670
  -OEChem-02210610032D

 12 11  0     0  0  0  0  0  0999 V2000
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgBAgAAAACgAACAAAQgAAIAAACAAAAAABAAAAAEAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dihydroxypropan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dihydroxypropan-2-one

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dihydroxypropan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dihydroxypropan-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

> <PUBCHEM_CACTVS_XLOGP>
-1.03

> <PUBCHEM_OPENEYE_MF>
C3H6O3

> <PUBCHEM_OPENEYE_MW>
90.0779

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

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

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
150342

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000096264

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-Dihydroxy-2-propanone
1,3-Dihydroxyacetone
1,3-Dihydroxydimethyl ketone
1,3-Dihydroxypropanone
2-Propanone, 1,3-dihydroxy
2-Propanone, 1,3-dihydroxy-
4-01-00-04119 (Beilstein Handbook Reference)
96-26-4
AI3-24477
BRN 1740268
CCRIS 4899
Chromelin
DIHYDROXY ACETONE
Dihydroxyacetone
Dihyxal
EINECS 202-494-5
NSC-24343
Otan
Oxantin
Oxatone
Soleal
Triulose
Viticolor

> <PUBCHEM_GENERIC_REGISTRY_NAME>
96-26-4

> <PUBCHEM_XREF_EXT_ID>
000096264

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000096264

> <PUBCHEM_CID_ASSOCIATIONS>
670  1

$$$$