Mrv1718009031813132D          

 34 37  0  0  0  0            999 V2000
   -2.5159   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.1381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3705    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3290   -0.7413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    0.3230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3290    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.7413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3705   -1.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3705   -0.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -1.5662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8158    0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4050   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    1.5829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 14  1  1  0  0  0
  8  9  1  0  0  0  0
 24  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  1  0  0  0
 18 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  6  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 22 12  1  0  0  0  0
 12 28  1  6  0  0  0
 24 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 23  1  6  0  0  0
 20 18  1  0  0  0  0
 18 19  1  1  0  0  0
 21 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  2  0  0  0  0
 24 25  1  1  0  0  0
 26 27  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14669

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=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/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
VQODGRNSFPNSQE-DVTGEIKXSA-N

> <FORMULA>
C22H30FO8P

> <MOLECULAR_WEIGHT>
472.446

> <EXACT_MASS>
472.166233087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.429438628463544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(1R,2S,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-oxoethoxy}phosphonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.5580036483333337

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2058025862447685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1756860435390712

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393377247435023

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
113.36579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14669

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002245

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Betamethasone phosphate

> <SYNONYMS>
Betamethasone 21-(dihydrogen phosphate); Betamethasone 21-phosphate; Betamethasone dihydrogen phosphate

$$$$