Mrv1909 10272222192D          

 15 16  0  0  0  0            999 V2000
    0.7143   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -2.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -4.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.0002    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03565

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CNC(=C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C11H8FNO2/c12-9-4-2-1-3-8(9)10-5-7(6-13-10)11(14)15/h1-6,13H,(H,14,15)

> <INCHI_KEY>
SWSZTLBZFMBSQC-UHFFFAOYSA-N

> <FORMULA>
C11H8FNO2

> <MOLECULAR_WEIGHT>
205.188

> <EXACT_MASS>
205.053906665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996352703091574

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65579575489257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4206412586666666

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.399506644262924

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.562130019602847

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
53.303100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03565

> <NAME>
M-II

$$$$