3516
  -OEChem-02201919023D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.6032   -0.2421   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.3452    1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    0.6062   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.9329   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.6306    0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4813   -1.2532    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    0.0702   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -0.4316   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.6609   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.7282   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.4547    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -1.9343    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.8429    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    2.9927    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.3931    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -2.0055   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.7342    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -0.6164   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.9129   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -2.6056   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.2535    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.7342    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -2.9444    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -1.0048    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -0.1378   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    2.9993   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    2.9747    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    3.9324   -0.0680 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  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00874

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

> <INCHI_KEY>
HSRJKNPTNIJEKV-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.2158

> <EXACT_MASS>
198.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.591929766068017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methoxyphenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.33746633066666665

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562404965443942

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62414456527859

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968617563618232

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
51.239200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$