855
  -OEChem-04272401012D

 11 10  0     1  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
33.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAAgQgAIAAAAAAAAAAAFAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxypropanal

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxypropanal

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylpropanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxypropionaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BSABBBMNWQWLLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
74.036779430

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
74.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.036779430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  1  3

$$$$