57469
  -OEChem-02072010573D

 34 36  0     0  0  0  0  0  0999 V2000
    1.5378    0.3937   -0.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    2.5257   -0.2473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    1.1683    0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    3.4619    0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.7337   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.3962    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.4112   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -0.5883   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.7527   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.6790   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -1.8752    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.4113    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.1318    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.1142    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.9493   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -1.0930    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.8778   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -2.4502    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.3433   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.4251   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -2.2590   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.9442   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.2115    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.0984    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -2.7589    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -0.9269    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    0.0133    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.4075    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -2.3470   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.7933    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -3.9298   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -3.1724    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    3.7062    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    4.1765    0.4364 H   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
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  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
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DOUYETYNHWVLEO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$