92135161
  -OEChem-10272218193D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.8281    2.1064   -0.4746 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.6568   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    0.3501    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    1.3449    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1169    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.1602    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -0.7000   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.0638    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    1.3242    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    0.8592   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -1.4522    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    0.5867   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.7247    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868   -0.7053   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.3531   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.7327   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.1475    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.2083    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -2.2644    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    1.3806   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428   -2.7302    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514   -0.9173   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.9170   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$