Mrv1652306031606322D          

 27 27  0  0  0  0            999 V2000
    2.1502    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    4.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    3.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    3.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.9435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  6  3  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043024

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O8S/c1-23-11(19)5-9-10(6-17)15(27-14(9)16(22)26-4)18(7-12(20)24-2)8-13(21)25-3/h5,7-8H2,1-4H3

> <INCHI_KEY>
AYCCQDIBOMUCEW-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O8S

> <MOLECULAR_WEIGHT>
398.39

> <EXACT_MASS>
398.078386722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73978661102139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0511372456666668

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.706989056217154

> <JCHEM_PKA_STRONGEST_BASIC>
-6.553238599389396

> <JCHEM_POLAR_SURFACE_AREA>
132.23000000000002

> <JCHEM_REFRACTIVITY>
92.06739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
674773-13-8

$$$$