LL2
  Mrv0541 02241213522D          

 13 14  0  0  0  0            999 V2000
   -1.0496    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.9334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08114

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=C(CC2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)

> <INCHI_KEY>
FJIMLXBJUVLMMN-UHFFFAOYSA-N

> <FORMULA>
C10H10N2S

> <MOLECULAR_WEIGHT>
190.265

> <EXACT_MASS>
190.05646902

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020309994307116993

> <JCHEM_AVERAGE_POLARIZABILITY>
20.001653092208127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7115960943333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.436272303325868

> <JCHEM_PKA_STRONGEST_BASIC>
5.316621124847538

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
55.1154

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-benzyl-1,3-thiazol-2-amine

$$$$