22648392
  -OEChem-04192416062D

 21 20  0     0  0  0  0  0  0999 V2000
    4.7690   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22648392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
69.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)butane-1,2,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)butane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)butane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)butane-1,2,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)butane-1,2,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolbutane-1,2,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O4/c6-2-1-5(9,3-7)4-8/h6-9H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
WCIUPRYBQKMARP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
136.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
136.15

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

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$