Marvin  12030812252D          

 26 29  0  0  0  0            999 V2000
   -2.6813    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5379    1.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2523    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    2.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    2.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    3.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  8 16  2  0  0  0  0
 16 15  1  0  0  0  0
 11 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 13 25  1  0  0  0  0
 10 26  1  1  0  0  0
M  END
> <ID>
CHEBI:51164

> <NAME>
lisuride

> <STAR>
3

> <SYNONYM>
N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea

> <IUPAC_NAME>
1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea

> <INN>
lisuridum; lisuride; lisuride; lisurida

> <FORMULA>
C20H26N4O

> <MASS>
338.44660

> <MONOISOTOPIC_MASS>
338.21066

> <CHARGE>
0

> <SMILES>
[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34

> <INCHI>
InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1

> <INCHIKEY>
BKRGVLQUQGGVSM-KBXCAEBGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4716660

> <CAS_REGISTRY_NUMBER>
18016-80-3

> <CHEMIDPLUS>
18016-80-3

> <DRUGBANK_ACCESSION>
DB00589

$$$$