Mrv1902 03111920472D          

 21 24  0  0  0  0            999 V2000
   -5.3125   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  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
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 20  2  0  0  0  0
 16 19  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02283

> <DATABASE_NAME>
drugbank

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3

> <INCHI_KEY>
WPOCIZJTELRQMF-UHFFFAOYSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.256681082246075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.4379631133333346

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.382598462498432

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32656801437019

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5064186208395793

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.57459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02283

> <NAME>
17-ketosteroid-16-alpha-hydroxyestrone

$$$$