Mrv1909 10272222142D          

 24 26  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -3.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -2.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03563

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11FN2O4S/c17-14-6-2-1-5-13(14)15-8-11(16(20)21)10-19(15)24(22,23)12-4-3-7-18-9-12/h1-10H,(H,20,21)

> <INCHI_KEY>
WRGBMPMOLCAQAH-UHFFFAOYSA-N

> <FORMULA>
C16H11FN2O4S

> <MOLECULAR_WEIGHT>
346.33

> <EXACT_MASS>
346.042356179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.908312283818527

> <JCHEM_AVERAGE_POLARIZABILITY>
31.713676793126155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrole-3-carboxylic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.1323428546666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5323869431718027

> <JCHEM_PKA_STRONGEST_BASIC>
0.9974608544453101

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
84.16650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03563

> <NAME>
M-I

$$$$