122357
  -OEChem-05302104202D

 21 20  0     1  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   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
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  9  3  1  1  0  0  0
  3 18  1  0  0  0  0
 11  4  1  6  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIAAAAAAxAIQAgQgIIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2,3-bis(oxidanyl)-4-oxidanylidene-butyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R)-2,3-dihydroxy-4-keto-butyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
200.00858962

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
200.08

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@H](C=O)O)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.00858962

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
9  3  5
11  4  6

$$$$
