Mrv1652304272018422D          

 14 15  0  0  0  0            999 V2000
    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
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    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
   -1.6500    2.8579    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
   -1.6500    1.4290    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
   -0.8250    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  1  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 10  1  6  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005653

> <DATABASE_NAME>
CDB

> <SMILES>
O=CN1CC=CC[C@H]1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2/t11-/m0/s1

> <INCHI_KEY>
IIXFXMGADSMCLR-NSHDSACASA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.23

> <EXACT_MASS>
188.094963014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.537089296820604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1,2,3,6-tetrahydro-[2,3'-bipyridine]-1-carbaldehyde

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5792847906666667

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.787335257107112

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
54.9993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3,6-dihydro-2H-[2,3'-bipyridine]-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005653

> <GENERIC_NAME>
N-Formylanatabine

$$$$