Mrv1909 02092020342D          

 17 18  0  0  0  0            999 V2000
   -1.4359    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
 14  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
 12  6  1  0  0  0  0
  7  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 16 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  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>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <FORMULA>
C15H16O2

> <MOLECULAR_WEIGHT>
228.2863

> <EXACT_MASS>
228.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0024778214922050717

> <JCHEM_AVERAGE_POLARIZABILITY>
25.405321646558264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77935587234571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4601663271331535

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bisphenol A

> <SYNONYMS>
4,4'-Bisphenol A; 4,4'-Isopropylidenediphenol; Bisphenol-A; BPA; Dianin's compound

$$$$