33
  -OEChem-05241311212D

  7  6  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  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
M  END
> <PUBCHEM_COMPOUND_CID>
33

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
20

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAAAAOggEIAAAAAAAAIAAgQgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloroacetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetaldehyde

> <PUBCHEM_IUPAC_NAME>
2-chloroacetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranylethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
77.987242

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
78.49762

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C=O)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.987242

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$