Mrv1572004041615552D          

 36 39  0  0  0  0            999 V2000
   -1.9969   -1.5113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2751   -1.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1428   -0.2739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9969   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -1.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5532   -1.5113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2751   -0.2739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6931   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5532    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.6605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5532   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6931   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.9239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -3.4708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -1.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  1 20  1  1  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 18  1  6  0  0  0
 10  3  1  0  0  0  0
  9  3  1  0  0  0  0
  3 21  1  1  0  0  0
  5  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  2  0  0  0  0
  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  5 26  1  6  0  0  0
 13  6  1  0  0  0  0
  6 25  1  1  0  0  0
 10  7  1  0  0  0  0
  7 22  1  1  0  0  0
 16  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 24  1  6  0  0  0
 14 13  1  0  0  0  0
 14 23  1  6  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  2  0  0  0  0
  9 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001365

> <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(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)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>
SXYZQZLHAIHKKY-GSTUPEFVSA-N

> <FORMULA>
C27H36ClFO5

> <MOLECULAR_WEIGHT>
495.03

> <EXACT_MASS>
494.2235301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03697483698656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,8S,10S,11S,13R,14S,15S,17S)-1-chloro-8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.715483699333334

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.857730388264574

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80674506703912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2959354725531904

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
128.59029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clocortolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001365

> <NAME>
Clocortolone pivalate

> <DRUG_DRUGBANK_ID>
DB00838

> <DRUG_NAME>
Clocortolone

> <CAS_NUMBER>
34097-16-0

> <UNII>
QBL8IZH14X

$$$$