5063293
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5063293

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACAChgAICAAAABAAQBAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexoxyacetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hexoxyacetonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexoxyacetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-hexoxyacetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexoxyethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexoxyacetonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO/c1-2-3-4-5-7-10-8-6-9/h2-5,7-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VEAMDGDGVPXWDQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
141.115364

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOCC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOCC#N

>  <PUBCHEM_CACTVS_TPSA>
33

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.115364

>  <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

$$$$
