Mrv1652304272019172D          

 12 13  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005986

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CC=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N/c1-2-9-5-6-11-10(8-9)4-3-7-12-11/h3-8H,2H2,1H3

> <INCHI_KEY>
VDOYSQQOKJDYDR-UHFFFAOYSA-N

> <FORMULA>
C11H11N

> <MOLECULAR_WEIGHT>
157.216

> <EXACT_MASS>
157.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.118604459280096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethylquinoline

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.0888905256666668

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.665668853689563

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.6215

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethylquinoline

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005986

> <GENERIC_NAME>
6-Ethylquinoline

$$$$