
 CHEMBL1800783

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.1388   -0.9609   -0.2087 C   0  0  0  0  0
    2.7559    0.2804    0.4206 C   0  0  0  0  0
    2.1302    1.5717   -0.1008 C   0  0  0  0  0
    2.7020    2.8333    0.6071 C   0  0  0  0  0
    3.0340    3.7496   -0.4895 N   0  0  0  0  0
    2.8814    3.1030   -1.6919 C   0  0  0  0  0
    3.0926    3.7764   -2.8195 C   0  0  0  0  0
    3.5481    5.1541   -2.7178 C   0  0  0  0  0
    3.7519    5.6277   -3.9119 N   0  0  0  0  0
    3.4271    4.5490   -4.7226 C   0  0  0  0  0
    3.0181    3.4528   -4.1432 N   0  0  0  0  0
    3.5616    4.7146   -6.1350 C   0  0  0  0  0
    3.0775    3.8837   -7.1334 C   0  0  0  0  0
    3.5110    4.4552   -8.3336 C   0  0  0  0  0
    4.2047    5.5758   -8.1509 N   0  0  0  0  0
    4.2244    5.7164   -6.8070 N   0  0  0  0  0
    4.9611    6.8264   -6.2470 C   0  0  0  0  0
    3.2629    3.9718   -9.5688 O   0  0  0  0  0
    4.0680    4.5526  -10.5887 C   0  0  0  0  0
    3.7046    5.7542   -1.5058 N   0  0  0  0  0
    3.4431    5.0590   -0.3212 C   0  0  0  0  0
    3.5609    5.5609    0.7962 O   0  0  0  0  0
    4.1624    7.1285   -1.4299 C   0  0  0  0  0
    5.6641    7.1399   -1.3609 C   0  0  0  0  0
    6.4681    7.5637   -2.3456 C   0  0  0  0  0
    2.4903    1.8004   -1.5046 N   0  0  0  0  0
    2.6001   -1.8623    0.2073 H   0  0  0  0  0
    2.2895   -0.9766   -1.2924 H   0  0  0  0  0
    1.0637   -1.0072   -0.0090 H   0  0  0  0  0
    3.8362    0.2746    0.2282 H   0  0  0  0  0
    2.6225    0.2251    1.5077 H   0  0  0  0  0
    1.0384    1.5537    0.0008 H   0  0  0  0  0
    3.6173    2.6323    1.1749 H   0  0  0  0  0
    1.9689    3.3010    1.2724 H   0  0  0  0  0
    2.5008    2.9800   -7.0002 H   0  0  0  0  0
    5.7080    6.4365   -5.5514 H   0  0  0  0  0
    4.2570    7.4958   -5.7478 H   0  0  0  0  0
    5.4692    7.3681   -7.0501 H   0  0  0  0  0
    3.8138    4.0617  -11.5334 H   0  0  0  0  0
    5.1332    4.3753  -10.3988 H   0  0  0  0  0
    3.8629    5.6226  -10.7066 H   0  0  0  0  0
    3.7542    7.6189   -0.5398 H   0  0  0  0  0
    3.8043    7.6838   -2.3046 H   0  0  0  0  0
    6.1061    6.7902   -0.4297 H   0  0  0  0  0
    6.0720    7.9231   -3.2901 H   0  0  0  0  0
    7.5478    7.5494   -2.2259 H   0  0  0  0  0
    1.9393    1.3944   -2.2560 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
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 25 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1800783

>  <PubChem CID>
136019511

>  <Formula>
C17H21N7O2

>  <Molecular Weight>
355.402000

>  <IUPAC Name>
(8R)-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>
CC[C@@H]1CN2C(=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/t10-/m1/s1

>  <InChI Key>
ANARBNFHRFJIQR-SNVBAGLBSA-N

