[NO NAME]
  Mrv1909 06271923032D          

 30 33  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2134    0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2134    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  1  0  0  0
  1  2  1  0  0  0  0
  2 13  2  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 21  6  1  0  0  0  0
  6 18  1  1  0  0  0
 29  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
 21  8  1  0  0  0  0
 10 23  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 29  1  0  0  0  0
 21 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 21 24  1  6  0  0  0
 29 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02591

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
NBMKJKDGKREAPL-DVTGEIKXSA-N

> <FORMULA>
C22H29ClO5

> <MOLECULAR_WEIGHT>
408.92

> <EXACT_MASS>
408.1703517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.518718423842905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.1450697616666674

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.59907768766927

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435478653291874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2978840372981693

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.23599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02591

> <NAME>
Beclomethasone (BOH)

> <UNII>
KGZ1SLC28Z

$$$$