Mrv1652306031606352D          

 11 11  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  2  3  0  0  0  0
  9  3  3  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043083

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(SC(N)=C1C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3S/c1-4-5(2-8)7(10)11-6(4)3-9/h10H2,1H3

> <INCHI_KEY>
GCSCENSWKWQJQG-UHFFFAOYSA-N

> <FORMULA>
C7H5N3S

> <MOLECULAR_WEIGHT>
163.2

> <EXACT_MASS>
163.020418347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.849325250590805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3-methylthiophene-2,4-dicarbonitrile

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4488109726666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3894863487746

> <JCHEM_PKA_STRONGEST_BASIC>
-7.657634807881451

> <JCHEM_POLAR_SURFACE_AREA>
73.6

> <JCHEM_REFRACTIVITY>
43.29260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-3-methylthiophene-2,4-dicarbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-Thiophenedicarbonitrile, 5-amino-3-methyl-

> <CAS>
52603-48-2

$$$$