151727
  -OEChem-02201919033D

 27 27  0     1  0  0  0  0  0999 V2000
    0.4372    0.2277    0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.4049   -1.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -1.9180    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.7582    1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.3357    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.2100   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    0.5518   -0.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9109    0.4399    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.6380    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.7450    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.4085   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.9744    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -0.1381    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.8978   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -2.9615    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    1.9712    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.6838   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    1.3032   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.6123    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -1.1948   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    2.9913   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.0777   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.7108   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -2.9365    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -3.9106    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.9544   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    0.3280    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1OCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-14-8-4-2-3-5-9(8)15-6-7(11)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)

> <INCHI_KEY>
MXVBBOLVTSAHEX-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.499891160563966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.6577408686666668

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492574938740187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367006577825839

> <JCHEM_PKA_STRONGEST_BASIC>
-4.143060697317202

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
51.10660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$