683
  -OEChem-05142421382D

 23 22  0     1  0  0  0  0  0999 V2000
    8.5991   -0.4050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.9980    0.0000 H   0  0  0  0  0  0  0  0  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
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABEAQAAAAAAAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphono 2-hydroxy-3-phosphonooxy-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-phosphonooxypropanoic acid phosphono ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phosphono 2-hydroxy-3-phosphonooxypropanoate

> <PUBCHEM_IUPAC_NAME>
phosphono 2-hydroxy-3-phosphonooxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphono 2-oxidanyl-3-phosphonooxy-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-phosphonooxy-propionic acid phosphono ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
LJQLQCAXBUHEAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.9

> <PUBCHEM_EXACT_MASS>
265.95927044

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.04

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

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

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.95927044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  4  3

$$$$