8025
  -OEChem-11232502512D

 11 10  0     0  0  0  0  0  0999 V2000
    3.7321   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
26.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAMCCAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl formate

> <PUBCHEM_IUPAC_NAME>
ethyl formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBJINCZRORDGAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
74.036779430

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
74.08

> <PUBCHEM_SMILES>
CCOC=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCOC=O

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.036779430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
