
 CHEMBL1914771

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.1888    0.4479    1.2282 C   0  0  0  0  0
    2.3648    0.2584    0.4520 O   0  0  0  0  0
    3.1586    1.3825    0.2791 C   0  0  0  0  0
    4.5361    1.0933    0.2347 C   0  0  0  0  0
    5.4864    2.0910    0.0238 C   0  0  0  0  0
    5.0946    3.4147   -0.1658 C   0  0  0  0  0
    3.7245    3.6758   -0.1412 C   0  0  0  0  0
    2.7313    2.7157    0.0633 C   0  0  0  0  0
    1.5057    3.4432   -0.0384 C   0  0  0  0  0
    1.8348    4.7720   -0.2511 C   0  0  0  0  0
    3.1860    4.9104   -0.3228 O   0  0  0  0  0
    0.8532    5.7601   -0.3758 C   0  0  0  0  0
   -0.4287    5.2985   -0.3089 N   0  0  0  0  0
   -0.6793    4.0003   -0.0884 C   0  0  0  0  0
    0.2222    3.0300    0.0478 N   0  0  0  0  0
   -2.0095    3.6298   -0.0323 N   0  0  0  0  0
    1.0982    7.1298   -0.5950 N   0  0  0  0  0
    2.1504    7.7087    0.2645 C   0  0  0  0  0
    2.3705    9.2076   -0.0469 C   0  0  0  0  0
    1.1353   10.0143   -0.0136 N   0  0  0  0  0
    0.1752    9.4166   -0.9634 C   0  0  0  0  0
   -0.1390    7.9350   -0.6627 C   0  0  0  0  0
    1.0048   -0.4789    1.7810 H   0  0  0  0  0
    0.3337    0.6000    0.5655 H   0  0  0  0  0
    1.2805    1.2537    1.9639 H   0  0  0  0  0
    4.8653    0.0649    0.3730 H   0  0  0  0  0
    6.5429    1.8335    0.0003 H   0  0  0  0  0
    5.8143    4.2067   -0.3385 H   0  0  0  0  0
   -2.5656    4.3031   -0.5417 H   0  0  0  0  0
   -2.1046    2.6603   -0.3014 H   0  0  0  0  0
    3.1129    7.2132    0.1126 H   0  0  0  0  0
    1.8709    7.5963    1.3203 H   0  0  0  0  0
    3.0780    9.6233    0.6793 H   0  0  0  0  0
    2.8378    9.3133   -1.0340 H   0  0  0  0  0
    0.7362    9.9449    0.9229 H   0  0  0  0  0
   -0.7545    9.9955   -0.9298 H   0  0  0  0  0
    0.5701    9.5146   -1.9824 H   0  0  0  0  0
   -0.6841    7.8757    0.2892 H   0  0  0  0  0
   -0.7942    7.5640   -1.4610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914771

>  <PubChem CID>
24826439

>  <Formula>
C15H17N5O2

>  <Molecular Weight>
299.334000

>  <IUPAC Name>
9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC2=C1C3=C(O2)C(=NC(=N3)N)N4CCNCC4

>  <Isomeric SMILES>
COC1=CC=CC2=C1C3=C(O2)C(=NC(=N3)N)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C15H17N5O2/c1-21-9-3-2-4-10-11(9)12-13(22-10)14(19-15(16)18-12)20-7-5-17-6-8-20/h2-4,17H,5-8H2,1H3,(H2,16,18,19)

>  <InChI Key>
BITZACIDHDQQEH-UHFFFAOYSA-N

