-ISIS-  08251614022D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.3000   -1.1458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3000   -2.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1625   -2.6542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0333   -2.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    1.3625    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.1625   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -1.1458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4375   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 17  3  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  2  0  0  0  0
 21  7  2  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 14 12  1  0  0  0  0
  4  3  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
M  CHG  1   8   1
M  END
>  <ID> (STK324697)
STK324697

>  <SALTDATA> (STK324697)
I-

>  <Rotatable_Bonds> (STK324697)
1

>  <logP> (STK324697)
2.612

>  <PSA> (STK324697)
18.46

>  <H_Donors> (STK324697)
0

>  <H_Acceptors> (STK324697)
2

>  <Number_of_rings> (STK324697)
4

>  <NAME> (STK324697)
1-methyl-1-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-2-yl)prop-2-yn-1-yl]piperidinium

>  <Mol_Weight> (STK324697)
368.54

>  <Mol_Formula> (STK324697)
C24H34NO2

>  <Smiles> (STK324697)
C[N+]1(CCCCC1)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C

$$$$