Mrv1572004191603382D          

 18 20  0  0  0  0            999 V2000
    1.4289    0.8250    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012762

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(CC2CCC3CCCCN3C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN/c17-15-7-4-13(5-8-15)11-14-6-9-16-3-1-2-10-18(16)12-14/h4-5,7-8,14,16H,1-3,6,9-12H2

> <INCHI_KEY>
IQBKPMNLEWNTCN-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN

> <MOLECULAR_WEIGHT>
263.81

> <EXACT_MASS>
263.1440774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.673167793394942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-chlorophenyl)methyl]-octahydro-1H-quinolizine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.498058939333333

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.910232928189236

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.91470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-chlorophenyl)methyl]-octahydro-1H-quinolizine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetic acid, [(trimethylstannyl)thio]-, isooctyl ester

> <CAS>
54849-39-7

$$$$