Mrv1909 09172022052D          

 21 22  0  0  0  0            999 V2000
   -0.3268   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -1.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.4265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    1.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.2233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.4266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15861

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)

> <INCHI_KEY>
HGBFRHCDYZJRAO-UHFFFAOYSA-N

> <FORMULA>
C11H16ClN3O4S2

> <MOLECULAR_WEIGHT>
353.84

> <EXACT_MASS>
353.0270761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010292586880918074

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7501517620874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0223759966666663

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78481750018186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.066413813597212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6159359204176704

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
81.57029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Buthiazide

> <SYNONYMS>
Buthiazide; Butizida; Butizide; Butizidum; Isobutylhydrochlorothiazide

> <INTERNATIONAL_BRANDS>
Eunephran

$$$$