221
  Mrv0541 02231214312D          

 17 17  0  0  1  0            999 V2000
    2.8075    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  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>
InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.386918103258996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21NO3

> <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_MASS>
239.3107

> <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>
9.011070484304096

> <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>
isoetarine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00221

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoetarine

> <SYNONYMS>
Isoetarina; Isoetarinum; Isoetharine

> <BRANDS>
Bronkometer; Bronkosol

> <SALTS>
Isoetarine hydrochloride; Isoetharine mesylate

$$$$