6440878
  -OEChem-05132417562D

 24 22  0     0  0  0  0  0  0999 V2000
    2.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    5.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgCIACDSCAAACAAAAAAICAAAAEAABAAAAQAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-but-2-enoic acid;vinyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid ethenyl ester;(E)-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enoic acid;ethenyl acetate

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enoic acid;ethenyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enoic acid;ethenyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid vinyl ester;crotonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H6O2/c1-3-6-4(2)5;1-2-3-4(5)6/h3H,1H2,2H3;2-3H,1H3,(H,5,6)/b;3-2+

> <PUBCHEM_IUPAC_INCHIKEY>
VSKCCZIUZNTICH-ZPYUXNTASA-N

> <PUBCHEM_EXACT_MASS>
172.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
172.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(=O)O.CC(=O)OC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C(=O)O.CC(=O)OC=C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$