310
  Mrv0541 02231214352D          

 22 24  0  0  1  0            999 V2000
    6.5328    2.0236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.3823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    0.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656   -0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.5754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00310

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

> <INCHI_KEY>
InChIKey=JIVPVXMEBJLZRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.230739926305734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
338.012805247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6034210690000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
338.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.223931695226906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579575904845667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.632794743888779

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
81.30050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorthalidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00310

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorthalidone

> <SYNONYMS>
Chlorphthalidolone; Chlortalidone; Phthalamodine; Phthalamudine

> <BRANDS>
Hygroton; Saluretin; Thalitone

$$$$