8176
 OpenBabel05082101102D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.9282    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8176

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAMCCAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid octyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octyl formate

>  <PUBCHEM_IUPAC_NAME>
octyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid octyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AVBRYQRTMPHARE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
158.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
