Mrv1909 12131919012D          

 17 17  0  0  0  0            999 V2000
   -2.1254    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00221

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
HUYWAWARQUIQLE-UHFFFAOYSA-N

> <FORMULA>
C13H21NO3

> <MOLECULAR_WEIGHT>
239.3107

> <EXACT_MASS>
239.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.386918103260275

> <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

> <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>
DB00221

> <SECONDARY_ACCESSION_NUMBERS>
APRD00750

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoetharine

> <SYNONYMS>
Isoetarina; Isoetarine; Isoetarinum; Isoetharine

> <INTERNATIONAL_BRANDS>
Bronkometer; Bronkosol

> <SALTS>
Isoetharine hydrochloride; Isoetharine mesylate

$$$$