15981397
  -OEChem-10051722333D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.6520   -0.7206   -1.4419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.8871   -1.4628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.6465   -2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    0.5616   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -0.4202   -0.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.9177    0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -3.6304    0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6991    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.7070    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -1.2821   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    0.5445    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    1.8037    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -1.2882    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -1.5617   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.8707   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.8021    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.8378    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -2.9286   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332    3.9361   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.8674    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    3.9344    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -1.5332    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -1.5244    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -2.9082    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -2.2329   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    1.2569    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -0.9624    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -2.3818    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.9851    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    0.0966    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.2392    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -3.5380   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    4.7666   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    2.8671    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    4.7641    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -2.6257    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114   -1.2036    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -1.2569   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -0.9938    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -3.4906    1.6521 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  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

> <INCHI_KEY>
BFDBKMOZYNOTPK-UHFFFAOYSA-N

> <FORMULA>
C17H16FN3O2S

> <MOLECULAR_WEIGHT>
345.39

> <EXACT_MASS>
345.094726104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.234964929116394

> <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-pyrrol-3-yl]methyl}(methyl)amine

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.033108776333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.012731076016959

> <JCHEM_POLAR_SURFACE_AREA>
63.99

> <JCHEM_REFRACTIVITY>
90.15830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrol-3-yl]methyl}(methyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$