Mrv1652306031608272D          

 13 13  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
    1.6145   -2.2438    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
    1.2352    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
    1.4652   -0.8227    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
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  3  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044664

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(C)C(C#N)=C(N)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3

> <INCHI_KEY>
PDDIXJQTRLVRCG-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O2S

> <MOLECULAR_WEIGHT>
196.22

> <EXACT_MASS>
196.03064868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.248047081809517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5961917483333332

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.355233547799035

> <JCHEM_PKA_STRONGEST_BASIC>
-7.109581450090571

> <JCHEM_POLAR_SURFACE_AREA>
76.11

> <JCHEM_REFRACTIVITY>
49.596300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

> <CAS>
61320-65-8

$$$$