31265
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.6980    0.8478    0.0001 O   0  0  0  0  0  0  0  0  0  1
    3.9734   -1.0422   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    7.7037    0.8584    0.0004 C   0  0  0  0  0  0  0  0  0  3
    6.4036    0.0364    0.0001 C   0  0  0  0  0  0  0  0  0  4
    8.9127   -0.0934    0.0004 C   0  0  0  0  0  0  0  0  0  5
    5.1973    0.9910    0.0002 C   0  0  0  0  0  0  0  0  0  6
   10.2131    0.7306    0.0008 C   0  0  0  0  0  0  0  0  0  7
    3.9271    0.1938   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    1.6389   -0.1127   -0.0002 C   0  0  0  0  0  0  0  0  0  9
    0.2847    0.6187    0.0001 C   0  0  0  0  0  0  0  0  0 10
    7.7362    1.4868   -0.8896 H   0  0  0  0  0  0  0  0  0 11
    7.7359    1.4865    0.8907 H   0  0  0  0  0  0  0  0  0 12
    6.3705   -0.5916   -0.8902 H   0  0  0  0  0  0  0  0  0 13
    6.3703   -0.5920    0.8901 H   0  0  0  0  0  0  0  0  0 14
    8.8804   -0.7218    0.8904 H   0  0  0  0  0  0  0  0  0 15
    8.8807   -0.7215   -0.8898 H   0  0  0  0  0  0  0  0  0 16
    5.2315    1.6190    0.8904 H   0  0  0  0  0  0  0  0  0 17
    5.2316    1.6194   -0.8899 H   0  0  0  0  0  0  0  0  0 18
   11.0704    0.0575    0.0008 H   0  0  0  0  0  0  0  0  0 19
   10.2453    1.3591    0.8908 H   0  0  0  0  0  0  0  0  0 20
   10.2456    1.3595   -0.8889 H   0  0  0  0  0  0  0  0  0 21
    1.7147   -0.7369   -0.8905 H   0  0  0  0  0  0  0  0  0 22
    1.7147   -0.7375    0.8897 H   0  0  0  0  0  0  0  0  0 23
   -0.5236   -0.1125   -0.0001 H   0  0  0  0  0  0  0  0  0 24
    0.2087    1.2439   -0.8896 H   0  0  0  0  0  0  0  0  0 25
    0.2087    1.2433    0.8902 H   0  0  0  0  0  0  0  0  0 26
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SHZIWNPUGXLXDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
144.115

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
144.211

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.115

> <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>
0

> <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

$$$$