4047
  -OEChem-10061700213D

 42 43  0     1  0  0  0  0  0999 V2000
    4.3717    2.2041    1.1755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.6265    0.6651 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.0312   -1.2176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.0876   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192   -2.8156   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.7563    1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.5588   -2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    1.2966   -1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -0.7236   -0.3465 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.2462   -1.1210   -0.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102    0.0678    0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7877    1.1564    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    0.3578    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    2.1418   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    1.2267   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -1.3166    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.3676   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -0.5492    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -0.6557   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.3747    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.1922   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    1.2227    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.1314    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.6032    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    0.7605    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.4482    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    1.3182   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    2.7831   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    2.7852   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    0.8684   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    1.7071   -2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -1.5234    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -2.1156    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -1.4017    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.1611   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.2047   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.5129   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -1.3921   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    0.4644    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    1.9498    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -2.0675   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -0.7984   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMNOERSLNYGGOU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$