Mrv1902 03091900022D          

 20 23  0  0  0  0            999 V2000
   -1.3493   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    1.7572    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
 17 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02282

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCC2C1CCC1C2=CCC2=C1C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O3/c18-15-6-5-11-10-2-1-9-7-16(19)17(20)8-14(9)12(10)3-4-13(11)15/h2,7-8,11-13,15,18-20H,1,3-6H2

> <INCHI_KEY>
SIZUPTHETDEYDV-UHFFFAOYSA-N

> <FORMULA>
C17H20O3

> <MOLECULAR_WEIGHT>
272.344

> <EXACT_MASS>
272.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.61711756886033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7,8-triol

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.6583556753333335

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.651700448498007

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211000511492244

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1037156522573905

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
78.33749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7,8-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02282

> <NAME>
4-hydroxy equilin

$$$$