DKI
  Mrv0541 02241213342D          

 28 30  0  0  0  0            999 V2000
   -1.9143    2.8879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    2.8879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    2.0629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    0.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -4.1263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -4.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -3.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -4.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07664

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)

> <INCHI_KEY>
InChIKey=ARIOBGGRZJITQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86068528713604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
425.054020485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13F2N7O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5737583283333336

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
425.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.658739878817162

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.993747572003652

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5046978243931289

> <JCHEM_POLAR_SURFACE_AREA>
140.95000000000002

> <JCHEM_REFRACTIVITY>
106.50909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

$$$$