112049
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112049

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
284

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyloct-6-enyl benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid 3,7-dimethyloct-6-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyloct-6-enyl benzoate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethyloct-6-enyl benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyloct-6-enyl benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid 3,7-dimethyloct-6-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UDPCCAUIDDVTEL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.8

>  <PUBCHEM_EXACT_MASS>
260.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)CCOC(=O)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)CCOC(=O)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  7  3

$$$$
