Mrv1909 11201903352D          

 26 27  0  0  0  0            999 V2000
   -4.2739    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    1.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -1.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  1 14  1  0  0  0  0
  3  4  1  0  0  0  0
  1 15  1  0  0  0  0
  7  8  2  0  0  0  0
  1 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  2  0  0  0  0
  9 10  2  0  0  0  0
 18 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  2  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11770

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=C(NC(=O)NC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)

> <INCHI_KEY>
MXFWWQICDIZSOA-UHFFFAOYSA-N

> <FORMULA>
C20H33N3O3

> <MOLECULAR_WEIGHT>
363.4943

> <EXACT_MASS>
363.252191937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.039314535120674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1-cyclohexylurea

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.801907272

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.447526657539155

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.829828686602536

> <JCHEM_PKA_STRONGEST_BASIC>
9.75950678218083

> <JCHEM_POLAR_SURFACE_AREA>
82.62

> <JCHEM_REFRACTIVITY>
104.46429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11770

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Talinolol

> <SYNONYMS>
Talinolol; Talinololum

$$$$