9547954
  -OEChem-05092416092D

  9  8  0     0  0  0  0  0  0999 V2000
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
19.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAACAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methanetetrol

> <PUBCHEM_IUPAC_CAS_NAME>
methanetetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
methanetetrol

> <PUBCHEM_IUPAC_NAME>
methanetetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanetetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanetetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH4O4/c2-1(3,4)5/h2-5H

> <PUBCHEM_IUPAC_INCHIKEY>
RXCVUXLCNLVYIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
80.01095860

> <PUBCHEM_MOLECULAR_FORMULA>
CH4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
80.04

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

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
80.01095860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$