606
  Mrv0541 02231214482D          

 24 27  0  0  1  0            999 V2000
    8.5685    0.7911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -0.8120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -0.8311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    0.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2529   -1.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009    0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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>
InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09544582533753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.027075102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN3O4S2

> <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-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9439138553333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
389.878

> <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>
cyclothiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00606

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclothiazide

> <SYNONYMS>
Ciclotiazida; Ciclotiazide; Cyclothiazidum

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

$$$$