118521
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 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
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118521

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNBqAcUAl4BUIuYeI7GzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2,4-dihydroxy-3-methyl-benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxy-3-methylbenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,4-dihydroxy-3-methylbenzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2,4-dihydroxy-3-methylbenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-methyl-2,4-bis(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxy-3-methyl-benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h3-4,10-11H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GDNUTKRFRLPQAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
182.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1O)C(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1O)C(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

>  <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>
5  6  8
5  8  8
6  7  8
7  9  8
8  10  8
9  10  8

$$$$
