
 CHEMBL123900

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.7458   -0.5826    3.6033 C   0  0  0  0  0
    5.1940    0.3929    2.5989 C   0  0  0  0  0
    4.2491    0.1182    1.8685 O   0  0  0  0  0
    5.8235    1.6155    2.6069 N   0  0  0  0  0
    5.4521    2.6739    1.6840 C   0  0  0  0  0
    6.0479    2.5023    0.2831 C   0  0  0  0  0
    7.5460    2.5891    0.2671 C   0  0  0  0  0
    8.3015    3.7428    0.1877 C   0  0  0  0  0
    9.6253    3.3937    0.1938 N   0  0  0  0  0
    9.7542    2.0275    0.2846 C   0  0  0  0  0
   10.9038    1.2316    0.3332 C   0  0  0  0  0
   10.7263   -0.1561    0.4216 C   0  0  0  0  0
    9.4504   -0.7354    0.4430 C   0  0  0  0  0
    8.3181    0.0915    0.4023 C   0  0  0  0  0
    8.4679    1.4939    0.3212 C   0  0  0  0  0
    9.3802   -2.1023    0.5454 O   0  0  0  0  0
    8.1898   -2.7129    0.0595 C   0  0  0  0  0
   12.2979   -1.2290    0.4882 Br  0  0  0  0  0
    5.2169   -0.4595    4.5518 H   0  0  0  0  0
    6.8163   -0.4251    3.7595 H   0  0  0  0  0
    5.6018   -1.6017    3.2343 H   0  0  0  0  0
    6.7098    1.7058    3.0881 H   0  0  0  0  0
    5.7802    3.6171    2.1342 H   0  0  0  0  0
    4.3589    2.6978    1.6106 H   0  0  0  0  0
    5.6440    3.2870   -0.3689 H   0  0  0  0  0
    5.7286    1.5468   -0.1497 H   0  0  0  0  0
    8.0090    4.7826    0.1205 H   0  0  0  0  0
   10.3996    4.0413    0.1378 H   0  0  0  0  0
   11.8942    1.6732    0.3022 H   0  0  0  0  0
    7.3147   -0.3160    0.4405 H   0  0  0  0  0
    8.3635   -3.7924    0.0155 H   0  0  0  0  0
    7.9502   -2.3718   -0.9539 H   0  0  0  0  0
    7.3529   -2.5402    0.7437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 22  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 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 16 17  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123900

>  <PubChem CID>
9839700

>  <Formula>
C13H15BrN2O2

>  <Molecular Weight>
311.179000

>  <IUPAC Name>
N-[2-(6-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Br

>  <Isomeric SMILES>
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Br

>  <InChI Std. ID>
InChI=1S/C13H15BrN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)

>  <InChI Key>
BLAZICCSVRJDRH-UHFFFAOYSA-N

