Mrv0541 08221314212D          

 16 15  0  0  0  0            999 V2000
    3.0960    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000429

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H

> <INCHI_KEY>
IROWCYIEJAOFOW-UHFFFAOYSA-N

> <FORMULA>
C11H18ClNO3

> <MOLECULAR_WEIGHT>
247.719

> <EXACT_MASS>
247.097521154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9882075642294953

> <JCHEM_AVERAGE_POLARIZABILITY>
22.64958804103665

> <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]ethyl}benzene-1,2-diol hydrochloride

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.24020568214781182

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652982295112581

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814518857707053

> <JCHEM_PKA_STRONGEST_BASIC>
8.960251879660621

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.3977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000429

> <NAME>
Isoprenaline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01064

> <DRUG_NAME>
Isoprenaline

> <CAS_NUMBER>
51-30-9

> <UNII>
DIA2A74855

$$$$