59033965
  -OEChem-04262415242D

 20 19  0     0  0  0  0  0  0999 V2000
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59033965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAICAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl (Z)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-hydroxy-2-butenoic acid prop-2-enyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl (<I>Z</I>)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_NAME>
prop-2-enyl (Z)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl (Z)-3-oxidanylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-hydroxybut-2-enoic acid allyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3,5,8H,1,4H2,2H3/b6-5-

> <PUBCHEM_IUPAC_INCHIKEY>
WDESEWNFXQALDH-WAYWQWQTSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
142.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
142.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)OCC=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/C(=O)OCC=C)/O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$