CDK     1030232203

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.6865   -0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4935    1.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    3.6249    0.0000 C   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
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4749    0.0000 C   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 
  3  5  1  0  0  0  0 
  6  3  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6 11  1  1  0  0  0 
  6 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  9 16  2  0  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19 22  2  0  0  0  0 
 20 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
  8 10  1  0  0  0  0 
  9 12  1  0  0  0  0 
 14 15  2  0  0  0  0 
 22 23  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <ID>
CHEBI:224688

> <NAME>
Marinacarboline H

> <STAR>
2

> <IUPAC_NAME>
(12S)-12-methoxy-12-methyl-13-[(Z)-2-phenylethenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaene-10,14-dione

> <FORMULA>
C23H19N3O3

> <MASS>
385.423

> <MONOISOTOPIC_MASS>
385.14264

> <CHARGE>
0

> <SMILES>
O=C1N2C(C(=O)N([C@@]2(OC)C)/C=C\C3=CC=CC=C3)=CC4=C1NC=5C=CC=CC45

> <INCHI>
InChI=1S/C23H19N3O3/c1-23(29-2)25(13-12-15-8-4-3-5-9-15)21(27)19-14-17-16-10-6-7-11-18(16)24-20(17)22(28)26(19)23/h3-14,24H,1-2H3/b13-12-/t23-/m0/s1

> <INCHIKEY>
SURJBUWWTULNRV-FRHQNKJESA-N

$$$$