Mrv1718009031812292D          

 36 39  0  0  0  0            999 V2000
   -1.0447   -1.8006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3345   -1.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0721   -0.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0309   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3848   -1.8006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3345   -0.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8556   -0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7503   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3848   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -3.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7457   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    1.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.0893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -3.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -3.8762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -2.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  2  0  0  0  0
 16 21  1  0  0  0  0
 17  9  2  0  0  0  0
  8 18  1  1  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 24  1  0  0  0  0
  2 22  1  6  0  0  0
 23 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  7 29  1  1  0  0  0
 14 30  1  6  0  0  0
 12 31  1  6  0  0  0
 32 20  1  0  0  0  0
 33 20  1  0  0  0  0
 34 20  1  0  0  0  0
  6 35  1  1  0  0  0
  5 36  1  6  0  0  0
 15 19  1  0  0  0  0
  6 13  1  0  0  0  0
  5  3  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14664

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[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_IDENTIFIER>
InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1

> <INCHI_KEY>
UWGRWFCLGQWKPR-GSTUPEFVSA-N

> <FORMULA>
C27H36F2O5

> <MOLECULAR_WEIGHT>
478.577

> <EXACT_MASS>
478.253080585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.61160313530446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-10-hydroxy-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 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.251983617333335

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.803850179064025

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.610582930988276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3914288664093313

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
123.84719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diflucortolone pivalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14664

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Difluocortolone pivalate

> <SYNONYMS>
Diflucortolone pivalate

$$$$