FSB
  Mrv0541 02231215562D          

 21 22  0  0  0  0            999 V2000
    0.7326   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -2.3098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.4027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02069

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

> <INCHI_KEY>
ULYMHSXFSKOHGH-UHFFFAOYSA-N

> <FORMULA>
C14H13FN2O3S

> <MOLECULAR_WEIGHT>
308.328

> <EXACT_MASS>
308.063091187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001122050858955568

> <JCHEM_AVERAGE_POLARIZABILITY>
29.827396108619645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.5207679993333332

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.341201512289208

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949515471387219

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2708054131833113

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.02000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02069

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide

$$$$