11370
  -OEChem-04282423372D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    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 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqAcWAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-methoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
o-anisic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
ILUJQPXNXACGAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
152.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344113

> <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>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
