61278
 OpenBabel05082101102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7320   -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
    6.3301   -0.0600    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
    5.4641   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    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  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61278

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
49.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAMACAAABACIACBCiAAAAAAAAAAIAAAAAAAABAAAIQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid prop-2-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl formate

>  <PUBCHEM_IUPAC_NAME>
prop-2-enyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid allyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHHZHHSFKCANOC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
86.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
86.09

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
86.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
