Mrv1652306031609272D          

 16 18  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    2.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    3.4670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045572

> <DATABASE_NAME>
chemdb

> <SMILES>
N=C1NC(=CS1)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,14,15)

> <INCHI_KEY>
GWDNDNTTXIIXRS-UHFFFAOYSA-N

> <FORMULA>
C13H10N2S

> <MOLECULAR_WEIGHT>
226.3

> <EXACT_MASS>
226.056469504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.57435528954924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(naphthalen-2-yl)-2,3-dihydro-1,3-thiazol-2-imine

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.777152217333333

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.462596392581299

> <JCHEM_PKA_STRONGEST_BASIC>
2.4915484961586603

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
79.5368

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(naphthalen-2-yl)-3H-1,3-thiazol-2-imine

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-(2-naphthyl)-1,3-thiazol-2-amine

> <CAS>
21331-43-1

$$$$