104752
  -OEChem-05072411282D

  3  2  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   2  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   2  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   3   3   3
M  END
> <PUBCHEM_COMPOUND_CID>
104752

> <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_INCHI>
InChI=1S/H2O/h1H2/i/hT2

> <PUBCHEM_IUPAC_INCHIKEY>
XLYOFNOQVPJJNP-PWCQTSIFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
22.027013182

> <PUBCHEM_MOLECULAR_FORMULA>
H2O

> <PUBCHEM_MOLECULAR_WEIGHT>
22.031

> <PUBCHEM_OPENEYE_CAN_SMILES>
O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]O[3H]

> <PUBCHEM_CACTVS_TPSA>
1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
22.027013182

> <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

$$$$