10409873
  -OEChem-10051720493D

 50 52  0     0  0  0  0  0  0999 V2000
    4.2645   -2.7488   -0.4132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -1.5087    0.2609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.2747    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.1614   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.2251   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -3.4831    0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -3.4512   -0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.5285    0.6986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    3.2901   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.5376   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -0.7949    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.8772   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.8321    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -0.2549    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    0.5068    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.2084   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.5184    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -0.5775    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    2.3122    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    2.1347   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -1.0813   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -0.3904    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    3.5299   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    2.0790    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -1.7398   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -1.3955   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074   -0.7046    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -1.2071    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    4.6293   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    2.2360   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.5529    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    2.4976    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -0.9212    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -1.2342   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.0004    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    3.3916   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    3.6894   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    4.4348    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.8624    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226    1.2102    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    2.9488    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    3.2100    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.4059   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -1.1391   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -1.1080   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102   -1.7868   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -0.5581    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    4.6488   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.2957   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    4.9400    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=C(OC2=CC(NS(C)(=O)=O)=C(OC(C)C)C=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)

> <INCHI_KEY>
VBRUONUESYTIDA-UHFFFAOYSA-N

> <FORMULA>
C20H21FN2O5S

> <MOLECULAR_WEIGHT>
420.455

> <EXACT_MASS>
420.115520687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.471989996769151

> <JCHEM_AVERAGE_POLARIZABILITY>
42.89036188545926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorophenyl)-6-methanesulfonamido-N-methyl-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
1.9054648946666661

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.780975697207733

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0487093547986355

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5831193360526457

> <JCHEM_POLAR_SURFACE_AREA>
97.64

> <JCHEM_REFRACTIVITY>
106.41810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$