Mrv1909 12131919022D          

 18 17  0  0  0  0            999 V2000
    3.8599   -0.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000349

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3.ClH/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;1H

> <INCHI_KEY>
MUFDLGGSOCHQOC-UHFFFAOYSA-N

> <FORMULA>
C13H22ClNO3

> <MOLECULAR_WEIGHT>
275.772

> <EXACT_MASS>
275.128821282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <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 hydrochloride

> <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>
DBSALT000349

> <NAME>
Isoetharine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00221

> <DRUG_NAME>
Isoetharine

> <CAS_NUMBER>
2576-92-3

> <UNII>
51V8U784H3

$$$$