668
  -OEChem-05302104122D

 17 16  0     0  0  0  0  0  0999 V2000
    3.4030   -0.3170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1270    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  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACASggAIAAAAAAxAIQIAQAIIAAAAAAAAAAABAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-2-oxo-propyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(3-hydroxy-2-oxopropyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hydroxy-2-oxopropyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-2-oxopropyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-oxidanyl-2-oxidanylidene-propyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-hydroxy-2-keto-propyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
GNGACRATGGDKBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
169.99802494

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
170.06

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.99802494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
