7455
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    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
    2.0000   -0.2500    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
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    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
    2.2460   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  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>
7455

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
135

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACAmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiAMQAkwAEIqYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-methylbenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-methylbenzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 4-methylbenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-methylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzoic acid methyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
QSSJZLPUHJDYKF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
150.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.17

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

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

>  <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  5  8
3  6  8
4  7  8
4  8  8
5  7  8
6  8  8

$$$$
