Mrv1909 09252021452D          

 12 12  0  0  0  0            999 V2000
   -0.0029   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15886

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carvasept

> <SYNONYMS>
Carvasept; Chlorcarvacrol; Chlorocarvacrol; MCIT

$$$$