Mrv1652306031609512D          

 17 18  0  0  0  0            999 V2000
   -2.5908    3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    4.6193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    3.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045957

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3

> <INCHI_KEY>
WQSACWZKKZPCHN-UHFFFAOYSA-N

> <FORMULA>
C15H22ClN

> <MOLECULAR_WEIGHT>
251.8

> <EXACT_MASS>
251.1440774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.0378292261448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.386221752999999

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.740596468425538

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
73.8521

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sibutramine, Didesmethyl

> <CAS>
84467-54-9

$$$$