Mrv1652312051604282D          

 10  9  0  0  0  0            999 V2000
   -1.5636   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    0.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.5274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001965

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5,8H,1H3;1H

> <INCHI_KEY>
AXHWIVKRWPJSOF-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO2

> <MOLECULAR_WEIGHT>
160.6

> <EXACT_MASS>
160.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.684121736469354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyphenol hydrochloride

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977540753803286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8904950754181264

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiacol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001965

> <NAME>
Guaiacol hydrochloride

> <DRUG_DRUGBANK_ID>
DB11359

> <DRUG_NAME>
Guaiacol

$$$$