2OH
  Mrv0541 02241213072D          

 17 18  0  0  0  0            999 V2000
    1.3832    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06973

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <INCHI_KEY>
InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.408411779626718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.044975416000001

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
228.2863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77935587234571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.460166327133153

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-PROPANE-2,2-DIYLDIPHENOL

$$$$