224246 -OEChem-09011814483D 59 62 0 1 0 0 0 0 0999 V2000 1.7905 -0.3098 -1.2454 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 0.8631 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -1.3592 1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 1.8150 0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 -0.7121 -0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -1.5195 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 -3.0031 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 0.7099 0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0617 1.5972 -0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2931 1.3000 0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6807 -0.1945 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3954 1.3209 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8445 -0.7528 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 3.0101 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -1.1746 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1108 -0.5478 0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1246 2.8428 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 2.2597 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 0.8881 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 1.9311 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 0.4865 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 0.9553 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.5020 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -1.9595 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 0.1689 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.5199 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -2.2818 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -1.2348 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 -2.0135 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3996 -2.0636 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 1.3985 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 1.4740 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -0.9060 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -1.4330 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 3.7013 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 3.4160 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -2.1605 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 3.3804 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 3.3043 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 3.2922 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 2.2223 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 0.0649 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.9490 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 1.8109 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 2.1323 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 2.6051 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 -1.3671 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -0.5204 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 0.3990 2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -2.7770 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 1.3860 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -0.5455 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 0.9283 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -0.9390 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -1.0277 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -3.3129 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6572 -1.6079 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9028 -1.5456 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7298 -3.1063 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 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 31 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB14640 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOCUOMKMBMEYQV-GSLJADNHSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 > ZOCUOMKMBMEYQV-GSLJADNHSA-N > C23H29FO6 > 420.477 > 420.194816817 > 5 > 59 > 42.89049312569214 > 1 > 2 > 0 > 1 > 2-[(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.23 > 1.7577222636666663 > -4.23 > 0 > 4 > 0 > 13.684958196553751 > 12.575624241753399 > -3.393370456396929 > 100.9 > 107.17279999999998 > 4 > 1 > 2.50e-02 g/l > predef > 0 $$$$