
 CHEMBL2111766

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.6390   -0.3496   -1.5878 C   0  0  0  0  0
    2.2472    0.6544   -0.5115 C   0  0  0  0  0
    3.3728    1.6445   -0.2005 C   0  0  0  0  0
    2.9970    2.6258    0.9174 C   0  0  0  0  0
    3.0641    3.8944    0.2655 N   0  0  0  0  0
    3.4428    3.6893   -1.0372 C   0  0  0  0  0
    3.6490    2.4714   -1.4157 N   0  0  0  0  0
    3.5529    4.8569   -1.8177 C   0  0  0  0  0
    3.2921    6.0843   -1.2779 C   0  0  0  0  0
    3.4303    7.0754   -2.1976 N   0  0  0  0  0
    3.7641    6.4673   -3.3281 C   0  0  0  0  0
    3.8815    5.0972   -3.1230 N   0  0  0  0  0
    4.2657    4.1028   -4.0976 C   0  0  0  0  0
    3.9822    7.0266   -4.6166 C   0  0  0  0  0
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    4.1338    9.0034   -6.1044 C   0  0  0  0  0
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    3.5516   10.7950   -7.6408 C   0  0  0  0  0
    4.4812   10.3186   -8.5628 C   0  0  0  0  0
    5.2484    9.1968   -8.2575 C   0  0  0  0  0
    5.0807    8.5467   -7.0321 C   0  0  0  0  0
    2.9229    6.2474    0.0471 N   0  0  0  0  0
    2.7978    5.1179    0.8707 C   0  0  0  0  0
    2.4734    5.1797    2.0583 O   0  0  0  0  0
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    3.7187    2.6057    1.7410 H   0  0  0  0  0
    1.9946    2.4709    1.3299 H   0  0  0  0  0
    4.5442    3.1699   -3.6085 H   0  0  0  0  0
    5.1361    4.4637   -4.6517 H   0  0  0  0  0
    3.4194    3.9368   -4.7686 H   0  0  0  0  0
    4.1610    6.3753   -5.4645 H   0  0  0  0  0
    3.7219    9.0201   -3.9629 H   0  0  0  0  0
    2.6512   10.5305   -5.7094 H   0  0  0  0  0
    2.9572   11.6748   -7.8734 H   0  0  0  0  0
    4.6126   10.8253   -9.5153 H   0  0  0  0  0
    5.9828    8.8303   -8.9700 H   0  0  0  0  0
    5.7080    7.6878   -6.8087 H   0  0  0  0  0
    2.3855    7.5402    1.6317 H   0  0  0  0  0
    1.8420    8.0269    0.0112 H   0  0  0  0  0
    3.5645    8.1832    0.4680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
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  2 29  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2111766

>  <PubChem CID>
71450828

>  <Formula>
C19H21N5O

>  <Molecular Weight>
335.411000

>  <IUPAC Name>
(8S)-8-ethyl-1,4-dimethyl-2-[(E)-2-phenylethenyl]-7,8-dihydroimidazo[2,1-f]purin-5-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1CN2C(=N1)C3=C(N=C(N3C)C=CC4=CC=CC=C4)N(C2=O)C

>  <Isomeric SMILES>
CC[C@H]1CN2C(=N1)C3=C(N=C(N3C)/C=C/C4=CC=CC=C4)N(C2=O)C

>  <InChI Std. ID>
InChI=1S/C19H21N5O/c1-4-14-12-24-18(20-14)16-17(23(3)19(24)25)21-15(22(16)2)11-10-13-8-6-5-7-9-13/h5-11,14H,4,12H2,1-3H3/b11-10+/t14-/m0/s1

>  <InChI Key>
RBANSYCEZHILKL-VNDWYCCKSA-N

