179
  DSViewer          3D                             0

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8894    0.7924   -0.5889 O   0  0  0  0  0  0  0  0  0  1
    4.3066    2.1372   -0.3459 O   0  0  0  0  0  0  0  0  0  2
    2.9297    0.2959    0.2549 C   0  0  3  0  0  0  0  0  0  3
    4.2392    0.9168   -0.1615 C   0  0  0  0  0  0  0  0  0  4
    2.9949   -1.2451    0.2153 C   0  0  0  0  0  0  0  0  0  5
    5.4651    0.0648   -0.3493 C   0  0  0  0  0  0  0  0  0  6
    2.6928    0.6339    1.2741 H   0  0  0  0  0  0  0  0  0  7
    3.7963   -1.5922    0.8675 H   0  0  0  0  0  0  0  0  0  8
    3.1892   -1.5750   -0.8053 H   0  0  0  0  0  0  0  0  0  9
    2.0454   -1.6583    0.5558 H   0  0  0  0  0  0  0  0  0 10
    5.2188   -0.9771   -0.1450 H   0  0  0  0  0  0  0  0  0 11
    6.2457    0.3943    0.3364 H   0  0  0  0  0  0  0  0  0 12
    5.8201    0.1592   -1.3756 H   0  0  0  0  0  0  0  0  0 13
    1.0221    0.4157   -0.2983 H   0  0  0  0  0  0  0  0  0 14
  1  3  1  0  0  0
  1 14  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
58.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxybutan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-butanone

> <PUBCHEM_IUPAC_NAME>
3-hydroxybutan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanylbutan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ROWKJAVDOGWPAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
88.0524

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
88.1051

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.0524

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  7  3

$$$$
