Mrv1909 12161918562D          

 30 33  0  0  0  0            999 V2000
   -1.7616   -0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1906   -0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.1586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0471   -0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961   -1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3327   -1.5711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3816   -0.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3  4  2  0  0  0  0
 21 15  1  0  0  0  0
 15  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
 27 19  1  0  0  0  0
 21 27  1  0  0  0  0
 23 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 25  1  1  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02919

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FO5/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/h6-7,9,12,15-16,24,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
RQGQBZQDYVUXCW-RLMYIHAOSA-N

> <FORMULA>
C22H27FO5

> <MOLECULAR_WEIGHT>
390.451

> <EXACT_MASS>
390.184252132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.752435693026413e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18230760782266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,9aS,9bR,11aS)-9b-fluoro-1-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.2450973853333327

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.902093638874216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.441138980286693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330181517494245

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
101.67059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02919

> <NAME>
11-dehydrodexamethasone

$$$$