75187
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75187

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAACIgIJiKAMRiCMAAkwAEIqAeAwDAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
p-tolylmethyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4-methylphenyl)methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-methylphenyl)methyl acetate

>  <PUBCHEM_IUPAC_NAME>
(4-methylphenyl)methyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl)methyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4-methylbenzyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WDCUPFMSLUIQBH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)COC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  6  8
3  7  8
4  8  8
4  9  8
6  8  8
7  9  8

$$$$
