H18
  Mrv0541 02241213422D          

 23 25  0  0  0  0            999 V2000
    0.0757    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.4021    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.5046   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.4229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.8146    0.0000 O   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
 12 11  1  6  0  0  0
 11 14  1  0  0  0  0
 12 23  2  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>
DB07869

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(C2=CC(Cl)=CC=C2NC1=O)[S@@](=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(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)/t23-/m0/s1

> <INCHI_KEY>
InChIKey=QRBUGQMJMFAHKS-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55895805890975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.10597735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8729568653333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
351.891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.214129316871734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9895124066116011

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
98.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07869

> <DRUG_GROUPS>
experimental

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

$$$$