Mrv1909 12102023112D          

 24 26  0  0  0  0            999 V2000
   -0.6346    0.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -0.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    1.8583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -3.4040    0.0000 Cl  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  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
  5  7  1  0  0  0  0
 11 15  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003128

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=CC=C(CN2C(CN3CCCC3)=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1-2,5-10H,3-4,11-14H2;1H

> <INCHI_KEY>
DNFMJYXRIMLMBZ-UHFFFAOYSA-N

> <FORMULA>
C19H21Cl2N3

> <MOLECULAR_WEIGHT>
362.3

> <EXACT_MASS>
361.1112531

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7242541869803958

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43644009143183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1H-1,3-benzodiazole hydrochloride

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.232058544000001

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.419906067229508

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
94.69330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003128

> <NAME>
Clemizole hydrochloride

> <DRUG_DRUGBANK_ID>
DB15932

> <DRUG_NAME>
Clemizole

> <CAS_NUMBER>
1163-36-6

> <UNII>
85W6I13D8M

$$$$