17756737
  -OEChem-04232412012D

 16 15  0     0  0  0  0  0  0999 V2000
    5.1350    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  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 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
59.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAMACAAABgAIAAAAiAAAAAAAAAAAAAAAAAABEAAAAAAAQAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid 1,3-dihydroxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl formate

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid (2-hydroxy-1-methylol-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O4/c5-1-4(2-6)8-3-7/h3-6H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
LDVVTQMJQSCDMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
120.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
120.10

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.04225873

> <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

$$$$