CDK     1030232201

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1434   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  2  0  0  0  0 
  4  3  1  6  0  0  0 
  5  4  1  0  0  0  0 
  6  4  1  0  0  0  0 
  5  7  1  0  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  1  0  0  0 
  6 10  1  1  0  0  0 
 11  6  1  0  0  0  0 
  7 12  2  0  0  0  0 
  8 13  1  1  0  0  0 
  8 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 11 17  1  0  0  0  0 
 15 18  2  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 11 14  1  1  0  0  0 
 17 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:214839

> <NAME>
Hapalindole O

> <STAR>
2

> <IUPAC_NAME>
(2R,3R,4R,5R,7S)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-5-ol

> <FORMULA>
C21H24N2OS

> <MASS>
352.500

> <MONOISOTOPIC_MASS>
352.16093

> <CHARGE>
0

> <SMILES>
S=C=N[C@H]1[C@@](C=C)([C@H](O)C[C@H]2[C@@H]1C=3C4=C(C=CC=C4NC3)C2(C)C)C

> <INCHI>
InChI=1S/C21H24N2OS/c1-5-21(4)16(24)9-14-18(19(21)23-11-25)12-10-22-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10,14,16,18-19,22,24H,1,9H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1

> <INCHIKEY>
NUQRVLVXINMDRL-DJNKVENRSA-N

$$$$