Mrv1652309191718342D          

 27 29  0  0  0  0            999 V2000
   -2.4956   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.7943    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    1.4231    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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06282

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1

> <INCHI_KEY>
ZKLPARSLTMPFCP-OAQYLSRUSA-N

> <FORMULA>
C21H25ClN2O3

> <MOLECULAR_WEIGHT>
388.89

> <EXACT_MASS>
388.1553704

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92784762936668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
0.873692830850812

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.590379295502369

> <JCHEM_PKA_STRONGEST_BASIC>
7.420029873530935

> <JCHEM_POLAR_SURFACE_AREA>
53.01

> <JCHEM_REFRACTIVITY>
106.86649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-cetirizine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06282

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levocetirizine

> <SYNONYMS>
2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid; Levocetirizina; Levocetirizine

> <PRODUCTS>
24HR Allergy Relief; Allergy Relief; Allergy Relief 24HR; Allery Relief 24HR; AlloPAX; Basic Care Allergy Relief; Childrens Xyzal Allergy; Clobetasol Propionate 0.05% / Levocetirizine Dihydrochloride 2%; Curist Allergy Relief; DG Health Allergy Relief; Good Sense Levocetirizine; Hydrocortisone 2.5% / Levocetirizine Dihydrochloride 2%; Imiquimod 5% / Levocetirizine Dihydrochloride 1% / Niacinamide 2%; Imiquimod 5% / Levocetirizine Dihydrochloride 1% / Tretinoin 0.05%; Levocetirizine; Levocetirizine Dihydrochloride; Levocetirizine Dihydrochloride 2% / Mupirocin 2% / Triamcinolone Acetonide 0.025%; Levocetirizine dihydrochloride; Nazirex Compounding Kit; Topcare All Day Allergy; Xyzal; Xyzal Allergy 24HR

> <SALTS>
Levocetirizine dihydrochloride

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