Mrv1652309191700202D          

 21 23  0  0  0  0            999 V2000
    0.7576    0.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    1.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    1.6031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 11  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 10  3  1  0  0  0  0
 14 12  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08936

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3

> <INCHI_KEY>
WFNAKBGANONZEQ-UHFFFAOYSA-N

> <FORMULA>
C18H21ClN2

> <MOLECULAR_WEIGHT>
300.826

> <EXACT_MASS>
300.139326389

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88614496099698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-methylpiperazine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.150047025666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.628581289773091

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
89.73840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorcyclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08936

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorcyclizine

> <SYNONYMS>
Chlorcyclizin; Chlorcyclizine; Chlorcyclizinum; Clorciclicina; Clorciclizina; Clorciclizinio

> <PRODUCTS>
Ahist; Biclora; Bonine Kids; Dallergy; Nasopen; Nasotuss; Notuss-NX; Notuss-NXD; Poly-tussin; Poly-tussin D; Stahist AD; Stahist Ad; Statuss Green; biclora-D

> <INTERNATIONAL_BRANDS>
Di-Paralene; Mantadil; Pruresidine; Trihistan; Zimin

> <SALTS>
Chlorcyclizine hydrochloride

$$$$