CDK     1030232200

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.4852   -0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -2.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -3.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1342   -3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -2.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -3.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -4.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -5.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -4.5241    0.0000 C   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
    2.5890   -5.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -5.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -6.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -6.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -7.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  6  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  1  1  0  0  0 
  8 14  2  0  0  0  0 
  9 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
 11 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
 19 22  2  0  0  0  0 
 19 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 21 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 12 17  1  0  0  0  0 
 22 24  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <ID>
CHEBI:209463

> <NAME>
Asperdiazapinone E

> <STAR>
2

> <IUPAC_NAME>
(3S,6R)-3-[(6-hydroxy-1H-indol-3-yl)methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione

> <FORMULA>
C23H25N3O4

> <MASS>
407.470

> <MONOISOTOPIC_MASS>
407.18451

> <CHARGE>
0

> <SMILES>
O=C1N[C@H](C(=O)NC2=C1[C@H](CCC2=O)CC=C(C)C)CC=3C4=C(C=C(O)C=C4)NC3

> <INCHI>
InChI=1S/C23H25N3O4/c1-12(2)3-4-13-5-8-19(28)21-20(13)23(30)25-18(22(29)26-21)9-14-11-24-17-10-15(27)6-7-16(14)17/h3,6-7,10-11,13,18,24,27H,4-5,8-9H2,1-2H3,(H,25,30)(H,26,29)/t13-,18-/m0/s1

> <INCHIKEY>
UYXFNWHKPGVMAY-UGSOOPFHSA-N

$$$$