16124
  -OEChem-04272400322D

 15 14  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAgACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphonomethylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
phosphonomethylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
phosphonomethylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
phosphonomethylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphonomethylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphonomethylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
MBKDYNNUVRNNRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
175.96396190

> <PUBCHEM_MOLECULAR_FORMULA>
CH6O6P2

> <PUBCHEM_MOLECULAR_WEIGHT>
176.00

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.96396190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$