Mrv1652302241718342D          

 20 20  0  0  0  0            999 V2000
    2.5995    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.5338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002370

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=C2OC(=CC2=CC=C1)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2.ClH/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4;/h6-9,13,17-18H,5,10H2,1-4H3;1H

> <INCHI_KEY>
KJBONRGCLLBWCJ-UHFFFAOYSA-N

> <FORMULA>
C16H24ClNO2

> <MOLECULAR_WEIGHT>
297.82

> <EXACT_MASS>
297.1495567

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.951340698598052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol hydrochloride

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9923339300000005

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.056744569508108

> <JCHEM_PKA_STRONGEST_BASIC>
9.23750676075615

> <JCHEM_POLAR_SURFACE_AREA>
45.400000000000006

> <JCHEM_REFRACTIVITY>
77.43489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufuralol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002370

> <NAME>
Bufuralol hydrochloride

> <DRUG_DRUGBANK_ID>
DB06726

> <DRUG_NAME>
Bufuralol

> <CAS_NUMBER>
60398-91-6

> <UNII>
G66IY7Q7S4

$$$$