Mrv1652304272019312D          

 15 16  0  0  0  0            999 V2000
   -5.8251    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.1256    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   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006121

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC\C=C\N1C=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2/c1-2-3-4-5-10-15-11-8-12-7-6-9-14-13(12)15/h5-11H,2-4H2,1H3/b10-5+

> <INCHI_KEY>
JAOQXDGBXFSODF-BJMVGYQFSA-N

> <FORMULA>
C13H16N2

> <MOLECULAR_WEIGHT>
200.285

> <EXACT_MASS>
200.131348523

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.291880420272157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1E)-hex-1-en-1-yl]-1H-pyrrolo[2,3-b]pyridine

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.6704888923333328

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.08490642994055

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
63.0056

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-hex-1-en-1-yl]pyrrolo[2,3-b]pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006121

> <GENERIC_NAME>
N-(1-hexenyl)7-azaindole

$$$$