10309114
  -OEChem-10051722473D

 48 50  0     0  0  0  0  0  0999 V2000
    5.3172   -0.3895   -1.0236 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.8509   -1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -1.4530   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.2105    0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    1.9907   -0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.0590   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.6089   -0.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.2149   -1.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.2662    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.1004    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    1.2407    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.3137    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    1.2892    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    0.6168   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -1.2812    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    3.6882    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    1.2003    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -2.1032   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.2695   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -1.8105    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    4.7555   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -3.4769   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -3.1890    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -4.0209    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -1.0764    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    2.2071    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5193    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.3347    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    2.0873   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    2.2192    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.4615    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    3.8797    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    3.8179    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    2.0527    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    1.2264    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.2332    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.8666    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    4.6391   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    5.7545    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    4.6957    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -4.1564   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -3.6170    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -5.0990    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565   -0.4432   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.2094   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -1.9520    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -1.3723   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -0.3183    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
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  5 14  1  0  0  0  0
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  8 19  1  0  0  0  0
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 15 20  2  0  0  0  0
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 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12476

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

> <INCHI_KEY>
YZOQZEXYFLXNKA-UHFFFAOYSA-N

> <FORMULA>
C17H23N5O2S

> <MOLECULAR_WEIGHT>
361.46

> <EXACT_MASS>
361.157246175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45769428489777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3241908900000003

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.067480883381759

> <JCHEM_PKA_STRONGEST_BASIC>
5.329187667490798

> <JCHEM_POLAR_SURFACE_AREA>
102.89999999999999

> <JCHEM_REFRACTIVITY>
98.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$