
 CHEMBL1800782

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.1832   -0.9642   -0.2493 C   0  0  0  0  0
    2.7638    0.2780    0.4122 C   0  0  0  0  0
    2.1350    1.5673   -0.1101 C   0  0  0  0  0
    2.6987    2.8315    0.6023 C   0  0  0  0  0
    3.0339    3.7495   -0.4918 N   0  0  0  0  0
    2.8868    3.1041   -1.6953 C   0  0  0  0  0
    3.0986    3.7784   -2.8215 C   0  0  0  0  0
    3.5512    5.1571   -2.7190 C   0  0  0  0  0
    3.7559    5.6311   -3.9137 N   0  0  0  0  0
    3.4341    4.5511   -4.7245 C   0  0  0  0  0
    3.0268    3.4545   -4.1454 N   0  0  0  0  0
    3.5692    4.7147   -6.1372 C   0  0  0  0  0
    3.0909    3.8781   -7.1330 C   0  0  0  0  0
    3.5220    4.4477   -8.3349 C   0  0  0  0  0
    4.2091    5.5731   -8.1551 N   0  0  0  0  0
    4.2276    5.7177   -6.8115 N   0  0  0  0  0
    4.9592    6.8323   -6.2538 C   0  0  0  0  0
    3.2802    3.9568   -9.5685 O   0  0  0  0  0
    4.0585    4.5606  -10.5952 C   0  0  0  0  0
    3.7049    5.7557   -1.5060 N   0  0  0  0  0
    3.4408    5.0598   -0.3216 C   0  0  0  0  0
    3.5544    5.5614    0.7964 O   0  0  0  0  0
    4.1634    7.1293   -1.4275 C   0  0  0  0  0
    5.6650    7.1395   -1.3550 C   0  0  0  0  0
    6.4717    7.5737   -2.3330 C   0  0  0  0  0
    2.4995    1.7993   -1.5115 N   0  0  0  0  0
    2.6345   -1.8644    0.1796 H   0  0  0  0  0
    2.3802   -0.9720   -1.3259 H   0  0  0  0  0
    1.1011   -1.0207   -0.0960 H   0  0  0  0  0
    3.8490    0.2893    0.2503 H   0  0  0  0  0
    2.6010    0.2082    1.4943 H   0  0  0  0  0
    1.0428    1.5441   -0.0131 H   0  0  0  0  0
    3.6112    2.6327    1.1754 H   0  0  0  0  0
    1.9600    3.2959    1.2633 H   0  0  0  0  0
    2.5196    2.9710   -6.9975 H   0  0  0  0  0
    5.7074    6.4473   -5.5568 H   0  0  0  0  0
    4.2519    7.4997   -5.7564 H   0  0  0  0  0
    5.4652    7.3740   -7.0580 H   0  0  0  0  0
    3.8135    4.0591  -11.5364 H   0  0  0  0  0
    5.1299    4.4192  -10.4133 H   0  0  0  0  0
    3.8163    5.6223  -10.7130 H   0  0  0  0  0
    3.7538    7.6190   -0.5374 H   0  0  0  0  0
    3.8075    7.6863   -2.3022 H   0  0  0  0  0
    6.1048    6.7794   -0.4268 H   0  0  0  0  0
    6.0779    7.9440   -3.2742 H   0  0  0  0  0
    7.5505    7.5576   -2.2106 H   0  0  0  0  0
    1.9524    1.3936   -2.2659 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 21  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 20  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1800782

>  <PubChem CID>
136086901

>  <Formula>
C17H21N7O2

>  <Molecular Weight>
355.402000

>  <IUPAC Name>
8-ethyl-2-(5-methoxy-2-methylpyrazol-3-yl)-4-prop-2-enyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1CN2C(=C3C(=NC(=N3)C4=CC(=NN4C)OC)N(C2=O)CC=C)N1

>  <Isomeric SMILES>
CCC1CN2C(=C3C(=NC(=N3)C4=CC(=NN4C)OC)N(C2=O)CC=C)N1

>  <InChI Std. ID>
InChI=1S/C17H21N7O2/c1-5-7-23-16-13(15-18-10(6-2)9-24(15)17(23)25)19-14(20-16)11-8-12(26-4)21-22(11)3/h5,8,10,18H,1,6-7,9H2,2-4H3

>  <InChI Key>
ANARBNFHRFJIQR-UHFFFAOYSA-N

