19844
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  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>
19844

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYfK7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-hydroxy-3-methoxy-benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-hydroxy-3-methoxybenzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 4-hydroxy-3-methoxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-methoxy-4-oxidanyl-benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzoic acid methyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
182.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)OC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
55.8

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

$$$$
