579
  Mrv0541 02231214472D          

 20 23  0  0  1  0            999 V2000
    7.2861    1.3858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -1.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00579

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/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

> <INCHI_KEY>
ZPXSCAKFGYXMGA-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN2O

> <MOLECULAR_WEIGHT>
284.74

> <EXACT_MASS>
284.071640755

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000698183617893094

> <JCHEM_AVERAGE_POLARIZABILITY>
29.487242593224494

> <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

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.4352790006666662

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613320052308882

> <JCHEM_PKA_STRONGEST_BASIC>
3.8591774104279892

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
79.42210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00579

> <SECONDARY_ACCESSION_NUMBERS>
APRD01085

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mazindol

> <SYNONYMS>
Mazindol; Mazindolo; Mazindolum

> <PRODUCTS>
Sanorex

> <INTERNATIONAL_BRANDS>
Dimagrir; Fagolip Plus; Mazanor; Teronac

> <SALTS>
Mazindol hydrochloride

$$$$