H16
  Mrv0541 02241213422D          

 22 24  0  0  0  0            999 V2000
    0.3972    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -1.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.5999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -0.2251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.2251    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>
DB07868

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(SC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNOS/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>
CLKFNGKDJYMUPK-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNOS

> <MOLECULAR_WEIGHT>
335.891

> <EXACT_MASS>
335.111062728

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.9872313201719e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10929899888228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.224566104333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.215146149839809

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9743539232197598

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
97.426

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07868

> <DRUG_GROUPS>
experimental

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

$$$$