295
  Mrv0541 02241213052D          

 16 16  0  0  0  0            999 V2000
    0.8928   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    0.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8928    0.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.9768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5361    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    0.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.7357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7 15  1  6  0  0  0
  9  7  1  0  0  0  0
  9 16  1  1  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
  9 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06946

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C(O)=O)[C@@]([H])(O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1

> <INCHI_KEY>
DWYLYIVEFVSGCP-YUMQZZPRSA-N

> <FORMULA>
C9H9FO4

> <MOLECULAR_WEIGHT>
200.1638

> <EXACT_MASS>
200.048486981

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998145252141843

> <JCHEM_AVERAGE_POLARIZABILITY>
17.61149401782196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.4082026389999999

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.018951538553644

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.270677486624023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.590229370609452

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
44.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

$$$$