2723
  -OEChem-10061700023D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8088   -0.0004   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.0002   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.2080    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -1.2079   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.0000    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.2082    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.2078   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.0003    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    2.5259   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.5263    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    2.1430    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.1464   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    2.6290    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    2.6295   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    3.3659    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.6303   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -2.6297    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -3.3662    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.9196   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

> <INCHI_KEY>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO

> <MOLECULAR_WEIGHT>
156.61

> <EXACT_MASS>
156.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.03972108163767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3,5-dimethylphenol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.3005679493333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.205083870845058

> <JCHEM_PKA_STRONGEST_BASIC>
-6.261483911966361

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.9261

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dettol

> <JCHEM_VEBER_RULE>
1

$$$$