Mrv1909 11242017492D          

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   -1.4192    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8481    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0412    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15932

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3/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

> <INCHI_KEY>
CJXAEXPPLWQRFR-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN3

> <MOLECULAR_WEIGHT>
325.84

> <EXACT_MASS>
325.1345754

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9974303480776419

> <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

> <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>
clemizole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15932

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Clemizole

> <SYNONYMS>
Clemizol; Clemizole; Clemizolo; Clemizolum

> <SALTS>
Clemizole hydrochloride

$$$$