84556
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    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   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84556

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqCOiCkwBEIqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
p-tolyl butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid (4-methylphenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-methylphenyl) butanoate

>  <PUBCHEM_IUPAC_NAME>
(4-methylphenyl) butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl) butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid p-tolyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RRXBRABFDRJAPX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
178.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1=CC=C(C=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC1=CC=C(C=C1)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  12  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$
