7418
  -OEChem-12090815062D

 18 18  0     0  0  0  0  0  0999 V2000
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyGCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-methylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
136.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_SUBSTANCE_ID>
10539078

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
218466180

> <PUBCHEM_SUBSTANCE_SYNONYM>
Benzoic acid, 3-methyl-
m-Toluic acid

> <PUBCHEM_XREF_EXT_ID>
218466180

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C8H8O2/c1-6-3-2-4-7%285-6%298%289%2910/h2-5H%2C1H3%2C%28H%2C9%2C10%29%0A

> <PUBCHEM_CID_ASSOCIATIONS>
7418  1

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

$$$$