Mrv1572004221606202D          

 25 26  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    4.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    5.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    5.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020035

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1NC2=C(C=C(C(=C2)C(F)(F)F)S(N)(=O)=O)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)

> <INCHI_KEY>
AKHXXQAIVSMYIS-UHFFFAOYSA-N

> <FORMULA>
C13H18F3N3O4S2

> <MOLECULAR_WEIGHT>
401.42

> <EXACT_MASS>
401.069082909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21478459715807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8982980356666663

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.00133684250924

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.048972307900707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7080276004308903

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
87.39259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penflutizide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Penflutizide

> <CAS>
1766-91-2

$$$$