Mrv1909 12032022202D          

 22 24  0  0  0  0            999 V2000
   -0.8497   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    2.4980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 12 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15979

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3

> <INCHI_KEY>
WEUCDJCFJHYFRL-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2

> <MOLECULAR_WEIGHT>
314.86

> <EXACT_MASS>
314.1549764

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999237228063134

> <JCHEM_AVERAGE_POLARIZABILITY>
35.214751877078086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.210006764666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.627333818889282

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.6038

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homochlorcyclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Homochlorcyclizine

> <SYNONYMS>
Homochlorcyclizine; Homochlorcyclizinum; Homoclorociclizina

> <SALTS>
Homochlorcyclizine dihydrochloride

$$$$