70653166
  -OEChem-10081911333D

 48 50  0     0  0  0  0  0  0999 V2000
    4.2197   -0.9593    0.6415 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -2.5163   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    1.4850   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -0.6394    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    0.0726    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    4.7360    0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.8309   -0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.2467   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -1.0517   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -0.3979   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.1936   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.4129    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -2.4871   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -0.2561    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -0.9642   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.0094   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -2.0469   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -3.5828   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -3.3318   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    2.0003   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    0.3373    2.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    2.1420    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    2.7778   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.2403    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    3.0612    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.6972   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    3.8389    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -0.4331   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -2.0189   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.5688    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -1.0328    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    0.3898    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165   -1.2320    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0238   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -4.5763    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -4.1610   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -0.3042    3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    0.4420    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.3279    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -2.6420   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.5446    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    2.6739   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -3.0823    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -2.5424    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.8320    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    3.1670    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    4.2964   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    5.1856   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  6 27  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 35  1  0  0  0  0
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 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO5S/c1-3-4-5-18-19(20(23)13-6-9-15(22)10-7-13)16-12-14(21-27(2,24)25)8-11-17(16)26-18/h6-12,21-22H,3-5H2,1-2H3

> <INCHI_KEY>
WKFHEWCOYQNAQR-UHFFFAOYSA-N

> <FORMULA>
C20H21NO5S

> <MOLECULAR_WEIGHT>
387.45

> <EXACT_MASS>
387.114043954

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91048285813657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-butyl-3-(4-hydroxybenzoyl)-1-benzofuran-5-yl]methanesulfonamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.2725171626666674

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.234651650048788

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.78562947844953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976224772655526

> <JCHEM_POLAR_SURFACE_AREA>
96.61000000000001

> <JCHEM_REFRACTIVITY>
103.01440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$