Mrv1909 09012016052D          

 29 32  0  0  0  0            999 V2000
    1.2986    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -2.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    2.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7717   -0.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0572   -1.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6571   -0.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5523    0.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0572    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -1.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5523   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  1  0  0  0
 11 13  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  6  0  0  0
  5 28  1  6  0  0  0
  6 29  1  1  0  0  0
  8 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03211

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-4-19(24)26-22(25)12-9-18-16-6-5-14-13-15(23)7-10-20(14,2)17(16)8-11-21(18,22)3/h13,16-18,25H,4-12H2,1-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

> <INCHI_KEY>
VGOQMYDEKUOVOA-LHZXLZLDSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0389757582436816e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19529978398515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.088699047333335

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.524043712644783

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.517259459550436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.322150693652361

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
99.78589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03211

> <NAME>
Cortexolone

> <UNII>
WDT5SLP0HQ

$$$$