Mrv2304 09122316352D          

 19 19  0  0  0  0            999 V2000
   -3.0200   -0.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003418

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(C)C1=CC=C(OC2=CC=C(N)C=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O.ClH/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14;/h4-10H,16H2,1-3H3;1H

> <INCHI_KEY>
WLUQNBKZPMQGJG-UHFFFAOYSA-N

> <FORMULA>
C15H19ClN2O

> <MOLECULAR_WEIGHT>
278.78

> <EXACT_MASS>
278.1185909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961336613024785

> <JCHEM_AVERAGE_POLARIZABILITY>
27.258221792598178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-tert-butylphenoxy)pyridin-3-amine hydrochloride

> <JCHEM_LOGP>
3.566448418666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3761677546839866

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
73.82170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-tert-butylphenoxy)pyridin-3-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003418

> <NAME>
CB-103 hydrochloride

> <DRUG_DRUGBANK_ID>
DB15279

> <DRUG_NAME>
CB-103

> <UNII>
37VB9K7MPR

$$$$