
 methylergonovine

 50 53  0  0  0  0  0  0  0  0999 V2000
    7.9811    2.6479    4.5300 C   0  0  0  0  0
    7.5876    4.1003    4.2950 C   0  0  0  0  0
    6.1546    4.2456    3.7566 C   0  0  0  0  0
    5.6959    5.7224    3.7085 C   0  0  0  0  0
    6.6489    6.5979    3.1190 O   0  0  0  0  0
    5.9605    3.5522    2.4765 N   0  0  0  0  0
    6.5578    3.9244    1.2891 C   0  0  0  0  0
    7.3243    4.8826    1.2183 O   0  0  0  0  0
    6.1449    3.0684    0.0845 C   0  0  0  0  0
    6.9802    1.7778   -0.0204 C   0  0  0  0  0
    8.1307    1.8125   -0.9438 N   0  0  0  0  0
    7.7034    2.2674   -2.3049 C   0  0  0  0  0
    8.9029    2.2749   -3.3272 C   0  0  0  0  0
    8.5340    2.9641   -4.5925 C   0  0  0  0  0
    9.0680    2.9410   -5.8600 C   0  0  0  0  0
    8.3747    3.8589   -6.6176 N   0  0  0  0  0
    7.4087    4.4775   -5.8538 C   0  0  0  0  0
    6.4864    5.4818   -6.1532 C   0  0  0  0  0
    5.6353    5.8869   -5.1162 C   0  0  0  0  0
    5.6977    5.3044   -3.8427 C   0  0  0  0  0
    6.6274    4.2942   -3.5524 C   0  0  0  0  0
    7.4843    3.9076   -4.5924 C   0  0  0  0  0
    6.7972    3.5361   -2.2869 C   0  0  0  0  0
    6.1249    3.8902   -1.1756 C   0  0  0  0  0
    9.2260    2.6097   -0.3841 C   0  0  0  0  0
    8.9829    2.5967    4.9678 H   0  0  0  0  0
    7.9964    2.0820    3.5935 H   0  0  0  0  0
    7.2847    2.1592    5.2185 H   0  0  0  0  0
    8.3147    4.5526    3.6117 H   0  0  0  0  0
    7.6687    4.6398    5.2467 H   0  0  0  0  0
    5.4729    3.7297    4.4453 H   0  0  0  0  0
    5.5260    6.0840    4.7281 H   0  0  0  0  0
    4.7526    5.8200    3.1603 H   0  0  0  0  0
    6.9953    6.1519    2.3136 H   0  0  0  0  0
    5.3164    2.7714    2.4717 H   0  0  0  0  0
    5.1023    2.7671    0.2616 H   0  0  0  0  0
    6.3167    0.9763   -0.3748 H   0  0  0  0  0
    7.3093    1.4414    0.9716 H   0  0  0  0  0
    7.0366    1.4739   -2.6812 H   0  0  0  0  0
    9.2211    1.2449   -3.5281 H   0  0  0  0  0
    9.7662    2.8141   -2.9233 H   0  0  0  0  0
    9.8877    2.3791   -6.2870 H   0  0  0  0  0
    8.5594    4.0696   -7.5881 H   0  0  0  0  0
    6.4292    5.9358   -7.1361 H   0  0  0  0  0
    4.9036    6.6699   -5.3052 H   0  0  0  0  0
    4.9989    5.6506   -3.0875 H   0  0  0  0  0
    5.4995    4.7767   -1.1435 H   0  0  0  0  0
    9.3970    2.3545    0.6685 H   0  0  0  0  0
    9.0548    3.6879   -0.4511 H   0  0  0  0  0
   10.1689    2.3762   -0.8887 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
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  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 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  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 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  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
M  END

>  <Chemical Name>
methylergonovine

>  <PubChem CID>
8226

>  <Formula>
C20H25N3O2

>  <Molecular Weight>
339.439000

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

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

>  <InChI Key>
UNBRKDKAWYKMIV-QWQRMKEZSA-N

