
  Mrv0541 02231219012D          

 15 14  0  0  0  0            999 V2000
   12.6200   -9.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9054   -9.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910   -9.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910  -10.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -9.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620   -9.9165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745  -10.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475  -10.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495   -9.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9054   -8.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344   -9.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0489   -9.9165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6364  -10.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634  -10.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614   -9.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000317

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(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)

> <INCHI_KEY>
LJQLQCAXBUHEAZ-UHFFFAOYSA-N

> <FORMULA>
C3H8O10P2

> <MOLECULAR_WEIGHT>
266.0371

> <EXACT_MASS>
265.9592695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.04142870177439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[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>
1.6114650905706234

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0092438942915392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186154544612546

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
42.41609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bisphosphoglycerate

> <JCHEM_VEBER_RULE>
0

$$$$
