Mrv1718012131800202D          

 33 37  0  0  0  0            999 V2000
    1.5226    0.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7251    0.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7251   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4259   -1.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0241   -1.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9819   -0.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7009   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4259   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1511   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1 25  1  6  0  0  0
  6  1  1  0  0  0  0
 28  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 19  1  1  0  0  0
  5  3  1  0  0  0  0
  3 22  1  6  0  0  0
 12  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 11  4  1  0  0  0  0
  4 21  1  1  0  0  0
 14  5  1  0  0  0  0
  5 24  1  1  0  0  0
  7  5  1  0  0  0  0
 12  6  1  0  0  0  0
  6 27  1  6  0  0  0
 10  7  1  0  0  0  0
  7 23  1  6  0  0  0
 13  8  2  0  0  0  0
 17  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 20  1  1  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 32 26  1  0  0  0  0
 33 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01260

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
WBGKWQHBNHJJPZ-LECWWXJVSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.58724881534073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.9005109329999987

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912841113736107

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.747488377180868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514154595284635

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
112.06179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01260

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Desonide

> <SYNONYMS>
11β,21-dihydroxy-16α,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione; 11β,21-dihydroxy-16α,17-isopropylidenedioxypregna-1,4-diene-3,20-dione; 11β,21-dihydroxy-16α,17α-isopropylidenedioxypregna-1,4-diene-3,20-dione; 16α-hydroxyprednisole-16,17-acetonide; 16α-hydroxyprednisolone-16α,17-acetonide; 16α,17α-isopropylidenedioxyprednisolone; Desfluorotriamcinolone acetonide; Desonida; Desonide; Desonidum

> <PRODUCTS>
DesOwen; Desocort Cream 0.05%; Desocort Lotion - 0.05%; Desocort Ointment - 0.05%; Desonate; Desonide; Desonide Ointment, 0.05%; Desrx; LoKara; PMS-desonide; Pdp-desonide; Tridesilon 0.05% Desonide Cream; Tridesilon 0.05% Desonide Ointment; Tridesilon Cream; Tridesilon Crm 0.05%; Tridesilon Ont 0.05%; Verdeso

> <INTERNATIONAL_BRANDS>
Desocort; Tridesilon

$$$$