Mrv1652306031609512D          

 18 19  0  0  0  0            999 V2000
   -1.4771    2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.1964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045962

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC(CC(C)C)C1(CCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3

> <INCHI_KEY>
PLXKZKLXYHLWHR-UHFFFAOYSA-N

> <FORMULA>
C16H24ClN

> <MOLECULAR_WEIGHT>
265.83

> <EXACT_MASS>
265.1597275

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.048942195124766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}(methyl)amine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.818802146666666

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.360772115333667

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
78.62669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}(methyl)amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sibutramine, Desmethyl

> <CAS>
168835-59-4

$$$$