
 S-(-)-Lisuride

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.0165    4.2864    4.5551 C   0  0  0  0  0
    3.5182    4.3890    4.7801 C   0  0  0  0  0
    4.1994    5.0079    3.6431 N   0  0  0  0  0
    4.2624    6.4708    3.6294 C   0  0  0  0  0
    5.5452    6.9773    4.2695 C   0  0  0  0  0
    4.6383    4.1773    2.6237 C   0  0  0  0  0
    4.4709    2.9579    2.6378 O   0  0  0  0  0
    5.2449    4.8082    1.5711 N   0  0  0  0  0
    5.7288    4.0484    0.4334 C   0  0  0  0  0
    7.1331    3.4357    0.6788 C   0  0  0  0  0
    8.0314    3.2327   -0.4863 N   0  0  0  0  0
    7.3514    3.4251   -1.8029 C   0  0  0  0  0
    8.3070    3.1756   -3.0326 C   0  0  0  0  0
    7.7686    3.7566   -4.2903 C   0  0  0  0  0
    8.0643    3.5394   -5.6162 C   0  0  0  0  0
    7.3421    4.4501   -6.3551 N   0  0  0  0  0
    6.6051    5.2640   -5.5220 C   0  0  0  0  0
    5.7634    6.3459   -5.7844 C   0  0  0  0  0
    5.1624    6.9601   -4.6772 C   0  0  0  0  0
    5.3720    6.4921   -3.3716 C   0  0  0  0  0
    6.2018    5.3878   -3.1236 C   0  0  0  0  0
    6.8334    4.8098   -4.2320 C   0  0  0  0  0
    6.4366    4.6843   -1.8411 C   0  0  0  0  0
    5.6877    4.9612   -0.7554 C   0  0  0  0  0
    9.2560    4.0162   -0.3260 C   0  0  0  0  0
    1.5335    3.8172    5.4177 H   0  0  0  0  0
    1.7898    3.6867    3.6675 H   0  0  0  0  0
    1.5688    5.2749    4.4109 H   0  0  0  0  0
    3.9240    3.3848    4.9498 H   0  0  0  0  0
    3.7307    4.9754    5.6811 H   0  0  0  0  0
    3.3941    6.8688    4.1663 H   0  0  0  0  0
    4.1886    6.8386    2.6010 H   0  0  0  0  0
    5.6264    6.6381    5.3076 H   0  0  0  0  0
    5.5666    8.0713    4.2648 H   0  0  0  0  0
    6.4281    6.6149    3.7338 H   0  0  0  0  0
    5.7299    5.6662    1.7725 H   0  0  0  0  0
    5.0175    3.2335    0.2411 H   0  0  0  0  0
    6.9985    2.4585    1.1608 H   0  0  0  0  0
    7.6389    4.0443    1.4427 H   0  0  0  0  0
    6.6356    2.5887   -1.8750 H   0  0  0  0  0
    8.4849    2.0994   -3.1461 H   0  0  0  0  0
    9.2821    3.6487   -2.8856 H   0  0  0  0  0
    8.7364    2.8443   -6.1003 H   0  0  0  0  0
    7.3679    4.5322   -7.3619 H   0  0  0  0  0
    5.5830    6.7040   -6.7917 H   0  0  0  0  0
    4.5031    7.8113   -4.8356 H   0  0  0  0  0
    4.8590    6.9957   -2.5590 H   0  0  0  0  0
    4.9358    5.7408   -0.7557 H   0  0  0  0  0
    9.0907    5.0872   -0.4817 H   0  0  0  0  0
   10.0448    3.6724   -1.0008 H   0  0  0  0  0
    9.6799    3.8765    0.6764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 25  1  0  0  0
 11 12  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
S-(-)-Lisuride

>  <PubChem CID>
11957615

>  <Formula>
C20H26N4O

>  <Molecular Weight>
338.455000

>  <IUPAC Name>
3-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C

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

>  <InChI Std. ID>
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-/m1/s1

>  <InChI Key>
BKRGVLQUQGGVSM-RDTXWAMCSA-N

