Mrv1909 07262215432D          

  9  9  0  0  0  0            999 V2000
    0.3632   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.6465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    1.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16864

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

> <INCHI_KEY>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

> <FORMULA>
C7H7ClO

> <MOLECULAR_WEIGHT>
142.58

> <EXACT_MASS>
142.0185425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008162687222757942

> <JCHEM_AVERAGE_POLARIZABILITY>
14.02955146677764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3-methylphenol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.7871465599999996

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08460728680387

> <JCHEM_PKA_STRONGEST_BASIC>
-6.26165794493346

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.8849

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16864

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Chlorocresol

> <SYNONYMS>
3-Methyl-4-chlorophenol; 4-Chloro-3-methyl phenol; Chlorocresol; p-Chloro-m-cresol

$$$$