21874
  -OEChem-09252017453D

 25 25  0     0  0  0  0  0  0999 V2000
    1.2384   -2.6979    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    2.0751   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    0.1985   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.0065    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    0.9351    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.9327   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.1182    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -1.2833    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.3107   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -1.4354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -0.7530    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.9604    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    0.9887    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.4098    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.4056   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.9865   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    1.9578   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    2.1217    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -2.4314   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -1.5516   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -0.0435    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -0.0429   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    1.8338   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15886

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClO/c1-6(2)8-5-10(12)7(3)4-9(8)11/h4-6,12H,1-3H3

> <INCHI_KEY>
AFFXNOIULZQAML-UHFFFAOYSA-N

> <FORMULA>
C10H13ClO

> <MOLECULAR_WEIGHT>
184.66

> <EXACT_MASS>
184.0654927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0867804299696644e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.968280790280275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.032155710666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388618694778932

> <JCHEM_PKA_STRONGEST_BASIC>
-6.250275000538049

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
52.0757

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvasept

> <JCHEM_VEBER_RULE>
1

$$$$