Mrv1909 03232015372D          

 19 18  0  0  0  0            999 V2000
    5.0700   -0.1562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    2.5303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    1.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -2.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000318

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O3S.ClH/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;1H

> <INCHI_KEY>
VIDRYROWYFWGSY-UHFFFAOYSA-N

> <FORMULA>
C12H21ClN2O3S

> <MOLECULAR_WEIGHT>
308.825

> <EXACT_MASS>
308.096140945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001710183238264

> <JCHEM_AVERAGE_POLARIZABILITY>
29.340749451033123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.3950640027108308

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.100645593387325

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.069402607110717

> <JCHEM_PKA_STRONGEST_BASIC>
9.42821539663018

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
71.1191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betapace

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000318

> <NAME>
Sotalol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00489

> <DRUG_NAME>
Sotalol

> <CAS_NUMBER>
959-24-0

> <UNII>
HEC37C70XX

$$$$