
 2-Bromolysergic acid diethylamide

 49 52  0  0  0  0  0  0  0  0999 V2000
    7.7076   -1.6837   -2.1665 C   0  0  0  0  0
    8.2732   -0.3022   -2.4654 C   0  0  0  0  0
    7.2805    0.7705   -2.3508 N   0  0  0  0  0
    6.6508    1.2424   -3.5876 C   0  0  0  0  0
    5.4493    0.4084   -3.9997 C   0  0  0  0  0
    6.9249    1.1753   -1.0625 C   0  0  0  0  0
    7.4726    0.6766   -0.0722 O   0  0  0  0  0
    5.8805    2.2943   -0.8947 C   0  0  0  0  0
    6.6305    3.6377   -0.8804 C   0  0  0  0  0
    5.7654    4.7607   -0.4618 N   0  0  0  0  0
    5.2835    4.5606    0.9418 C   0  0  0  0  0
    4.1283    5.5872    1.2661 C   0  0  0  0  0
    3.4852    5.2723    2.5747 C   0  0  0  0  0
    2.7535    5.9946    3.4834 C   0  0  0  0  0
    2.4141    5.1681    4.5252 N   0  0  0  0  0
    2.9159    3.9034    4.3072 C   0  0  0  0  0
    2.8563    2.7253    5.0548 C   0  0  0  0  0
    3.5010    1.5999    4.5164 C   0  0  0  0  0
    4.1678    1.6487    3.2838 C   0  0  0  0  0
    4.2107    2.8355    2.5436 C   0  0  0  0  0
    3.5762    3.9585    3.0894 C   0  0  0  0  0
    4.8764    3.0878    1.2460 C   0  0  0  0  0
    5.1073    2.0819    0.3828 C   0  0  0  0  0
    2.2785    7.7895    3.3580 Br  0  0  0  0  0
    6.5166    6.0153   -0.5911 C   0  0  0  0  0
    8.5014   -2.4349   -2.2273 H   0  0  0  0  0
    6.9276   -1.9609   -2.8798 H   0  0  0  0  0
    7.2726   -1.7339   -1.1636 H   0  0  0  0  0
    8.7141   -0.2829   -3.4678 H   0  0  0  0  0
    9.0869   -0.0936   -1.7601 H   0  0  0  0  0
    7.4028    1.2389   -4.3848 H   0  0  0  0  0
    6.3413    2.2836   -3.4707 H   0  0  0  0  0
    5.7414   -0.6177   -4.2395 H   0  0  0  0  0
    4.9822    0.8360   -4.8929 H   0  0  0  0  0
    4.6983    0.3679   -3.2052 H   0  0  0  0  0
    5.1474    2.2634   -1.7060 H   0  0  0  0  0
    7.0074    3.8303   -1.8930 H   0  0  0  0  0
    7.5167    3.5779   -0.2319 H   0  0  0  0  0
    6.1185    4.7722    1.6291 H   0  0  0  0  0
    3.3640    5.5490    0.4793 H   0  0  0  0  0
    4.5270    6.6067    1.2982 H   0  0  0  0  0
    1.8752    5.4494    5.3309 H   0  0  0  0  0
    2.3455    2.6751    6.0101 H   0  0  0  0  0
    3.4887    0.6649    5.0734 H   0  0  0  0  0
    4.6695    0.7559    2.9196 H   0  0  0  0  0
    4.7781    1.0679    0.5894 H   0  0  0  0  0
    6.8731    6.1443   -1.6197 H   0  0  0  0  0
    7.3862    6.0471    0.0760 H   0  0  0  0  0
    5.8876    6.8857   -0.3831 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 23  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
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M  END

>  <Chemical Name>
2-Bromolysergic acid diethylamide

>  <PubChem CID>
10171

>  <Formula>
C20H24BrN3O

>  <Molecular Weight>
402.336000

>  <IUPAC Name>
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN(CC)C(=O)C1CN(C2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C

>  <Isomeric SMILES>
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C

>  <InChI Std. ID>
InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1

>  <InChI Key>
VKRAXSZEDRWLAG-SJKOYZFVSA-N

