Mrv1909 01172001182D          

 23 25  0  0  0  0            999 V2000
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 11  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13 20  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 16  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
 22 23  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06530

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

> <INCHI_KEY>
BXNMTOQRYBFHNZ-UHFFFAOYSA-N

> <FORMULA>
C17H22N4O2

> <MOLECULAR_WEIGHT>
314.3822

> <EXACT_MASS>
314.174275968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006693231234370632

> <JCHEM_AVERAGE_POLARIZABILITY>
35.008911034714785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.7191671199999998

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.881768856409114

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.911488870330752

> <JCHEM_PKA_STRONGEST_BASIC>
4.829921934063051

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
89.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06530

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Resiquimod

> <SYNONYMS>
Resiquimod

$$$$