
 CHEMBL481383

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0072    1.2320   -1.5996 C   0  0  0  0  0
    2.5177    1.0767   -1.5497 C   0  0  0  0  0
    3.0479    1.1971   -0.1187 C   0  0  0  0  0
    4.4974    1.0343   -0.0744 N   0  0  0  0  0
    4.9833   -0.2733    0.0370 C   0  0  0  0  0
    4.2736   -1.2707    0.1202 O   0  0  0  0  0
    6.3926   -0.3307    0.0211 C   0  0  0  0  0
    7.2081    0.7637   -0.0994 C   0  0  0  0  0
    8.5464    0.4355   -0.1181 N   0  0  0  0  0
    8.5199   -0.8689   -0.0138 C   0  0  0  0  0
    7.2447   -1.3735    0.0871 N   0  0  0  0  0
    7.2664   -2.7475    0.2028 C   0  0  0  0  0
    8.5705   -3.1111    0.1677 C   0  0  0  0  0
    9.3573   -1.9401    0.0222 N   0  0  0  0  0
   10.7936   -1.8029   -0.0612 C   0  0  0  0  0
   11.4029   -1.6226    1.3196 C   0  0  0  0  0
    9.1321   -4.4831    0.2535 C   0  0  0  0  0
    6.6772    2.0292   -0.2147 N   0  0  0  0  0
    5.2881    2.1922   -0.2373 C   0  0  0  0  0
    4.7690    3.2995   -0.4087 O   0  0  0  0  0
    7.5356    3.2037   -0.2985 C   0  0  0  0  0
    7.8137    3.8057    1.0617 C   0  0  0  0  0
    8.8907    3.3496    1.8348 C   0  0  0  0  0
    9.1351    3.8907    3.0983 C   0  0  0  0  0
    8.3020    4.8866    3.6050 C   0  0  0  0  0
    7.2220    5.3407    2.8508 C   0  0  0  0  0
    6.9772    4.8020    1.5866 C   0  0  0  0  0
    0.6514    1.1432   -2.6308 H   0  0  0  0  0
    0.7009    2.2108   -1.2172 H   0  0  0  0  0
    0.5138    0.4587   -1.0024 H   0  0  0  0  0
    2.9819    1.8384   -2.1871 H   0  0  0  0  0
    2.7941    0.1032   -1.9721 H   0  0  0  0  0
    2.5785    0.4360    0.5161 H   0  0  0  0  0
    2.7737    2.1717    0.3017 H   0  0  0  0  0
    6.3722   -3.3400    0.2952 H   0  0  0  0  0
   11.0636   -0.9490   -0.6950 H   0  0  0  0  0
   11.2297   -2.6884   -0.5382 H   0  0  0  0  0
   11.0277   -0.7136    1.8013 H   0  0  0  0  0
   12.4920   -1.5435    1.2451 H   0  0  0  0  0
   11.1665   -2.4700    1.9713 H   0  0  0  0  0
    9.8173   -4.5677    1.1023 H   0  0  0  0  0
    9.6760   -4.7340   -0.6622 H   0  0  0  0  0
    8.3399   -5.2273    0.3876 H   0  0  0  0  0
    7.0636    3.9583   -0.9404 H   0  0  0  0  0
    8.4776    2.9422   -0.7970 H   0  0  0  0  0
    9.5414    2.5634    1.4558 H   0  0  0  0  0
    9.9734    3.5308    3.6887 H   0  0  0  0  0
    8.4912    5.3053    4.5898 H   0  0  0  0  0
    6.5665    6.1116    3.2471 H   0  0  0  0  0
    6.1235    5.1598    1.0132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL481383

>  <PubChem CID>
44570493

>  <Formula>
C20H23N5O2

>  <Molecular Weight>
365.437000

>  <IUPAC Name>
4-benzyl-6-ethyl-7-methyl-2-propylpurino[7,8-a]imidazole-1,3-dione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C3N2C=C(N3CC)C)N(C1=O)CC4=CC=CC=C4

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C3N2C=C(N3CC)C)N(C1=O)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H23N5O2/c1-4-11-23-18(26)16-17(21-19-22(5-2)14(3)12-24(16)19)25(20(23)27)13-15-9-7-6-8-10-15/h6-10,12H,4-5,11,13H2,1-3H3

>  <InChI Key>
ABHYOLCRTCYDDO-UHFFFAOYSA-N

