-ISIS-  08251613212D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.1292    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    0.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1708    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    1.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4917    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    2.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.9583    0.0000 C   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  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <ID> (STK402703)
STK402703

>  <Rotatable_Bonds> (STK402703)
2

>  <logP> (STK402703)
2.62

>  <PSA> (STK402703)
65.12

>  <H_Donors> (STK402703)
3

>  <H_Acceptors> (STK402703)
2

>  <Number_of_rings> (STK402703)
4

>  <NAME> (STK402703)
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

>  <Mol_Weight> (STK402703)
306.36

>  <Mol_Formula> (STK402703)
C19H18N2O2

>  <Smiles> (STK402703)
Cc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O

$$$$