Phosphatidylinositol phosphate.mol
  Mrv0541 02231219222D          

  7  6  0  0  0  0            999 V2000
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002127

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)

> <INCHI_KEY>
OLQOVQTWRIJPRE-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S

> <MOLECULAR_WEIGHT>
122.143

> <EXACT_MASS>
122.003764748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.980790086499548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.4232775486666668

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.947769852378148

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.733118497709343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921683525194795

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
26.566100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-mercaptolactic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002127

> <GENERIC_NAME>
3-Mercaptolactic acid

> <SYNONYMS>
3-mercaptolactate; b-Mercaptolactate; b-Mercaptolactic acid; beta-Mercaptolactate; beta-Mercaptolactic acid

$$$$