Mrv1572004221606212D          

 23 24  0  0  0  0            999 V2000
   -3.3819    4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    3.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    6.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    6.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    6.9504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    8.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    3.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    7.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    3.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    5.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    2.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    7.2935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    4.4980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13405

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1(C)CCCO1)S(=O)(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)

> <INCHI_KEY>
SMNOERSLNYGGOU-UHFFFAOYSA-N

> <FORMULA>
C13H19ClN2O5S2

> <MOLECULAR_WEIGHT>
382.87

> <EXACT_MASS>
382.0423918

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05941715393175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N1-methyl-N1-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.935869859666667

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.683652990107166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1736185900343346

> <JCHEM_POLAR_SURFACE_AREA>
106.77

> <JCHEM_REFRACTIVITY>
87.86489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mefruside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mefruside

> <SYNONYMS>
Mefruside

$$$$