H12
  Mrv0541 02241213422D          

 22 24  0  0  0  0            999 V2000
    0.3883    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -0.3236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.3236    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
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07867

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

> <INCHI_KEY>
BNZHKKGOSYAQSW-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>
-1.5681766509708928e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91592105784361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.644425859333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802966116800842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227101226549614

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
91.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07867

> <DRUG_GROUPS>
experimental

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

$$$$