5355152
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAAAAAAQAAQAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hex-3-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-hexenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hex-3-enoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-hex-3-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hex-3-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hex-3-enoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
XXHDAWYDNSXJQM-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
114.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
114.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
