446275
  -OEChem-10051719483D

 17 17  0     0  0  0  0  0  0999 V2000
    2.2157   -0.0003   -0.1076 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -2.3677    0.0193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904    2.3683    0.0186 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.2603   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    1.2591   -0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.0001    1.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.0001   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.2080   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2081   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.2078    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    1.2083    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.0004    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    2.1604   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -2.1608   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    0.0005    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.8608    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.8611    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)

> <INCHI_KEY>
MKQPOVUFDWKPNO-UHFFFAOYSA-N

> <FORMULA>
C6H5F2NO2S

> <MOLECULAR_WEIGHT>
193.171

> <EXACT_MASS>
193.000905509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02499728444448307

> <JCHEM_AVERAGE_POLARIZABILITY>
14.865678135269508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-difluorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.8646804583333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.591112993208666

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
38.648700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$