Mrv1909 12231902302D          

 24 26  0  0  0  0            999 V2000
    2.8851    0.1368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -0.6682    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.6872   -1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  6  0  0  0
  2 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07869

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C(CCC)=C(C2=C1C=CC(Cl)=C2)[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-/m1/s1

> <INCHI_KEY>
QRBUGQMJMFAHKS-HSZRJFAPSA-N

> <FORMULA>
C18H22ClNO2S

> <MOLECULAR_WEIGHT>
351.891

> <EXACT_MASS>
351.10597735

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.005155217688271e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63954561641619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8729568653333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.21412931687173

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9895124066116012

> <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>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone

$$$$