Mrv1909 02242121382D          

 21 20  0  0  0  0            999 V2000
   -1.4356   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -0.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -0.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -0.0067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -0.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.0047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    0.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  9  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003158

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CNCC(O)C1=CC=CC(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S.CH4O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15;1-5(2,3)4/h3-6,10-13H,7H2,1-2H3;1H3,(H,2,3,4)

> <INCHI_KEY>
INSXAGGBFMXUIH-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O6S2

> <MOLECULAR_WEIGHT>
340.41

> <EXACT_MASS>
340.07627872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9924834317751776

> <JCHEM_AVERAGE_POLARIZABILITY>
25.289220155387227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[1-hydroxy-2-(methylamino)ethyl]phenyl}methanesulfonamide; methanesulfonic acid

> <JCHEM_LOGP>
-1.1899618263702296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.047392643319444

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910178414723424

> <JCHEM_PKA_STRONGEST_BASIC>
9.245443568116126

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
61.951699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003158

> <NAME>
Amidephrine mesylate

> <DRUG_DRUGBANK_ID>
DB16623

> <DRUG_NAME>
Amidephrine

> <CAS_NUMBER>
1421-68-7

> <UNII>
S3IG39T94B

$$$$