Mrv1909 12131919022D          

 22 21  0  0  0  0            999 V2000
    3.7418    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.1085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000886

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)

> <INCHI_KEY>
SOYAGMVKMXZVNZ-UHFFFAOYSA-N

> <FORMULA>
C14H25NO6S

> <MOLECULAR_WEIGHT>
335.42

> <EXACT_MASS>
335.140258703

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
26.518528887950488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol; methanesulfonic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.0474800607789256

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.644229308321894

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005785133925038

> <JCHEM_PKA_STRONGEST_BASIC>
9.011070484304094

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoetharine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000886

> <NAME>
Isoetharine mesylate

> <DRUG_DRUGBANK_ID>
DB00221

> <DRUG_NAME>
Isoetharine

> <CAS_NUMBER>
7279-75-6

> <UNII>
DV74WJ5PJB

$$$$