Mrv1902 03111920502D          

 21 24  0  0  0  0            999 V2000
   -4.0402   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.0457    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  2  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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02284

> <DATABASE_NAME>
drugbank

> <SMILES>
CC12CCC3C(=CCC4=C3C=CC(O)=C4)C1CC(O)C2O

> <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/h3-5,8,13,15-17,19-21H,2,6-7,9H2,1H3

> <INCHI_KEY>
FHRDICFBGRDNRR-UHFFFAOYSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16580889504357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11a-methyl-1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.2650182400000003

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.613384131150841

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.414135207110881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161342525333142

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
82.11619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-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>
DBMET02284

> <NAME>
16-alpha-hydroxy-17-beta-dihydro equilin

$$$$