13358352
  -OEChem-10231913593D

 20 20  0     1  0  0  0  0  0999 V2000
    1.7337   -0.0303   -1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.0579    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -0.3537    1.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    1.1187    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.4793   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.5646   -0.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6285    0.7647   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -1.6439   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.8441    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -1.5645    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -0.3204    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.1714    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -1.6076   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.6781   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -2.6205   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -2.4712    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967   -0.2722    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.2298   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.9255    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.1221    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.60216269354557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.5922703229999999

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.370825435875659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303530000093164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132531240571597

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
40.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxymandelic acid

> <JCHEM_VEBER_RULE>
0

$$$$