Mrv0541 04191212112D          

 31 34  0  0  1  0            999 V2000
   17.4442   -5.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5947   -4.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1516   -5.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4442   -6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -5.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8873   -5.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3870   -4.3433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1516   -4.5980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7085   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8680   -4.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3870   -5.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -7.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7085   -7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3870   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0010   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0010   -6.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -6.2109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6796   -3.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2654   -7.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4442   -4.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -3.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4442   -4.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -7.9087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0944   -3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8301   -3.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -4.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -6.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6930   -4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1810   -4.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 19  1  6  0  0  0
 14  4  1  0  0  0  0
 15  4  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
  5 29  1  6  0  0  0
 13  6  1  0  0  0  0
  6 28  1  1  0  0  0
 16  7  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  1  0  0  0  0
  8 24  1  1  0  0  0
 17  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 25  1  6  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 26 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 18  2  0  0  0  0
 27 26  1  0  0  0  0
 11 30  1  1  0  0  0
  7 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00223

> <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])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
WXURHACBFYSXBI-XHIJKXOTSA-N

> <FORMULA>
C22H28F2O5

> <MOLECULAR_WEIGHT>
410.4515

> <EXACT_MASS>
410.190480416

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.263958900140676e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91822558855766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.3418503866666678

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.460488723827968

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42260640280769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3301756738819575

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.31629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00223

> <SECONDARY_ACCESSION_NUMBERS>
APRD00921

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diflorasone

> <SYNONYMS>
(6α,11β,16β)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; Diflorasona; Diflorasone; Diflorasonum

> <PRODUCTS>
ApexiCon; ApexiCon E; Diflorasone Diacetate; Diflorasone Diacetate Oint; Florone; Florone Crm 0.05%; Florone Ont 0.05%; Psorcon; Psorcon E

> <INTERNATIONAL_BRANDS>
Florone E; Maxiflor

> <SALTS>
Diflorasone diacetate

$$$$