
 metergoline

 59 63  0  0  0  0  0  0  0  0999 V2000
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    3.4998   -1.0796   -0.6945 C   0  0  0  0  0
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    2.8183   -2.1203   -3.4082 C   0  0  0  0  0
    2.7950   -2.8609   -4.5678 C   0  0  0  0  0
    3.5803   -3.9773   -4.3640 N   0  0  0  0  0
    4.0982   -3.9748   -3.0844 C   0  0  0  0  0
    4.8873   -4.8785   -2.3649 C   0  0  0  0  0
    5.2087   -4.5313   -1.0431 C   0  0  0  0  0
    4.7867   -3.3221   -0.4737 C   0  0  0  0  0
    4.0205   -2.4083   -1.2104 C   0  0  0  0  0
    3.6659   -2.7934   -2.5079 C   0  0  0  0  0
    3.7994   -5.0166   -5.3441 C   0  0  0  0  0
    5.1000    2.1437   -0.6400 C   0  0  0  0  0
    6.5283    2.0142   -0.4531 N   0  0  0  0  0
    7.2392    2.7104    0.4723 C   0  0  0  0  0
    6.7654    3.4762    1.2982 O   0  0  0  0  0
    8.5512    2.4343    0.3041 O   0  0  0  0  0
    9.4619    3.1594    1.1364 C   0  0  0  0  0
   10.1310    2.2059    2.0906 C   0  0  0  0  0
   11.3359    1.5765    1.7484 C   0  0  0  0  0
   11.9519    0.6966    2.6399 C   0  0  0  0  0
   11.3650    0.4306    3.8758 C   0  0  0  0  0
   10.1577    1.0373    4.2183 C   0  0  0  0  0
    9.5404    1.9174    3.3284 C   0  0  0  0  0
    0.4600    0.1256   -0.6421 H   0  0  0  0  0
    0.3711    0.9567   -2.2182 H   0  0  0  0  0
    0.3837    1.8943   -0.7455 H   0  0  0  0  0
    2.2420    0.8875    0.8491 H   0  0  0  0  0
    2.5552    2.5066    0.2433 H   0  0  0  0  0
    4.5306    1.4509    1.2983 H   0  0  0  0  0
    4.7323   -0.7557    1.0511 H   0  0  0  0  0
    5.5664   -0.4149   -0.4467 H   0  0  0  0  0
    2.6824   -1.3206   -0.0003 H   0  0  0  0  0
    3.8051    0.2324   -2.3698 H   0  0  0  0  0
    1.9820   -0.2024   -3.8226 H   0  0  0  0  0
    1.1259   -1.1780   -2.6124 H   0  0  0  0  0
    2.2750   -2.7052   -5.5037 H   0  0  0  0  0
    5.2218   -5.8166   -2.7927 H   0  0  0  0  0
    5.8003   -5.2211   -0.4442 H   0  0  0  0  0
    5.0591   -3.1038    0.5561 H   0  0  0  0  0
    3.5050   -4.6528   -6.3318 H   0  0  0  0  0
    3.1932   -5.8817   -5.0645 H   0  0  0  0  0
    4.8612   -5.2754   -5.3539 H   0  0  0  0  0
    4.8227    3.1829   -0.4262 H   0  0  0  0  0
    4.9120    1.9718   -1.7024 H   0  0  0  0  0
    7.0658    1.4123   -1.0613 H   0  0  0  0  0
    8.9965    3.9885    1.6826 H   0  0  0  0  0
   10.2120    3.6148    0.4791 H   0  0  0  0  0
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   12.8896    0.2177    2.3699 H   0  0  0  0  0
   11.8460   -0.2528    4.5705 H   0  0  0  0  0
    9.6953    0.8252    5.1788 H   0  0  0  0  0
    8.5949    2.3815    3.6038 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  2  7  1  0  0  0
  3  4  1  0  0  0
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  3 35  1  0  0  0
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M  END

>  <Chemical Name>
metergoline

>  <PubChem CID>
28693

>  <Formula>
C25H29N3O2

>  <Molecular Weight>
403.526000

>  <IUPAC Name>
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

>  <InChI Key>
WZHJKEUHNJHDLS-QTGUNEKASA-N

