45
  -OEChem-04192421422D

 12 11  0     0  0  0  0  0  0999 V2000
    4.2690   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAQIAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypropanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxypropanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylpropanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxymalonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
ROBFUDYVXSDBQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
120.00587322

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
120.06

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

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.00587322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$