11155198 -OEChem-01202015493D 62 65 0 1 0 0 0 0 0999 V2000 -1.6958 -0.4191 1.2153 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 2.5533 -0.0401 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 0.7743 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.7198 -1.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 1.6070 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -0.8433 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3736 -1.6463 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 -3.1390 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 0.4976 -0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1140 1.4068 0.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2462 1.0476 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6175 -0.4213 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4443 1.1683 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6638 2.8199 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -0.9474 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 2.6946 0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4651 -1.4236 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0599 -0.8328 -0.6678 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3240 2.0389 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 0.5698 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 1.6542 -0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0410 0.2376 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 0.7762 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 3.5618 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -0.9240 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -2.2089 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 -0.0323 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 -0.6882 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -2.4809 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3962 -1.4072 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -2.1315 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -2.1420 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.2808 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.1259 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 3.1596 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 3.5390 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -1.0304 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -1.6432 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 3.0852 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -2.3677 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 3.0486 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 2.1126 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.5441 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.1779 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 0.3885 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 1.7596 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 3.4548 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 4.6183 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 3.3036 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.9749 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -0.0627 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -1.8227 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 1.2592 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -3.0463 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.3908 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 0.7460 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 -1.1942 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -1.1379 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 -3.4902 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7537 -1.5962 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9861 -1.6947 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 -3.1746 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 23 2 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 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 33 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 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 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 16 39 1 0 0 0 0 17 40 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 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 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 29 2 0 0 0 0 26 54 1 0 0 0 0 27 30 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 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > DBSALT001651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ISSQQUKLQJHHOR-OSNGSNEUSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[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/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1 > ISSQQUKLQJHHOR-OSNGSNEUSA-N > C24H30F2O6 > 452.495 > 452.201045012 > 5 > 62 > -3.889912513663617e-06 > 45.0152158416505 > 1 > 2 > 0 > 1 > 2-[(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.41 > 1.7829757969999989 > -4.18 > 0 > 0 > 4 > 0 > 13.639736301905799 > 12.440291608578207 > -3.3935068661144263 > 100.9 > 111.46779999999998 > 4 > 1 > 3.01e-02 g/l > benzoxonium chloride > 0 $$$$