Mrv1909 07301915442D          

 24 26  0  0  0  0            999 V2000
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   -2.4956   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -1.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0931   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -2.7018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    2.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    3.3593    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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02644

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)/t19-/m1/s1

> <INCHI_KEY>
NBQBQRKLQXVPIS-LJQANCHMSA-N

> <FORMULA>
C19H21ClN2O2

> <MOLECULAR_WEIGHT>
344.84

> <EXACT_MASS>
344.1291556

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90784505442792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}acetic acid

> <JCHEM_LOGP>
1.107118085600028

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8885187003931256

> <JCHEM_PKA_STRONGEST_BASIC>
6.957322829801725

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
95.82299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <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>
DBMET02644

> <NAME>
Levocetirizine O-dealkylated Metabolite (M6)

> <UNII>
RT6G4G3S0L

$$$$