10351730
  -OEChem-04262414362D

 19 19  0     1  0  0  0  0  0999 V2000
    4.2044    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -1.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.0188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8954   -0.9323    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -0.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -2.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  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  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  ISO  1   6  13
M  END
> <PUBCHEM_COMPOUND_CID>
10351730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAAgQgAIAAAAAAAAAAAFAAAARAAQAAAQiAAAAIAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-2,2-dimethyl-(5<SUP>13</SUP>C)1,3-dioxolane-4-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-2,2-dimethyl-(513C)1,3-dioxolane-4-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m1/s1/i4+1

> <PUBCHEM_IUPAC_INCHIKEY>
YSGPYVWACGYQDJ-KAKBQJPZSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
131.06634901

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
131.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OCC(O1)C=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(O[13CH2][C@H](O1)C=O)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.06634901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  9  5

$$$$