
 CHEMBL164195

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2721   -0.6934    1.4815 C   0  0  0  0  0
    6.1347    0.0114    1.5084 C   0  0  0  0  0
    5.6026    0.8155    0.3565 C   0  0  0  0  0
    5.3501    2.2021    0.7640 N   0  0  0  0  0
    4.5848    2.9248   -0.2599 C   0  0  0  0  0
    5.6010    3.4813   -1.2412 C   0  0  0  0  0
    6.9253    3.5979   -0.4674 C   0  0  0  0  0
    6.5952    2.9909    0.9179 C   0  0  0  0  0
    6.3622    4.0427    2.0064 C   0  0  0  0  0
    7.5450    4.9882    2.0744 C   0  0  0  0  0
    7.7675    5.6686    0.7480 C   0  0  0  0  0
    7.5324    4.9941   -0.4725 C   0  0  0  0  0
    7.8949    5.6545   -1.6666 C   0  0  0  0  0
    8.3893    6.9649   -1.6473 C   0  0  0  0  0
    8.5693    7.6299   -0.4404 C   0  0  0  0  0
    8.2822    6.9762    0.7515 C   0  0  0  0  0
    7.8133    4.8223   -3.3776 Br  0  0  0  0  0
    7.5996   -1.2521    2.3523 H   0  0  0  0  0
    7.9035   -0.7250    0.5979 H   0  0  0  0  0
    5.5321    0.0133    2.4166 H   0  0  0  0  0
    4.6529    0.3445    0.0707 H   0  0  0  0  0
    6.2634    0.7541   -0.5170 H   0  0  0  0  0
    4.0462    3.7535    0.2154 H   0  0  0  0  0
    3.8230    2.3118   -0.7545 H   0  0  0  0  0
    5.2449    4.4278   -1.6603 H   0  0  0  0  0
    5.7289    2.7736   -2.0704 H   0  0  0  0  0
    7.6578    2.9296   -0.9432 H   0  0  0  0  0
    7.4373    2.3691    1.2492 H   0  0  0  0  0
    6.2294    3.5503    2.9779 H   0  0  0  0  0
    5.4496    4.6224    1.8184 H   0  0  0  0  0
    8.4582    4.4452    2.3480 H   0  0  0  0  0
    7.3571    5.7304    2.8593 H   0  0  0  0  0
    8.6487    7.4730   -2.5730 H   0  0  0  0  0
    8.9538    8.6462   -0.4273 H   0  0  0  0  0
    8.4600    7.4926    1.6932 H   0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL164195

>  <PubChem CID>
10424408

>  <Formula>
C15H18BrN

>  <Molecular Weight>
292.220000

>  <IUPAC Name>
(3aR,9bS)-9-bromo-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C=CCN1CCC2C1CCC3=C2C(=CC=C3)Br

>  <Isomeric SMILES>
C=CCN1CC[C@@H]2[C@H]1CCC3=C2C(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C15H18BrN/c1-2-9-17-10-8-12-14(17)7-6-11-4-3-5-13(16)15(11)12/h2-5,12,14H,1,6-10H2/t12-,14-/m1/s1

>  <InChI Key>
ACZSQSNJZPULJH-TZMCWYRMSA-N

