59
  -OEChem-05302104112D

 18 17  0     1  0  0  0  0  0999 V2000
    6.0010    0.3100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    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  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  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
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
182

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABEAQAAAAAQAABIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-phosphonooxy-propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-phosphonooxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-phosphonooxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyl-2-phosphonooxy-propanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
GXIURPTVHJPJLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
185.99293956

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
186.06

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

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

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.99293956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9  10  3

$$$$
