Mrv1909 07301915512D          

 16 17  0  0  0  0            999 V2000
   -2.4958   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -1.0519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0932   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.7021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.6991    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02646

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](C1=CC=C(O)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,15-16H/t13-/m0/s1

> <INCHI_KEY>
FPEZWQDQFWRURM-ZDUSSCGKSA-N

> <FORMULA>
C13H11ClO2

> <MOLECULAR_WEIGHT>
234.68

> <EXACT_MASS>
234.0447573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71817970953845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(R)-(4-chlorophenyl)(hydroxy)methyl]phenol

> <JCHEM_LOGP>
3.2906155906666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.85242638890479

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.467812696610816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.359599125010648

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
63.9424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(carboxymethoxy)ethyl]-4-[(R)-(4-chlorophenyl)(phenyl)methyl]-1-hydroxypiperazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02646

> <NAME>
Levocetirizine N-dealkylated and Aromatic Hydroxylated Metabolite (M9)

$$$$