159603
  -OEChem-01162020183D

 45 47  0     0  0  0  0  0  0999 V2000
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   -3.8257   -0.8890    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.4160    0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.5821   -0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -2.3419   -0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -3.8460   -1.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    1.7930    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    2.8352   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -0.3316    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.3741   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.5721   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -0.0601    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    4.2422    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    2.6174   -1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    0.1149   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.1357    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -2.5779   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.1946    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.9045    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    1.3846    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.3364    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -0.4950    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959   -1.5948    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.9774    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.9060    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    5.0074   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    4.3795    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    4.4368    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    1.6682   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    3.3886   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.6754   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    1.0470    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    0.2468   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    3.3283   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    2.0504    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.7021    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    2.3439    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    0.4804    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -4.5643   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -4.0355   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890    0.4285    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -0.3187   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540   -1.3234    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8997   -2.5305    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -1.7915    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
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  5 17  2  0  0  0  0
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  6 39  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
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 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$