964
 OpenBabel05082101102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   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
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
964

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAEAQAAAAAQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-oxo-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-oxopropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyl-2-oxidanylidene-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-keto-propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

>  <PUBCHEM_IUPAC_INCHIKEY>
HHDDCCUIIUWNGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
104.010959

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
104.06

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

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

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.010959

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
