44134911
  DSViewer          3D                             0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.5869    0.7335    0.0004 O   0  0  0  0  0  0  0  0  0  1
    1.9602   -1.0813   -0.0002 O   0  0  0  0  0  0  0  0  0  2
    4.3319    0.1280    0.0001 C   0  0  0  0  0  0  0  0  0  3
    5.5837    1.0218    0.0003 C   0  0  0  0  0  0  0  0  0  4
    3.0745    1.0151    0.0004 C   0  0  0  0  0  0  0  0  0  5
    6.8133    0.1630   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    1.8489    0.1493    0.0002 C   0  0  0  0  0  0  0  0  0  7
    8.0178    0.7293    0.0001 C   0  0  0  0  0  0  0  0  0  8
    9.2501   -0.1275   -0.0003 C   0  0  0  0  0  0  0  0  0  9
    4.3337   -0.5008   -0.8903 H   0  0  0  0  0  0  0  0  0 10
    4.3338   -0.5013    0.8900 H   0  0  0  0  0  0  0  0  0 11
    5.5804    1.6511   -0.8896 H   0  0  0  0  0  0  0  0  0 12
    5.5805    1.6506    0.8906 H   0  0  0  0  0  0  0  0  0 13
    3.0743    1.6439    0.8908 H   0  0  0  0  0  0  0  0  0 14
    3.0743    1.6444   -0.8895 H   0  0  0  0  0  0  0  0  0 15
    6.7206   -0.9231   -0.0004 H   0  0  0  0  0  0  0  0  0 16
    8.1093    1.8154    0.0004 H   0  0  0  0  0  0  0  0  0 17
   10.1353    0.5084   -0.0001 H   0  0  0  0  0  0  0  0  0 18
    9.2555   -0.7567   -0.8903 H   0  0  0  0  0  0  0  0  0 19
    9.2556   -0.7572    0.8894 H   0  0  0  0  0  0  0  0  0 20
   -0.1037    0.0250    0.0003 H   0  0  0  0  0  0  0  0  0 21
  1  7  1  0  0  0
  1 21  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  8  2  0  0  0
  6 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  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>
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>
128.084

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
128.169

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.084

> <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

$$$$
