1234
  Mrv0541 02231215202D          

 30 33  0  0  1  0            999 V2000
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    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
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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  9 30  1  1  0  0  0
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 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
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 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
> <DRUGBANK_ID>
DB01234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dexamethasone

> <SYNONYMS>
Desametasone; Desametasone [DCIT]; Desamethasone; Dexametasona [INN-Spanish]; Dexamethasone Acetate; Dexamethasone Sodium Phosphate; Dexamethasonum [INN-Latin]; Dexamethazone; Fluormethylprednisolone

> <BRANDS>
Adexone; Aeroseb-D; Aeroseb-Dex; Anaflogistico; Aphtasolon; Aphthasolone; Auxiron; Azium; Bisu Ds; Calonat; Corson; Corsone; Cortisumman; Decacort; Decacortin; Decaderm; Decadron; Decadron Tablets, Elixir; Decadron-La; Decagel; Decalix; Decasone; Decaspray; Dectancyl; Dekacort; Deltafluorene; Dergramin; Deronil; Desadrene; Desameton; Deseronil; Dex-Ide; Dexa; Dexa Mamallet; Dexa-Cortidelt; Dexa-Cortisyl; Dexa-Mamallet; Dexa-Scheroson; Dexa-Sine; Dexacort; Dexacortal; Dexacortin; Dexadeltone; Dexafarma; Dexalona; Dexaltin; Dexameth; Dexamethasone Intensol; Dexamonozon; Dexapolcort; Dexapos; Dexaprol; Dexason; Dexasone; Dexinolon; Dexinoral; Dexone; Dexone 0.5; Dexone 0.75; Dexone 1.5; Dexone 4; Dexonium; Dextelan; Dezone; Dinormon; Fluormone; Fluorocort; Fortecortin; Gammacorten; Hexadecadrol; Hexadrol; Hexadrol Elixir; Hexadrol Tablets; Hl-Dex; IontoDex; Isopto-Dex; Lokalison F; Loverine; Luxazone; Maxidex; Mediamethasone; Mexidex; Millicorten; Mymethasone; Ocu-Trol; Oradexon; Pet Derm Iii; Pet-Derm Iii; Policort; Posurdex; Prednisolon F; Prednisolone F; Sk-Dexamethasone; Spoloven; Sunia Sol D; Superprednol; Turbinaire; Visumetazone

> <CHEMICAL_FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <IUPAC_NAME>
(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

> <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

> <SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.48

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.68

> <ALOGPS_LOGS>
-3.9

> <JCHEM_POLARIZABILITY>
40.83

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.49

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

$$$$