729
  -OEChem-05241314382D

 17 16  0     1  0  0  0  0  0999 V2000
    3.4030   -0.4720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  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
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEAQAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
LXJXRIRHZLFYRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
169.998025

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
170.057842

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.998025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  13  3

$$$$