Mrv1909 12032022222D          

 24 24  0  0  0  0            999 V2000
    0.3224    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.4752    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3224   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    0.4213    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0616    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.8593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    2.2503    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -2.9042    2.1716    0.0000 Cl  0  5  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  CHG  4   3   1  18   1  23  -1  24  -1
M  END
> <DATABASE_ID>
DBSALT003097

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].C[NH+]1CCC[NH+](CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2.2ClH/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;2*1H

> <INCHI_KEY>
JLVFQWFTNVMTEG-UHFFFAOYSA-N

> <FORMULA>
C19H25Cl3N2

> <MOLECULAR_WEIGHT>
387.77

> <EXACT_MASS>
386.1083319

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9782660967520774

> <JCHEM_AVERAGE_POLARIZABILITY>
36.136824479466846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
4.210006764666667

> <ALOGPS_LOGS>
-8.16

> <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>
8.88

> <JCHEM_REFRACTIVITY>
116.63760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homochlorcyclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003097

> <NAME>
Homochlorcyclizine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB15979

> <DRUG_NAME>
Homochlorcyclizine

> <CAS_NUMBER>
1982-36-1

> <UNII>
M1YE3TK8NA

$$$$