Mrv1909 07232117282D          

 11 10  0  0  1  0            999 V2000
   -1.4289    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  1 11  1  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  6  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02263

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

> <INCHI_KEY>
LXJXRIRHZLFYRP-VKHMYHEASA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03834772101151172

> <JCHEM_AVERAGE_POLARIZABILITY>
12.526822266918892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8009217683333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.423410991622275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3972513038137564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7612158010186447

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
30.331

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceraldehyde-3-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02263

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-glyceraldehyde 3-phosphate

> <SYNONYMS>
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal; D-Glyceraldehyde 3-phosphate; Glyceraldehyde-3-phosphate

$$$$