10778
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10778

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyDoAABACIAiDSCAACCAAgIAAIiAAGCIgMJiKEMRqCOiCkwBEIqAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
o-tolyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2-methylphenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methylphenyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2-methylphenyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methylphenyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid o-tolyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AMZORBZSQRUXNC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
150.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  4  8
3  5  8
4  6  8
5  8  8
6  9  8
8  9  8

$$$$
