8791
 OpenBabel05082101102D

 51 51  0  0  0  0  0  0  0  0999 V2000
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    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
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.2500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8791

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
244

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEACIgIJjKAMRiCMAAkwAEIqAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl dodecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid (phenylmethyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl dodecanoate

>  <PUBCHEM_IUPAC_NAME>
benzyl dodecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) dodecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid benzyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QNRYOQRUGRVBRL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.8

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OCC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$
