1324
  Mrv0541 02231215232D          

 25 26  0  0  1  0            999 V2000
    7.5301   -0.1255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.7952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.6795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301   -1.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.7418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.9169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.9169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148   -2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -0.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01324

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)

> <INCHI_KEY>
CYLWJCABXYDINA-UHFFFAOYSA-N

> <FORMULA>
C11H13ClF3N3O4S3

> <MOLECULAR_WEIGHT>
439.882

> <EXACT_MASS>
438.970880311

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00515777861436157

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5578184637679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.1045558140000002

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64920528181567

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308277874460863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144982218222609

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
90.52080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01324

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polythiazide

> <SYNONYMS>
Polythiazide

> <PRODUCTS>
Minizide; Renese; Renese-R

$$$$