145740229
  -OEChem-10272218143D

 35 37  0     0  0  0  0  0  0999 V2000
    0.5582    0.7345    1.5237 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.1056   -1.9966 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -0.4928    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    1.7663    2.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.3879   -1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    2.3647   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    0.3827    0.7019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.4623   -0.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.7910    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.2547    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.6663   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.6279   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -1.9204    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    1.4724    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -2.0371   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.8977    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    0.6826   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    2.8449    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.2183   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -3.1312   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -3.9919    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -4.1086   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    1.2811   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    2.6622   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    2.2458    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -1.4283   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.8217    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.3943   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    3.5176    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.2211   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.7527    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -4.9602   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    0.6859   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    3.1778   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    0.8149   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 23  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03563

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$