Mrv1652310211600312D          

 25 27  0  0  0  0            999 V2000
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -3.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -4.3855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -4.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12476

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

> <INCHI_KEY>
YZOQZEXYFLXNKA-UHFFFAOYSA-N

> <FORMULA>
C17H23N5O2S

> <MOLECULAR_WEIGHT>
361.46

> <EXACT_MASS>
361.157246175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45769428489777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3241908900000003

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.067480883381759

> <JCHEM_PKA_STRONGEST_BASIC>
5.329187667490798

> <JCHEM_POLAR_SURFACE_AREA>
102.89999999999999

> <JCHEM_REFRACTIVITY>
98.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12476

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CPG-52852

> <SYNONYMS>
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide

$$$$