61
  -OEChem-04262405242D

 23 22  0     1  0  0  0  0  0999 V2000
    6.0010    1.1550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  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>
61

> <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>
AAADccBAPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABAAQAAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-diphosphonooxypropionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
XOHUEYCVLUUEJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
265.95927044

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.04

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)OP(=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  14  3

$$$$