Mrv1718009011814482D          

 32 35  0  0  0  0            999 V2000
   -1.8820    0.7032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    0.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2740    0.3630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8183   -0.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0062   -0.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1623   -0.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0986    0.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0698    0.8485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2577    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -1.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -1.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 13  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  1  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  6  0  0  0
 10 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14640

> <DATABASE_NAME>
drugbank

> <SMILES>
[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_IDENTIFIER>
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

> <INCHI_KEY>
ZOCUOMKMBMEYQV-GSLJADNHSA-N

> <FORMULA>
C23H29FO6

> <MOLECULAR_WEIGHT>
420.477

> <EXACT_MASS>
420.194816817

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.89049312569214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.7577222636666663

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.684958196553751

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575624241753399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393370456396929

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
107.17279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
predef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14640

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001685

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Isoflupredone acetate

> <SYNONYMS>
Isoflupredone 21-acetate; Isoflupredone acetate

$$$$