16523
  -OEChem-04232402572D

 20 20  0     0  0  0  0  0  0999 V2000
    5.1350    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.4030    1.9050    0.0000 O   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   -0.0950    0.0000 C   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
    3.4030   -1.0950    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
    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    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 H   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
    2.0000    0.0950    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
    4.8059   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  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 10  1  0  0  0  0
 10 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
16523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqAcUAl4BUIuYeI7CzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxybenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,4-dihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2,4-dihydroxybenzoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxybenzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IIFCLXHRIYTHPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
168.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
168.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(C=C(C=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C=C(C=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
