1CN
  Mrv0541 02241213032D          

 22 23  0  0  0  0            999 V2000
    1.6900    1.9307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    0.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.9074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.9348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06891

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(F)C=C(C=C1Cl)S(=O)(=O)NC1=NN=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)

> <INCHI_KEY>
HOLJYLOVIHBQHO-UHFFFAOYSA-N

> <FORMULA>
C8H7ClFN5O4S3

> <MOLECULAR_WEIGHT>
387.819

> <EXACT_MASS>
386.933271719

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2750393866411907

> <JCHEM_AVERAGE_POLARIZABILITY>
31.33500082076567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-amino-3-chloro-5-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.12830862133333343

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.103613605879269

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424004157592676

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2281339601715443

> <JCHEM_POLAR_SURFACE_AREA>
158.13

> <JCHEM_REFRACTIVITY>
79.04750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE

$$$$