78435
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  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
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78435

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGCMgIJzaCNRqAcUAl4BUIuQeI7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2,4-dihydroxy-3,6-dimethyl-benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxy-3,6-dimethylbenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,4-dihydroxy-3,6-dimethylbenzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2,4-dihydroxy-3,6-dimethylbenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3,6-dimethyl-2,4-bis(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UUQHKWMIDYRWHH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
196.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1C(=O)OC)O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1C(=O)OC)O)C)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$
