FFB
  Mrv0541 02231216192D          

 25 26  0  0  0  0            999 V2000
    0.6521   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -2.2603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -2.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -1.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    3.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    1.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    3.1022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    3.9272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    3.1022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.4522    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
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02610

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)

> <INCHI_KEY>
LRKSHOLYETXPGY-UHFFFAOYSA-N

> <FORMULA>
C14H9F5N2O3S

> <MOLECULAR_WEIGHT>
380.29

> <EXACT_MASS>
380.025403879

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011221971983368822

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26133360135445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.0915757446666663

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.197695922697637

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949465706764437

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2752309578625938

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.88560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02610

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide

$$$$