114 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -4.2121 1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 1.7410 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 0.2945 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -5.3390 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 2.4880 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 1.0416 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 2.1383 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 4.3371 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -1.0708 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -0.6093 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 0.1131 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 1.6425 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -0.9653 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 0.2218 -3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.8702 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 0.6561 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -0.5576 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 2.1903 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 1.4715 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 2.8307 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -3.0168 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -2.2902 -3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -4.3407 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -2.9532 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 3.2619 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -2.9707 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -2.1172 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -5.8414 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -4.1414 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -4.4527 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 2.0192 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -0.5414 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 3.3384 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.7566 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 4.9426 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 3.8648 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 4.9587 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 54 1 0 0 0 0 8 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 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 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 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 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB11971 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUFWQQVHQFDUOD-ANRPBIDPSA-N/SDF?record_type=3d > C[C@]12C[C@H](C3=CC=C(C=C3)S(C)(=O)=O)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F > InChI=1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1 > JUFWQQVHQFDUOD-ANRPBIDPSA-N > C27H29F5O4S > 544.58 > 544.170671403 > 4 > 66 > 51.14836500597521 > 1 > 1 > 0 > 0 > (10S,11S,14S,15S,17R)-14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one > 4.13 > 4.456778148000001 > -4.49 > 0 > 5 > 0 > 18.942899506025398 > 11.806229606496792 > -4.195755156209263 > 71.44 > 129.193 > 4 > 0 > 1.75e-02 g/l > (10S,11S,14S,15S,17R)-14-hydroxy-17-(4-methanesulfonylphenyl)-15-methyl-14-(1,1,2,2,2-pentafluoroethyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one > 0 $$$$