58969122
  -OEChem-05082402232D

 18 17  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
    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
    6.0010   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4330    0.0000 C   0  4  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
    5.6910   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    0.4330    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
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  RAD  2   7   2   8   2
M  END
> <PUBCHEM_COMPOUND_CID>
58969122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
58.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O3/c1-2-5(8,3-6)4-7/h3-4,6-8H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DQVPAOOQEDBDHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
118.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
118.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC([CH]O)([CH]O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC([CH]O)([CH]O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$