
 CHEMBL300729

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.2984   -0.6617    3.3420 C   0  0  0  0  0
    6.4336    0.1214    2.3909 C   0  0  0  0  0
    5.5324   -0.3994    1.7428 O   0  0  0  0  0
    6.7734    1.4506    2.2940 N   0  0  0  0  0
    6.1357    2.3310    1.3298 C   0  0  0  0  0
    6.7040    2.1911   -0.0879 C   0  0  0  0  0
    8.1568    2.5616   -0.1688 C   0  0  0  0  0
    8.6727    3.8309   -0.3426 C   0  0  0  0  0
   10.0376    3.7459   -0.3375 N   0  0  0  0  0
   10.4345    2.4380   -0.1551 C   0  0  0  0  0
   11.7187    1.8653   -0.0637 C   0  0  0  0  0
   11.8135    0.4714    0.1247 C   0  0  0  0  0
   10.6671   -0.3148    0.2100 C   0  0  0  0  0
    9.4017    0.2786    0.1088 C   0  0  0  0  0
    9.2735    1.6715   -0.0661 C   0  0  0  0  0
   10.6349   -1.6699    0.3991 O   0  0  0  0  0
   11.8822   -2.3459    0.5017 C   0  0  0  0  0
   12.9511    2.6586   -0.1437 N   0  0  0  0  0
   14.0347    2.0673   -0.0389 O   0  0  0  0  0
   12.8289    3.8830   -0.3057 O   0  0  0  0  0
    8.0892   -1.1642    2.7792 H   0  0  0  0  0
    6.6850   -1.4054    3.8580 H   0  0  0  0  0
    7.7503   -0.0102    4.0954 H   0  0  0  0  0
    7.6610    1.7499    2.6781 H   0  0  0  0  0
    6.2660    3.3536    1.7006 H   0  0  0  0  0
    5.0624    2.1108    1.3146 H   0  0  0  0  0
    6.1333    2.8411   -0.7629 H   0  0  0  0  0
    6.5638    1.1664   -0.4519 H   0  0  0  0  0
    8.1829    4.7883   -0.4677 H   0  0  0  0  0
   10.6794    4.5245   -0.4455 H   0  0  0  0  0
   12.7968    0.0161    0.2019 H   0  0  0  0  0
    8.5122   -0.3456    0.1667 H   0  0  0  0  0
   11.6742   -3.4101    0.6479 H   0  0  0  0  0
   12.4497   -1.9951    1.3698 H   0  0  0  0  0
   12.4634   -2.2424   -0.4204 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 18  1  0  0  0
 12 13  2  0  0  0
 12 31  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>
CHEMBL300729

>  <PubChem CID>
11065731

>  <Formula>
C13H15N3O4

>  <Molecular Weight>
277.280000

>  <IUPAC Name>
N-[2-(5-methoxy-7-nitro-1H-indol-3-yl)ethyl]acetamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCCC1=CNC2=C(C=C(C=C12)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(=O)NCCC1=CNC2=C(C=C(C=C12)OC)[N+](=O)[O-]

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

>  <InChI Key>
ASWXVGFQQDLSDJ-UHFFFAOYSA-N

