
 1-Methyllysergic acid butanolamide

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.4855    6.0781   -5.0452 C   0  0  0  0  0
    3.6856    6.5626   -3.8408 C   0  0  0  0  0
    4.5858    6.8639   -2.6362 C   0  0  0  0  0
    3.7827    7.5047   -1.4869 C   0  0  0  0  0
    4.6026    7.8256   -0.3644 O   0  0  0  0  0
    5.2603    5.6450   -2.1919 N   0  0  0  0  0
    6.5309    5.6701   -1.6485 C   0  0  0  0  0
    7.1401    6.7241   -1.4825 O   0  0  0  0  0
    7.0854    4.2834   -1.2930 C   0  0  0  0  0
    8.3635    4.4373   -0.4520 C   0  0  0  0  0
    9.0341    3.1362   -0.2508 N   0  0  0  0  0
    9.5218    2.5989   -1.5607 C   0  0  0  0  0
   10.0331    1.1189   -1.3810 C   0  0  0  0  0
   10.3018    0.4819   -2.6998 C   0  0  0  0  0
   11.0978   -0.5694   -3.0920 C   0  0  0  0  0
   10.9350   -0.7266   -4.4517 N   0  0  0  0  0
   10.0422    0.2061   -4.9415 C   0  0  0  0  0
    9.5391    0.4635   -6.2231 C   0  0  0  0  0
    8.6303    1.5252   -6.3525 C   0  0  0  0  0
    8.2386    2.3000   -5.2523 C   0  0  0  0  0
    8.7429    2.0328   -3.9735 C   0  0  0  0  0
    9.6487    0.9690   -3.8530 C   0  0  0  0  0
    8.4662    2.7507   -2.7040 C   0  0  0  0  0
    7.3500    3.4904   -2.5522 C   0  0  0  0  0
   11.6066   -1.7271   -5.2500 C   0  0  0  0  0
   10.1288    3.3033    0.7094 C   0  0  0  0  0
    3.8227    5.9182   -5.9009 H   0  0  0  0  0
    4.9930    5.1314   -4.8345 H   0  0  0  0  0
    5.2423    6.8149   -5.3338 H   0  0  0  0  0
    2.9401    5.8023   -3.5781 H   0  0  0  0  0
    3.1385    7.4685   -4.1273 H   0  0  0  0  0
    5.3609    7.5783   -2.9416 H   0  0  0  0  0
    2.9935    6.8307   -1.1372 H   0  0  0  0  0
    3.3095    8.4323   -1.8261 H   0  0  0  0  0
    5.5356    7.8317   -0.6621 H   0  0  0  0  0
    4.7081    4.8043   -2.0706 H   0  0  0  0  0
    6.3219    3.7588   -0.7036 H   0  0  0  0  0
    8.0738    4.8612    0.5189 H   0  0  0  0  0
    9.0595    5.1540   -0.9109 H   0  0  0  0  0
   10.3819    3.2058   -1.8868 H   0  0  0  0  0
    9.2783    0.5247   -0.8501 H   0  0  0  0  0
   10.9530    1.1025   -0.7860 H   0  0  0  0  0
   11.7564   -1.2148   -2.5259 H   0  0  0  0  0
    9.8359   -0.1244   -7.0844 H   0  0  0  0  0
    8.2249    1.7564   -7.3358 H   0  0  0  0  0
    7.5485    3.1232   -5.4122 H   0  0  0  0  0
    6.6037    3.5411   -3.3383 H   0  0  0  0  0
   12.2757   -2.3141   -4.6161 H   0  0  0  0  0
   12.1848   -1.2194   -6.0263 H   0  0  0  0  0
   10.8501   -2.3787   -5.6946 H   0  0  0  0  0
    9.7544    3.7310    1.6468 H   0  0  0  0  0
   10.9189    3.9593    0.3271 H   0  0  0  0  0
   10.5726    2.3413    0.9814 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
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M  END

>  <Chemical Name>
1-Methyllysergic acid butanolamide

>  <PubChem CID>
4163

>  <Formula>
C21H27N3O2

>  <Molecular Weight>
353.466000

>  <IUPAC Name>
N-(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>
CCC(CO)NC(=O)C1CN(C2CC3=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)

>  <InChI Key>
KPJZHOPZRAFDTN-UHFFFAOYSA-N

