489
  Mrv0541 02231214432D          

 18 18  0  0  1  0            999 V2000
    4.5080    2.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00489

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sotalol

> <SYNONYMS>
Sotalol HCL

> <BRANDS>
Betapace; Betapace AF; Sorine

> <CHEMICAL_FORMULA>
C12H20N2O3S

> <MOLECULAR_WEIGHT>
272.364

> <EXACT_MASS>
272.119463206

> <IUPAC_NAME>
N-(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

> <INCHI_KEY>
InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-N

> <SMILES>
CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
14.1

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.4

> <ALOGPS_LOGS>
-2.5

> <JCHEM_POLARIZABILITY>
29.34

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
71.12

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

$$$$