Mrv1652305221920182D          

 18 20  0  0  0  0            999 V2000
    1.2680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012008

> <DATABASE_NAME>
foodb

> <SMILES>
C1C=NC2=CC=CC=C12.N1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/2C8H7N/c2*1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2;1-6,9H

> <INCHI_KEY>
AYVVZVSBYJTFGL-UHFFFAOYSA-N

> <FORMULA>
C16H14N2

> <MOLECULAR_WEIGHT>
234.2958

> <EXACT_MASS>
234.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
12.784197831488394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole; 3H-indole

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.6408906049999998

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.707387619912964

> <JCHEM_PKA_STRONGEST_BASIC>
4.626056705601956

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
39.1278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-indole; indole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012008

> <GENERIC_NAME>
Indole

$$$$