Mrv1909 01072121172D          

 31 34  0  0  0  0            999 V2000
    1.1064    0.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1064   -0.2938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4043   -0.7142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4043   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -1.9615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0370   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.7142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3301   -0.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3301    0.5238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3811    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -1.1161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -2.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    0.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825    0.7917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8701    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    2.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
  3  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17  6  2  0  0  0  0
  7 18  1  1  0  0  0
  5 19  1  6  0  0  0
  3 20  1  1  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  6  0  0  0
  2 30  1  6  0  0  0
  1 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01644

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
RVBSTEHLLHXILB-GQKYHHCASA-N

> <FORMULA>
C22H29FO6

> <MOLECULAR_WEIGHT>
408.466

> <EXACT_MASS>
408.194816817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.302707188933901e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.072811446211176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-fluoro-1,5,10-trihydroxy-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

> <JCHEM_LOGP>
0.4507586126666677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.447895287009743

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.421325717819666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006628523838568

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.00839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01644

> <NAME>
6alpha-Hydroxydexamethasone

> <CAS_NUMBER>
111897-35-9

> <UNII>
8S6G45GU49

$$$$