Mrv1572004101615272D          

 31 34  0  0  0  0            999 V2000
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    1.1594    0.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2514   -0.3734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4515   -0.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9161    0.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2661    0.4759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7256   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    0.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9307   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -2.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7403   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.1936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    2.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -2.8631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.8631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -1.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  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  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  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  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18 17  1  0  0  0  0
  3 19  1  6  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
  7 22  1  6  0  0  0
  1 23  1  1  0  0  0
  2 24  1  1  0  0  0
  8 25  1  1  0  0  0
 14 26  1  6  0  0  0
 27 16  1  0  0  0  0
 28 27  1  0  0  0  0
 11 29  1  1  0  0  0
  5 30  1  6  0  0  0
  6 31  1  1  0  0  0
 15 18  1  0  0  0  0
  6 13  1  0  0  0  0
  2  5  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00596

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
LEHFPXVYPMWYQD-XHIJKXOTSA-N

> <FORMULA>
C22H27ClF2O4

> <MOLECULAR_WEIGHT>
428.9

> <EXACT_MASS>
428.1565934

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07486053904689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1,8-difluoro-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.696442242666668

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.576359290782555

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.462272228448185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935064111638047

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
105.36729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ulobetasol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00596

> <SECONDARY_ACCESSION_NUMBERS>
APRD01010

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ulobetasol

> <SYNONYMS>
21-chloro diflorasone; Halobetasol; Ulobetasol; Ulobétasol; Ulobetasolum

> <PRODUCTS>
Bryhali; Duobrii; Halobetasol Propionate; Halobetasol propionate; Halonate; Halonate Pac; Lexette; Ultravate; Ultravate PAC; Ultravate PAC-Cream; Ultravate X

> <INTERNATIONAL_BRANDS>
Halobetasol; Halovate; Hobs

> <SALTS>
Ulobetasol propionate

$$$$