12251
  -OEChem-11232513202D

 12 11  0     0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
50

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAICCAAABgAIAACQCAIAAAAAAAAAAABAAAABAAAAAAQAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxyacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-methoxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
RMIODHQZRUFFFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
90.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
90.08

> <PUBCHEM_SMILES>
COCC(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
