96024734
  Mrv1652311211718552D          

 22 24  0  0  1  0            999 V2000
   16.9675  -11.1753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1680   -8.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7703   -6.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1461   -9.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8567   -9.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990   -9.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762  -10.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682   -9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   -8.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574   -8.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884   -9.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3979  -10.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2569  -10.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454  -11.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2788   -9.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857   -7.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   -7.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768   -9.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6865  -11.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9276   -6.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9403  -10.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1894   -6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018450

> <DATABASE_NAME>
chemdb

> <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_POLARIZABILITY>
35.22039261540979

> <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_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

> <NAME>
Homochlorcyclizine

> <CAS>
848-53-3

$$$$