Mrv0541 09211104522D          

 15 14  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -2.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D1680

> <SMILES>
CCOC(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=ZIUSEGSNTOUIPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.07936425841429

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
113.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO2

> <JCHEM_IUPAC>
ethyl 2-cyanoacetate

> <JCHEM_LOGP>
0.2295336089999998

> <JCHEM_MASS>
113.1146

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
27.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_TRADITIONAL_IUPAC>
ethyl cyanoacetate

$$$$