123745
  -OEChem-04252412332D

 26 25  0     0  0  0  0  0  0999 V2000
    5.9702   -0.0154    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    2.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306   -2.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    0.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -2.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -0.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    0.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    3.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -3.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732   -0.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADESAgAAACAAAAxAIQACQCIIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phosphonooxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phosphonooxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phosphonooxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-phosphonooxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phosphonooxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phosphonooxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9O10P/c7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
XTRHYDMWPCTCKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
271.99333348

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
272.10

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

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

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.99333348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$