Mrv1909 02082117102D          

 14 16  0  0  0  0            999 V2000
   -0.0320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.0000    0.0000 C   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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16561

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CN2CC(N=C2S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2

> <INCHI_KEY>
HLFSDGLLUJUHTE-UHFFFAOYSA-N

> <FORMULA>
C11H12N2S

> <MOLECULAR_WEIGHT>
204.29

> <EXACT_MASS>
204.072119568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4857847972601052

> <JCHEM_AVERAGE_POLARIZABILITY>
22.224687049344613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole

> <JCHEM_LOGP>
2.3582269016666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.975299007898724

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
60.07840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetramisole

> <SYNONYMS>
Levamisole DL-form; Tetramisol; Tetramisole; Tetramisolum

$$$$