Mrv1718001091900232D          

 12 12  0  0  0  0            999 V2000
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1  8  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07381

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

> <INCHI_KEY>
NWCHELUCVWSRRS-VIFPVBQESA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.535058713264466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylpropanoic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.328601530666666

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.436954173717783

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.812777970192769

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152792869743224

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.4171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-atrolactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07381

> <SECONDARY_ACCESSION_NUMBERS>
DB03954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-atrolactic acid

> <SYNONYMS>
(S)-(+)-Atrolactic acid; (S)-2-Hydroxy-2-phenylpropanoic acid; (S)-2-Phenyllactic acid; (S)-atrolactic acid

$$$$