
  Mrv0541 02231218282D          

 11 10  0  0  0  0            999 V2000
   12.7424   -7.1634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4569   -6.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   -8.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -7.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -6.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6004   -7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1549   -7.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   -5.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1714   -7.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1714   -7.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   -6.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001814

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
GXIURPTVHJPJLF-UHFFFAOYSA-N

> <FORMULA>
C3H7O7P

> <MOLECULAR_WEIGHT>
186.0572

> <EXACT_MASS>
185.99293909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.367617096790113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336347

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
31.256400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phosphoglyceric acid

> <JCHEM_VEBER_RULE>
0

$$$$
