
  Mrv0541 02231218522D          

 11 10  0  0  0  0            999 V2000
   -1.4221   -0.1100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.1225    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000229

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
LFLUCDOSQPJJBE-UHFFFAOYSA-N

> <FORMULA>
C3H5O7P

> <MOLECULAR_WEIGHT>
184.0414

> <EXACT_MASS>
183.977289026

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.689006616785996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-0.8749401239999998

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.771821818294329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0202501691523165

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
30.564799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphohydroxypyruvate

> <JCHEM_VEBER_RULE>
0

$$$$
