44134911
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    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
    7.7331    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  3  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44134911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hept-5-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-heptenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hept-5-enoic acid

>  <PUBCHEM_IUPAC_NAME>
hept-5-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hept-5-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hept-5-enoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2-3H,4-6H2,1H3,(H,8,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
KPSZWAJWFMFMFF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
128.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.17

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CCCCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  8  1

$$$$
