13130
  -OEChem-05302104172D

 11 10  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
    4.2690    0.2315    0.0000 O   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
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.2685    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAACCAAAAAAAAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
CAAULPUQFIIOTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
111.99254563

> <PUBCHEM_MOLECULAR_FORMULA>
CH5O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
112.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.99254563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
