131621216
  -OEChem-10112120572D

 23 23  0     0  0  0  0  0  0999 V2000
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 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>
131621216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACAAAgIAAIiAEGiIgJJjKCFRKAcAEkwBEJmAfK7LzOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(2,3-dihydroxyphenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,3-dihydroxyphenyl)acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(2,3-dihydroxyphenyl)acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(2,3-dihydroxyphenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2,3-bis(oxidanyl)phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,3-dihydroxyphenyl)acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O4/c1-13-8(11)5-6-3-2-4-7(10)9(6)12/h2-4,10,12H,5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZYDXGEDHRLXIPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
182.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1=C(C(=CC=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1=C(C(=CC=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
