Mrv1652306031606442D          

 17 17  0  0  0  0            999 V2000
    3.1475    2.7532    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
    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
    1.2352    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
    2.1913    1.6913    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
    1.5783    2.2433    0.0000 O   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
    2.9760    1.9462    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  3  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043239

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3

> <INCHI_KEY>
BLYLWUDQKYBGJD-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O4S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.036127984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.954417381874382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.866412704333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.50019725123783

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.161544694086235

> <JCHEM_PKA_STRONGEST_BASIC>
-6.800259454095293

> <JCHEM_POLAR_SURFACE_AREA>
102.41

> <JCHEM_REFRACTIVITY>
60.63180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

> <CAS>
674773-12-7

$$$$