Mrv1718009011819222D          

 33 36  0  0  0  0            999 V2000
    0.3921   -0.2271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0452   -1.0438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7576   -1.4562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3879   -1.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3244   -1.4562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1879    0.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7576   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.2147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3202    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.6563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4617   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -1.8688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -2.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    1.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  2  0  0  0  0
  6 14  1  1  0  0  0
 15  5  1  0  0  0  0
 16 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
  2 19  1  6  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
  1 23  1  1  0  0  0
  8 24  1  1  0  0  0
  3 25  1  1  0  0  0
 10 26  1  6  0  0  0
 27 14  1  0  0  0  0
 28 27  1  0  0  0  0
  4 29  1  6  0  0  0
  5 30  1  1  0  0  0
 10 12  1  0  0  0  0
  2  5  1  0  0  0  0
 18  7  1  0  0  0  0
 17 13  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14649

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1

> <INCHI_KEY>
AKUJBENLRBOFTD-RPRRAYFGSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.4977

> <EXACT_MASS>
434.210466929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.015772852840634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.1226950899999997

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.674194159358361

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.442553963928646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393377246729462

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
111.64439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decadron-LA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14649

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000383

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Dexamethasone acetate

> <SYNONYMS>
16alpha-Methyl-9alpha-fluoroprednisolone 21-acetate; 9alpha-Fluoro-16alpha-methylprednisolone acetate; Dexamethasone 21-acetate; Dexamethasone acetate anhydrous; Dexamethasone acetate, anhydrous; Dexamethasoni acetas

> <PRODUCTS>
Dexamethasone Acetate Micro

> <INTERNATIONAL_BRANDS>
Decadron-LA

$$$$