
 CHEMBL566890

 58 62  0  0  0  0  0  0  0  0999 V2000
    7.6035    4.6842   -4.7508 C   0  0  0  0  0
    7.5195    3.4779   -3.9467 N   0  0  0  0  0
    6.8087    3.4831   -2.7684 C   0  0  0  0  0
    6.7399    2.3637   -1.9812 C   0  0  0  0  0
    7.3672    1.1387   -2.2933 C   0  0  0  0  0
    7.2995    0.1435   -1.5761 O   0  0  0  0  0
    8.0714    1.1873   -3.5029 N   0  0  0  0  0
    8.1908    2.3150   -4.3431 C   0  0  0  0  0
    8.8593    2.2784   -5.3795 O   0  0  0  0  0
    8.7475   -0.0352   -3.8920 C   0  0  0  0  0
    5.9886    2.7482   -0.9287 N   0  0  0  0  0
    5.4786    2.2870    0.2687 C   0  0  0  0  0
    4.8071    3.3269    0.8064 C   0  0  0  0  0
    4.8840    4.4263   -0.0609 N   0  0  0  0  0
    5.6340    4.0639   -1.1352 C   0  0  0  0  0
    6.1177    4.5541   -2.2478 N   0  0  0  0  0
    4.4068    5.7774    0.1507 C   0  0  0  0  0
    2.8773    5.8084    0.1258 C   0  0  0  0  0
    2.3067    7.2160    0.3381 C   0  0  0  0  0
    2.7382    7.8673    1.5849 N   0  0  0  0  0
    2.2639    9.2739    1.6421 C   0  0  0  0  0
    0.7460    9.4626    1.8960 C   0  0  0  0  0
    0.3032    8.6897    3.0811 N   0  0  0  0  0
    0.7368    7.2793    3.0604 C   0  0  0  0  0
    2.2603    7.1848    2.8120 C   0  0  0  0  0
   -1.0225    8.9601    3.4572 C   0  0  0  0  0
   -2.0589    8.0195    3.3797 C   0  0  0  0  0
   -3.3600    8.3487    3.7714 C   0  0  0  0  0
   -3.6569    9.6167    4.2602 C   0  0  0  0  0
   -2.6425   10.5634    4.3574 C   0  0  0  0  0
   -1.3434   10.2343    3.9573 C   0  0  0  0  0
   -4.6107    7.1728    3.6420 Cl  0  0  0  0  0
    8.1099    4.5050   -5.7029 H   0  0  0  0  0
    8.1641    5.4414   -4.1931 H   0  0  0  0  0
    6.5936    5.0524   -4.9581 H   0  0  0  0  0
    9.2544    0.0459   -4.8556 H   0  0  0  0  0
    8.0136   -0.8459   -3.9452 H   0  0  0  0  0
    9.4847   -0.2903   -3.1227 H   0  0  0  0  0
    5.6449    1.2882    0.6340 H   0  0  0  0  0
    4.2762    3.3966    1.7443 H   0  0  0  0  0
    4.7978    6.4563   -0.6188 H   0  0  0  0  0
    4.7870    6.1397    1.1132 H   0  0  0  0  0
    2.4670    5.1162    0.8702 H   0  0  0  0  0
    2.5274    5.4366   -0.8463 H   0  0  0  0  0
    1.2143    7.1611    0.2671 H   0  0  0  0  0
    2.6379    7.8295   -0.5100 H   0  0  0  0  0
    2.5495    9.8039    0.7253 H   0  0  0  0  0
    2.8123    9.7743    2.4515 H   0  0  0  0  0
    0.5646   10.5350    2.0339 H   0  0  0  0  0
    0.1774    9.1439    1.0130 H   0  0  0  0  0
    0.5191    6.8091    4.0272 H   0  0  0  0  0
    0.2083    6.7173    2.2814 H   0  0  0  0  0
    2.7794    7.6396    3.6669 H   0  0  0  0  0
    2.5709    6.1347    2.8198 H   0  0  0  0  0
   -1.8776    7.0215    2.9952 H   0  0  0  0  0
   -4.6674    9.8692    4.5692 H   0  0  0  0  0
   -2.8550   11.5546    4.7501 H   0  0  0  0  0
   -0.5592   10.9810    4.0675 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL566890

>  <PubChem CID>
44512622

>  <Formula>
C22H26ClN7O2

>  <Molecular Weight>
455.947000

>  <IUPAC Name>
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)N3C=CN(C3=N2)CCCN4CCN(CC4)C5=CC(=CC=C5)Cl

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)N3C=CN(C3=N2)CCCN4CCN(CC4)C5=CC(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN7O2/c1-25-19-18(20(31)26(2)22(25)32)30-14-13-29(21(30)24-19)8-4-7-27-9-11-28(12-10-27)17-6-3-5-16(23)15-17/h3,5-6,13-15H,4,7-12H2,1-2H3

>  <InChI Key>
AEQRKKLCVSMSAY-UHFFFAOYSA-N

