Mrv1572004221604592D          

 22 23  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
    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
    2.8579    3.3000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    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
    7.5572    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.6645    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
    2.1434    3.7125    0.0000 S   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  2  0  0  0  0
  3  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018597

> <DATABASE_NAME>
chemdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)

> <INCHI_KEY>
VGLGVJVUHYTIIU-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN3O4S3

> <MOLECULAR_WEIGHT>
383.88

> <EXACT_MASS>
382.9834972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25674301624143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1,1-dioxo-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.8312988786666665

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.748242544054124

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051267572721596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9824004207998263

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
89.48589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
althiazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Althiazide

> <CAS>
5588-16-9

> <SYNONYMS>
Altizide

$$$$