Mrv1652302241718342D          

 21 23  0  0  0  0            999 V2000
    2.0131    1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    0.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -2.8283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002359

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O.ClH/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16;/h1-8,20H,9-10H2;1H

> <INCHI_KEY>
NIUFFPYONFMTAH-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2N2O

> <MOLECULAR_WEIGHT>
321.2

> <EXACT_MASS>
320.0483185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.409342943924607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol hydrochloride

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.4352790006666662

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613320052308886

> <JCHEM_PKA_STRONGEST_BASIC>
3.859177410427991

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
79.42210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mazindol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002359

> <NAME>
Mazindol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00579

> <DRUG_NAME>
Mazindol

> <CAS_NUMBER>
58535-70-9

> <UNII>
TYC95TXB8Q

$$$$