Mrv1652306031609442D          

 17 17  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  3  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045831

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3

> <INCHI_KEY>
YKKQAXQGZIBJFS-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O

> <MOLECULAR_WEIGHT>
233.315

> <EXACT_MASS>
233.152812244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.95338265140507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9823895856666669

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110885501054824

> <JCHEM_PKA_STRONGEST_BASIC>
9.668004975119592

> <JCHEM_POLAR_SURFACE_AREA>
82.07000000000001

> <JCHEM_REFRACTIVITY>
69.49610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cimbuterol

> <CAS>
54239-39-3

$$$$