81591
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81591

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
183

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptyl benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid heptyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptyl benzoate

>  <PUBCHEM_IUPAC_NAME>
heptyl benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptyl benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid heptyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UMFTYCUYCNMERS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.2

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOC(=O)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOC(=O)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$
