15907
  -OEChem-10051722113D

 20 20  0     0  0  0  0  0  0999 V2000
    4.3130    0.6670   -0.0040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.7886    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.7701    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.2812    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.4513    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.2962   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.8918    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -1.4488    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    1.2376   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.2402   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.8950    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.9138   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.9514    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -0.8925   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.7189    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -2.4967    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.2881   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.8909   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.2626    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2

> <INCHI_KEY>
GEGSSUSEWOHAFE-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO2

> <MOLECULAR_WEIGHT>
172.61

> <EXACT_MASS>
172.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.219744751537732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenoxy)ethan-1-ol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7295172146666666

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173086732204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094918633338

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
43.6183

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophetanol

> <JCHEM_VEBER_RULE>
1

$$$$