
 methysergide

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.5171    4.1266    0.2602 C   0  0  0  0  0
    2.2323    5.3677    0.7803 C   0  0  0  0  0
    3.4413    5.7566   -0.0839 C   0  0  0  0  0
    4.0051    7.1230    0.3643 C   0  0  0  0  0
    5.0253    7.6213   -0.4974 O   0  0  0  0  0
    4.4665    4.7112   -0.0262 N   0  0  0  0  0
    5.4120    4.5593   -1.0195 C   0  0  0  0  0
    5.4675    5.3298   -1.9762 O   0  0  0  0  0
    6.3699    3.3858   -0.8072 C   0  0  0  0  0
    7.6212    3.8854   -0.0707 C   0  0  0  0  0
    8.6356    2.8172    0.0402 N   0  0  0  0  0
    9.1086    2.3836   -1.3145 C   0  0  0  0  0
    9.8826    1.0120   -1.1962 C   0  0  0  0  0
   10.1636    0.4354   -2.5435 C   0  0  0  0  0
   11.0729   -0.4884   -3.0052 C   0  0  0  0  0
   10.8576   -0.6429   -4.3587 N   0  0  0  0  0
    9.8316    0.1783   -4.7819 C   0  0  0  0  0
    9.2428    0.4099   -6.0316 C   0  0  0  0  0
    8.1871    1.3349   -6.0840 C   0  0  0  0  0
    7.7267    1.9935   -4.9368 C   0  0  0  0  0
    8.3175    1.7471   -3.6935 C   0  0  0  0  0
    9.3835    0.8393   -3.6486 C   0  0  0  0  0
    7.9710    2.3307   -2.3795 C   0  0  0  0  0
    6.7196    2.7520   -2.1236 C   0  0  0  0  0
   11.5936   -1.5485   -5.2113 C   0  0  0  0  0
    9.7506    3.2871    0.8683 C   0  0  0  0  0
    0.6473    3.9034    0.8863 H   0  0  0  0  0
    2.1721    3.2501    0.2728 H   0  0  0  0  0
    1.1655    4.2791   -0.7653 H   0  0  0  0  0
    2.5483    5.1901    1.8157 H   0  0  0  0  0
    1.5128    6.1951    0.8003 H   0  0  0  0  0
    3.1272    5.8440   -1.1321 H   0  0  0  0  0
    4.4264    7.0562    1.3728 H   0  0  0  0  0
    3.2074    7.8729    0.3799 H   0  0  0  0  0
    5.1682    6.9726   -1.2203 H   0  0  0  0  0
    4.5698    4.1796    0.8301 H   0  0  0  0  0
    5.8576    2.6254   -0.2027 H   0  0  0  0  0
    7.3176    4.2099    0.9336 H   0  0  0  0  0
    8.0416    4.7705   -0.5698 H   0  0  0  0  0
    9.8169    3.1380   -1.6929 H   0  0  0  0  0
    9.2803    0.2934   -0.6257 H   0  0  0  0  0
   10.8295    1.1530   -0.6634 H   0  0  0  0  0
   11.8424   -1.0496   -2.4916 H   0  0  0  0  0
    9.5843   -0.0953   -6.9283 H   0  0  0  0  0
    7.7143    1.5460   -7.0411 H   0  0  0  0  0
    6.9140    2.7091   -5.0269 H   0  0  0  0  0
    5.9250    2.6574   -2.8577 H   0  0  0  0  0
   12.2423   -2.1810   -4.6001 H   0  0  0  0  0
   12.1940   -0.9550   -5.9049 H   0  0  0  0  0
   10.8801   -2.1738   -5.7546 H   0  0  0  0  0
    9.3891    3.5996    1.8548 H   0  0  0  0  0
   10.2754    4.1352    0.4138 H   0  0  0  0  0
   10.4754    2.4894    1.0551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  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 26  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 25  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
methysergide

>  <PubChem CID>
9681

>  <Formula>
C21H27N3O2

>  <Molecular Weight>
353.466000

>  <IUPAC Name>
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C

>  <Isomeric SMILES>
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C

>  <InChI Std. ID>
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1

>  <InChI Key>
KPJZHOPZRAFDTN-ZRGWGRIASA-N

