Mrv0541 04191212162D          

 30 33  0  0  1  0            999 V2000
    8.3346   -4.3826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3346   -5.2076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6399   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -5.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9017   -4.3826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9017   -5.2076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6399   -6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -3.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -5.6418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9017   -6.0760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -6.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -5.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -6.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -6.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5965   -4.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192   -5.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   -4.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1193   -4.1277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1148   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -2.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5437   -3.2921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -3.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291   -4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
  2 20  1  6  0  0  0
  5 21  1  1  0  0  0
 22  2  1  0  0  0  0
  1  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
M  END
> <DRUGBANK_ID>
DB01013

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clobetasol

> <BRANDS>
Clobesol; Clobetasol Propionate; Clobetasol propionate [USAN:JAN]; Clobetasole propionate; Clobetasolpropionat mikron.; Clobex; Dermovate; Embeline; Embeline E; Olux; Temovate; Temovate E

> <CHEMICAL_FORMULA>
C22H28ClFO4

> <MOLECULAR_WEIGHT>
410.907

> <EXACT_MASS>
410.166015296

> <IUPAC_NAME>
(1R,2S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=FCSHDIVRCWTZOX-DVTGEIKXSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
13.65

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.04

> <ALOGPS_LOGS>
-4.5

> <JCHEM_POLARIZABILITY>
41.97

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
105.54

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

$$$$