BPZ
  Mrv0541 02241213272D          

 20 22  0  0  0  0            999 V2000
    0.2357    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  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 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 20  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07485

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

> <INCHI_KEY>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

> <FORMULA>
C18H20O2

> <MOLECULAR_WEIGHT>
268.3502

> <EXACT_MASS>
268.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00259337722675249

> <JCHEM_AVERAGE_POLARIZABILITY>
30.36595267648062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.914955508333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.368043646933895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759420070857114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462604261567925

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.27590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bisphenol Z

> <SYNONYMS>
4,4'-cyclohexane-1,1-diyldiphenol; 4,4'-cyclohexylidenebisphenol; Antigene W; Bis-Z

$$$$