70524430
  -OEChem-05132407192D

 23 22  0     0  0  0  0  0  0999 V2000
    4.0230    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4300    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 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70524430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
146

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSiAACCAAkIAAIiAEGCMgMJjKENRqAcSAkwBEIuYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
formaldehyde;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
formaldehyde;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
formaldehyde;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
formaldehyde;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanal;3-methoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formaldehyde;m-anisic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3.CH2O/c1-11-7-4-2-3-6(5-7)8(9)10;1-2/h2-5H,1H3,(H,9,10);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AGNLELWDYSRBJB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
182.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.17

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.05790880

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$