
 Lysergide

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.3426    2.0058   -2.4104 C   0  0  0  0  0
    2.0412    1.5983   -0.9764 C   0  0  0  0  0
    3.1449    0.8683   -0.3504 N   0  0  0  0  0
    3.2256   -0.5622   -0.6709 C   0  0  0  0  0
    3.0194   -1.4649    0.5365 C   0  0  0  0  0
    4.2497    1.4367    0.3140 C   0  0  0  0  0
    5.1762    0.7056    0.6887 O   0  0  0  0  0
    4.3395    3.1536    0.4777 C   0  0  0  0  0
    6.0850    3.2892   -0.3955 C   0  0  0  0  0
    7.1533    4.4537    0.0405 N   0  0  0  0  0
    6.6398    5.5867    1.0461 C   0  0  0  0  0
    5.5407    6.1502    0.1997 C   0  0  0  0  0
    4.7638    4.9151    0.4195 C   0  0  0  0  0
    3.0177    4.7277    0.5624 C   0  0  0  0  0
    2.6883    3.3409    1.6606 N   0  0  0  0  0
    4.1493    2.6385    2.4265 C   0  0  0  0  0
    4.2324    2.0527    3.6969 C   0  0  0  0  0
    5.3625    2.3722    4.4648 C   0  0  0  0  0
    6.3298    3.3228    4.0701 C   0  0  0  0  0
    6.3273    3.9588    2.8148 C   0  0  0  0  0
    5.5882    3.4738    1.7395 C   0  0  0  0  0
    5.6417    5.1965    2.4884 C   0  0  0  0  0
    4.2612    4.6329    2.1663 C   0  0  0  0  0
    8.4560    3.9132    0.3874 C   0  0  0  0  0
    1.5690    2.6884   -2.7760 H   0  0  0  0  0
    2.3632    1.1323   -3.0687 H   0  0  0  0  0
    3.3106    2.5080   -2.4974 H   0  0  0  0  0
    1.1460    0.9654   -0.9445 H   0  0  0  0  0
    1.7906    2.4832   -0.3990 H   0  0  0  0  0
    4.2015   -0.7652   -1.1275 H   0  0  0  0  0
    2.4671   -0.8043   -1.4246 H   0  0  0  0  0
    3.8617   -1.4061    1.2323 H   0  0  0  0  0
    2.9328   -2.5076    0.2130 H   0  0  0  0  0
    2.1106   -1.1964    1.0834 H   0  0  0  0  0
    3.7808    3.3465   -0.4932 H   0  0  0  0  0
    5.8590    3.4607   -1.4577 H   0  0  0  0  0
    6.5884    2.3162   -0.3212 H   0  0  0  0  0
    7.4178    6.3162    1.2933 H   0  0  0  0  0
    5.7957    6.3290   -0.8479 H   0  0  0  0  0
    5.0609    7.0353    0.6275 H   0  0  0  0  0
    2.1719    5.3988    0.4667 H   0  0  0  0  0
    1.8316    3.3438    2.1911 H   0  0  0  0  0
    3.3914    1.5306    4.1394 H   0  0  0  0  0
    5.4267    1.9682    5.4753 H   0  0  0  0  0
    7.0754    3.6366    4.7987 H   0  0  0  0  0
    3.4755    4.8125    2.9225 H   0  0  0  0  0
    8.8471    3.3180   -0.4450 H   0  0  0  0  0
    8.4470    3.2826    1.2792 H   0  0  0  0  0
    9.1722    4.7267    0.5471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
Lysergide

>  <PubChem CID>
5761

>  <Formula>
C20H25N3O

>  <Molecular Weight>
323.440000

>  <IUPAC Name>
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C

>  <Isomeric SMILES>
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C

>  <InChI Std. ID>
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

>  <InChI Key>
VAYOSLLFUXYJDT-RDTXWAMCSA-N

