Mrv1909 02072015572D          

 18 20  0  0  0  0            999 V2000
   -0.3572   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -0.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  2  0  0  0  0
 11  7  1  0  0  0  0
  9  7  2  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00724

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN1C=NC2=C1C1=C(C=CC=C1)N=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>
DOUYETYNHWVLEO-UHFFFAOYSA-N

> <FORMULA>
C14H16N4

> <MOLECULAR_WEIGHT>
240.3036

> <EXACT_MASS>
240.137496532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010022425378843684

> <JCHEM_AVERAGE_POLARIZABILITY>
26.66739085625385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.987685542504707

> <JCHEM_PKA_STRONGEST_BASIC>
5.014971758906523

> <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>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00724

> <SECONDARY_ACCESSION_NUMBERS>
APRD01030

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Imiquimod

> <SYNONYMS>
1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine; 4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline; Imiquimod; Imiquimodum

> <PRODUCTS>
Aldara; Aldara P; Apo-imiquimod; Imiquimod; Imiquimod 5% / Levocetirizine Dihydrochloride 1% / Niacinamide 2%; Imiquimod 5% / Levocetirizine Dihydrochloride 1% / Tretinoin 0.05%; Imiquimod 5% / Niacinamide 4%; Imiquimod 5% / Salicylic Acid 30% / Tretinoin 0.1%; Imiquimod 5% / Tretinoin 0.025%; Taro-imiquimod; Taro-imiquimod Pump; Truemed Group LLC; Vyloma; Zyclara

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

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