724
  Mrv0541 02231214572D          

 18 20  0  0  0  0            999 V2000
    3.2646    0.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00724

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)

> <INCHI_KEY>
InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.667390856253917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.137496532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.6506694719999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
240.3036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.397918887205608

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
72.5446

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imiquimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00724

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Imiquimod

> <SYNONYMS>
Imiquimod; Imiquimodum; Zartra

> <BRANDS>
Aldara; Beselna; Imimore; Imiquad; Labimiq; Li Di; Miquimod; Nan Bo; Nilwart; Omiquidar; Tian Rui; Vetland; Vyloma; You Care; Youbiqing; Zyclara

> <SALTS>
Imiquimod acetate

$$$$