H20
  Mrv0541 02241213422D          

 22 24  0  0  0  0            999 V2000
   -0.1096    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.3491    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07871

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
OQCFORGSZJSAEL-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO2

> <MOLECULAR_WEIGHT>
319.826

> <EXACT_MASS>
319.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6553661857792516e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.621113818092724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-(cyclohexyloxy)-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.486876290666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779629774939584

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2491331119058167

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
91.24839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE

$$$$