Mrv1909 02112020312D          

 10  9  0  0  0  0            999 V2000
    1.4289   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01779

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
DHCLVCXQIBBOPH-UHFFFAOYSA-N

> <FORMULA>
C3H9O6P

> <MOLECULAR_WEIGHT>
172.0737

> <EXACT_MASS>
172.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.931790614644021

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288127184427333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.165546869512347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.134625237612609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9891179827681142

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraiodothyroacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01779

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycerol 2-phosphate

> <SYNONYMS>
1,2,3-Propanetriol, 2-(dihydrogen phosphate); 1,3-Hydroxy-2-propyl dihydrogen phosphate; 2-glycerophosphate; beta-Glycerophosphoric acid; β-glycerophosphate; β-glycerophosphoric acid

$$$$