81464
 OpenBabel05082101102D

 41 40  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81464

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptyl hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid heptyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptyl hexanoate

>  <PUBCHEM_IUPAC_NAME>
heptyl hexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptyl hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid heptyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QEKCBKVWQYEUGY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
214.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
214.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOC(=O)CCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOC(=O)CCCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
