Mrv1718012311811182D          

 24 27  0  0  0  0            999 V2000
    1.7862   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.5634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.0864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00606

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)

> <INCHI_KEY>
BOCUKUHCLICSIY-UHFFFAOYSA-N

> <FORMULA>
C14H16ClN3O4S2

> <MOLECULAR_WEIGHT>
389.878

> <EXACT_MASS>
389.027075102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09544582533756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9439138553333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.772778408192679

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.061499967049983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5425274919414873

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
92.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00606

> <SECONDARY_ACCESSION_NUMBERS>
APRD00895; EXPT01082

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclothiazide

> <SYNONYMS>
6-chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide; 6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide; 6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; Ciclotiazida; Ciclotiazide; Cyclothiazide; Cyclothiazidum

> <INTERNATIONAL_BRANDS>
Acquirel; Anhydron; Doburil; Fluidil; Renazide; Tensodiural; Valmiran

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