ChEBI
  Mrv0541 02241222312D          

 15 14  0  0  1  0            999 V2000
    9.5710   -7.8075    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778   -7.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811   -7.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844   -7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5643   -8.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0973   -7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170   -7.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0973   -6.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5300   -7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170   -8.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530   -7.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0496   -7.8209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631   -7.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0630   -7.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0429   -8.5841    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
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003531

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

> <INCHI_KEY>
LJQLQCAXBUHEAZ-UWTATZPHSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.009365591090717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.2961706616666664

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6114650905706243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0092438942915392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186154544612546

> <JCHEM_POLAR_SURFACE_AREA>
170.81999999999996

> <JCHEM_REFRACTIVITY>
42.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bisphospho-D-glycerate

> <JCHEM_VEBER_RULE>
0

$$$$
