23647763
  -OEChem-10051721083D

 39 40  0     0  0  0  0  0  0999 V2000
    1.7325    2.1882    0.3392 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -3.5404    0.6612 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    2.8238   -0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    2.6567    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    0.8998   -3.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.1593   -2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    2.1538   -0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -0.3047    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -0.6039   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.3100   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    0.2035   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -1.1521    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    0.8019    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.6092    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.7924   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4694    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.6734    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -0.1099   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.1132   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.3025    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.4677   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.6571    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -2.2397    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -2.2101    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.1259    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.0512    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    2.4772    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    2.2367   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -2.6858   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.9817   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -1.6622   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    0.3489    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -1.3202    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242   -0.6807   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    0.4668   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    0.1295    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.9224   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.2585    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.6838   -3.8817 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 16  1  0  0  0  0
  2 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(NS(=O)(=O)C2=CC=C(F)C=C2)C(C(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)

> <INCHI_KEY>
MGUQWAOYPINSIT-UHFFFAOYSA-N

> <FORMULA>
C16H16FNO4S

> <MOLECULAR_WEIGHT>
337.366

> <EXACT_MASS>
337.0784069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0845544611156839

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25409666578461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.7326073880000004

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.030124721985564

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9144351312105745

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
85.04620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$