Mrv1533004261507332D          

 22 23  0  0  0  0            999 V2000
    0.1361    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    2.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.7286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001022

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2.ClH/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;1H

> <INCHI_KEY>
MSIJLVMSKDXAQN-UHFFFAOYSA-N

> <FORMULA>
C18H22Cl2N2

> <MOLECULAR_WEIGHT>
337.29

> <EXACT_MASS>
336.1160041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94305957909674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
7.960448681645947

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
89.73840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorcyclizine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001022

> <NAME>
Chlorcyclizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08936

> <DRUG_NAME>
Chlorcyclizine

> <CAS_NUMBER>
14362-31-3

> <UNII>
NPB7A7874U

$$$$