Mrv1572004221605322D          

 27 29  0  0  0  0            999 V2000
    0.2483   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -4.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  3  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12752

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3

> <INCHI_KEY>
FBMYKMYQHCBIGU-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O2

> <MOLECULAR_WEIGHT>
363.461

> <EXACT_MASS>
363.194677057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.981784332255366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3-{[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino}propoxy)benzonitrile

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.4859803900000004

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.10327668344919

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08698853211094

> <JCHEM_PKA_STRONGEST_BASIC>
9.692072154283014

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
106.44080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bucindolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12752

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bucindolol

> <SYNONYMS>
Bucindolol

$$$$