24602
 OpenBabel05082101102D

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  ISO  2   2   2   3   2
M  END
>  <PUBCHEM_COMPOUND_CID>
24602

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
0

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
deuterated water

>  <PUBCHEM_IUPAC_CAS_NAME>
deuterated water

>  <PUBCHEM_IUPAC_NAME_MARKUP>
deuterated water

>  <PUBCHEM_IUPAC_NAME>
deuterated water

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
deuterated water

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
deuterated water

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/H2O/h1H2/i/hD2

>  <PUBCHEM_IUPAC_INCHIKEY>
XLYOFNOQVPJJNP-ZSJDYOACSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.5

>  <PUBCHEM_EXACT_MASS>
20.023118

>  <PUBCHEM_MOLECULAR_FORMULA>
H2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
20.028

>  <PUBCHEM_OPENEYE_CAN_SMILES>
O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]O[2H]

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
20.023118

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
1

>  <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>
2

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
