
 CHEMBL298335

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.9770   -0.8168   -3.1493 C   0  0  0  0  0
    4.4453    0.2143   -2.1903 C   0  0  0  0  0
    3.5633   -0.0458   -1.3789 O   0  0  0  0  0
    5.0187    1.4562   -2.3198 N   0  0  0  0  0
    4.6308    2.5735   -1.4757 C   0  0  0  0  0
    5.2532    2.5398   -0.0755 C   0  0  0  0  0
    6.7490    2.6592   -0.0940 C   0  0  0  0  0
    7.4798    3.8315   -0.0907 C   0  0  0  0  0
    8.8108    3.5121   -0.1149 N   0  0  0  0  0
    8.9684    2.1455   -0.1415 C   0  0  0  0  0
   10.1329    1.3741   -0.1813 C   0  0  0  0  0
    9.9587   -0.0213   -0.1954 C   0  0  0  0  0
    8.7058   -0.6427   -0.1749 C   0  0  0  0  0
    7.5662    0.1716   -0.1244 C   0  0  0  0  0
    7.6930    1.5823   -0.1157 C   0  0  0  0  0
    8.6741   -2.0097   -0.2337 O   0  0  0  0  0
    7.4040   -2.6471   -0.1668 C   0  0  0  0  0
   11.1613   -0.8310   -0.2425 N   0  0  0  0  0
   11.4129   -1.5423    0.7397 O   0  0  0  0  0
   11.8887   -0.6913   -1.2372 O   0  0  0  0  0
    5.9238   -0.5035   -3.5973 H   0  0  0  0  0
    4.2425   -0.9793   -3.9421 H   0  0  0  0  0
    5.1455   -1.7533   -2.6117 H   0  0  0  0  0
    5.8657    1.5545   -2.8654 H   0  0  0  0  0
    3.5387    2.5689   -1.3844 H   0  0  0  0  0
    4.9204    3.4866   -2.0073 H   0  0  0  0  0
    4.9631    1.6207    0.4471 H   0  0  0  0  0
    4.8409    3.3713    0.5105 H   0  0  0  0  0
    7.1648    4.8671   -0.0689 H   0  0  0  0  0
    9.5697    4.1806   -0.1126 H   0  0  0  0  0
   11.1189    1.8273   -0.2016 H   0  0  0  0  0
    6.5657   -0.2457   -0.0953 H   0  0  0  0  0
    7.5701   -3.7282   -0.1865 H   0  0  0  0  0
    6.7945   -2.3903   -1.0376 H   0  0  0  0  0
    6.8849   -2.4052    0.7661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 31  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 32  1  0  0  0
 16 17  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
CHEMBL298335

>  <PubChem CID>
3956219

>  <Formula>
C13H15N3O4

>  <Molecular Weight>
277.280000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C13H15N3O4/c1-8(17)14-4-3-9-7-15-11-6-12(16(18)19)13(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,17)

>  <InChI Key>
BCLGLBCJLIBAHF-UHFFFAOYSA-N

