Mrv1718009011814232D          

 33 36  0  0  0  0            999 V2000
   -1.0131   -1.8986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3016   -1.5197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4099   -0.2590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0131   -1.0943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1213    0.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7246   -1.5197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0131   -0.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3016    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -1.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  6  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  1  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14634

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=C)[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/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
DEFOZIFYUBUHHU-IYQKUMFPSA-N

> <FORMULA>
C24H29FO6

> <MOLECULAR_WEIGHT>
432.488

> <EXACT_MASS>
432.194816817

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61474288200598

> <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-2-methylidene-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>
2.08

> <JCHEM_LOGP>
1.8530030089999996

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.65745061441078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.116866835562666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3936545302549996

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.34489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-2-methylidene-7-oxo-3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14634

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluprednidene acetate

$$$$