1234
  Mrv0541 02231215202D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01234

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/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+/m1/s1

> <INCHI_KEY>
InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82611059655653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.199902243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FO5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
392.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479946732889243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42373529494919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.49289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexamethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dexamethasone

> <SYNONYMS>
1-Dehydro-16α-methyl-9α-fluorohydrocortisone; 16α-Methyl-9α-fluoro-1-dehydrocortisol; 9α-Fluoro-16α-methylprednisolone; Dexametasona; Dexamethasonum

> <BRANDS>
Baycadron; Decadron; Maxidex; OZURDEX

> <SALTS>
Dexamethasone acetate; Dexamethasone sodium phosphate

$$$$