Mrv1909 09242017232D          

 17 19  0  0  0  0            999 V2000
    0.7761    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    2.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.3522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6  7  1  0  0  0  0
 10 17  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15881

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C2C=CC=CC2=C(CC2=NCCN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)

> <INCHI_KEY>
GPPLXTFJYCQMRB-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN2

> <MOLECULAR_WEIGHT>
244.72

> <EXACT_MASS>
244.0767261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993433757363208

> <JCHEM_AVERAGE_POLARIZABILITY>
26.00427617669626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chloronaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.7971616260000003

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.18239781128791

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
70.32430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clonazoline

> <SYNONYMS>
Clonazolina; Clonazoline; Clonazolinum

> <SALTS>
Clonazoline hydrochloride

$$$$