445144
  -OEChem-01091900233D

 22 22  0     1  0  0  0  0  0999 V2000
    1.3626   -0.2907    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.4089   -1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.2467    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.4690    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3794   -0.1815    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.9006    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.0785    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -1.1727   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.4811   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3473    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.9040   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.3561   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.0013    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -2.6516    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -2.1493   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.8676    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -2.1673   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    2.3288    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -1.6754   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.6419    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.5654   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    1.0303   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07381

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWCHELUCVWSRRS-VIFPVBQESA-N/SDF?record_type=3d

> <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

$$$$