638122
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  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 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAAAAEgABAAAAQAAEAAAAAAIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-pent-2-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-pentenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-pent-2-enoic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-pent-2-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-pent-2-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-pent-2-enoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
YIYBQIKDCADOSF-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
100.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.12

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
