Mrv0541 08221314122D          

 21 22  0  0  0  0            999 V2000
   -2.7150    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000399

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H

> <INCHI_KEY>
UKPBEPCQTDRZSE-UHFFFAOYSA-N

> <FORMULA>
C18H23ClN2

> <MOLECULAR_WEIGHT>
302.842

> <EXACT_MASS>
302.154976453

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9250129347540534

> <JCHEM_AVERAGE_POLARIZABILITY>
31.148077693089576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-methylpiperazine hydrochloride

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.546002349333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.197667615229737

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.93360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000399

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001535

> <NAME>
Cyclizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01176

> <DRUG_NAME>
Cyclizine

> <CAS_NUMBER>
303-25-3

> <UNII>
W0O1NHP4WE

$$$$