4059
  -OEChem-10061700253D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.4414   -0.0462    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    0.3971   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.3924    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.6421   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2184   -1.1295   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1205    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.0706    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.0375    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -1.3720    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.9431   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    2.3859    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.4663   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.3089   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -1.4473   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -1.5293   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.9212    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.7839    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.8302    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -2.2979    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.8350   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.1915    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    2.4893   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    2.5321    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -2.4405   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.3825   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.1028   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    1.0617   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC=C1OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3

> <INCHI_KEY>
JWDYCNIAQWPBHD-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.219

> <EXACT_MASS>
182.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69502877157406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0085589856666668

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562423820861877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6242909228943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686165284655273

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
49.81720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mephenesin

> <JCHEM_VEBER_RULE>
0

$$$$