
 CHEMBL1760954

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.9026   -0.8348   -3.1132 C   0  0  0  0  0
    4.4123    0.2740   -2.2210 C   0  0  0  0  0
    3.4982    0.1150   -1.4207 O   0  0  0  0  0
    5.0653    1.4718   -2.3964 N   0  0  0  0  0
    4.7694    2.6285   -1.5635 C   0  0  0  0  0
    5.3584    2.5296   -0.1557 C   0  0  0  0  0
    6.8116    2.5378   -0.1679 N   0  0  0  0  0
    7.6065    1.4188   -0.1819 C   0  0  0  0  0
    8.9319    1.8232   -0.2068 C   0  0  0  0  0
    8.9223    3.2545   -0.1886 C   0  0  0  0  0
    7.5911    3.6652   -0.1708 C   0  0  0  0  0
    7.1289    4.9330   -0.1599 N   0  0  0  0  0
    8.1165    5.8572   -0.1408 C   0  0  0  0  0
    9.4785    5.5850   -0.1559 C   0  0  0  0  0
    9.9057    4.2580   -0.1816 C   0  0  0  0  0
    7.7917    7.2043   -0.1102 O   0  0  0  0  0
    6.3953    7.4403    0.0257 C   0  0  0  0  0
   10.1321    0.9348   -0.2422 C   0  0  0  0  0
   10.5419    0.6810    1.1351 N   0  0  0  0  0
   11.6679   -0.2377    1.1844 C   0  0  0  0  0
    5.9123   -0.6358   -3.4829 H   0  0  0  0  0
    4.2225   -0.9412   -3.9621 H   0  0  0  0  0
    4.9283   -1.7678   -2.5428 H   0  0  0  0  0
    5.9026    1.5026   -2.9653 H   0  0  0  0  0
    3.6801    2.7236   -1.4924 H   0  0  0  0  0
    5.1524    3.5078   -2.0923 H   0  0  0  0  0
    5.0381    1.6132    0.3526 H   0  0  0  0  0
    5.0267    3.3764    0.4556 H   0  0  0  0  0
    7.1701    0.4281   -0.1740 H   0  0  0  0  0
   10.1986    6.3956   -0.1387 H   0  0  0  0  0
   10.9618    4.0109   -0.1796 H   0  0  0  0  0
    6.2454    8.5229    0.0817 H   0  0  0  0  0
    6.0055    7.0032    0.9515 H   0  0  0  0  0
    5.8449    7.0729   -0.8469 H   0  0  0  0  0
   10.9391    1.4192   -0.8039 H   0  0  0  0  0
    9.8801   -0.0009   -0.7562 H   0  0  0  0  0
    9.7524    0.2842    1.6435 H   0  0  0  0  0
   12.5426    0.1829    0.6778 H   0  0  0  0  0
   11.4214   -1.2033    0.7311 H   0  0  0  0  0
   11.9467   -0.4175    2.2273 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  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  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
 15 31  1  0  0  0
 16 17  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760954

>  <PubChem CID>
54583162

>  <Formula>
C14H20N4O2

>  <Molecular Weight>
276.340000

>  <IUPAC Name>
N-[2-[6-methoxy-3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl]acetamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCCN1C=C(C2=C1N=C(C=C2)OC)CNC

>  <Isomeric SMILES>
CC(=O)NCCN1C=C(C2=C1N=C(C=C2)OC)CNC

>  <InChI Std. ID>
InChI=1S/C14H20N4O2/c1-10(19)16-6-7-18-9-11(8-15-2)12-4-5-13(20-3)17-14(12)18/h4-5,9,15H,6-8H2,1-3H3,(H,16,19)

>  <InChI Key>
BNECBUSPJTTYQW-UHFFFAOYSA-N

