Mrv1909 02242121342D          

 16 16  0  0  0  0            999 V2000
   -2.5269    0.0129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10 14  1  0  0  0  0
  8 11  1  0  0  0  0
 12  5  1  0  0  0  0
 13 15  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 13 12  2  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16623

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ZHOWHMXTJFZXRB-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.31

> <EXACT_MASS>
244.088163557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9924834317751776

> <JCHEM_AVERAGE_POLARIZABILITY>
25.200707381888794

> <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

> <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>
DB16623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amidephrine

> <SYNONYMS>
Amidefrine; Amidephrine

> <SALTS>
Amidephrine mesylate

$$$$