Mrv0541 02251208052D          

 13 15  0  0  0  0            999 V2000
   10.6880  -14.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4026  -14.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1171  -14.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1171  -13.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4026  -13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6880  -13.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018  -13.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3862  -14.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2068  -14.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424  -14.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0574  -15.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373  -15.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018  -14.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029095

> <DATABASE_NAME>
foodb

> <SMILES>
C1CC2=C(CN1)NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2

> <INCHI_KEY>
CFTOTSJVQRFXOF-UHFFFAOYSA-N

> <FORMULA>
C11H12N2

> <MOLECULAR_WEIGHT>
172.2264

> <EXACT_MASS>
172.100048394

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.624546528648118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H,2H,3H,4H,9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5902462686666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.45623394456253

> <JCHEM_PKA_STRONGEST_BASIC>
9.01113449757174

> <JCHEM_POLAR_SURFACE_AREA>
27.82

> <JCHEM_REFRACTIVITY>
53.579600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tryptoline

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029095

> <GENERIC_NAME>
1,2,3,4-Tetrahydro-beta-carboline

$$$$