
 CHEMBL372222

 59 63  0  0  0  0  0  0  0  0999 V2000
    8.0454    6.8282    4.1989 C   0  0  0  0  0
    8.3190    5.8835    3.0668 C   0  0  0  0  0
    7.6826    6.0366    1.8318 C   0  0  0  0  0
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    9.4351    3.9058    2.2065 C   0  0  0  0  0
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    9.0713    3.1299   -0.1406 C   0  0  0  0  0
    8.2695    2.7418   -1.2114 C   0  0  0  0  0
    9.0077    1.8238   -1.9768 C   0  0  0  0  0
   10.2274    1.6608   -1.3928 C   0  0  0  0  0
   10.2751    2.4625   -0.2887 N   0  0  0  0  0
   11.2425    0.7945   -1.9004 C   0  0  0  0  0
   12.3521    0.7084   -1.3829 O   0  0  0  0  0
   10.8400    0.0846   -3.0354 N   0  0  0  0  0
    9.6210    0.2744   -3.6990 C   0  0  0  0  0
    9.3363   -0.2791   -4.7620 O   0  0  0  0  0
    8.7162    1.1387   -3.1232 N   0  0  0  0  0
   11.7964   -0.8425   -3.6300 C   0  0  0  0  0
   12.6777   -0.1484   -4.6887 C   0  0  0  0  0
   13.6568   -1.0432   -5.3365 N   0  0  0  0  0
   13.0198   -2.0898   -6.1758 C   0  0  0  0  0
   12.3213   -1.5692   -7.4548 C   0  0  0  0  0
   13.2828   -0.7943   -8.2753 N   0  0  0  0  0
   13.9512    0.2818   -7.5150 C   0  0  0  0  0
   14.5821   -0.2754   -6.2120 C   0  0  0  0  0
   12.7795   -0.4896   -9.5570 C   0  0  0  0  0
   12.3501    0.8070   -9.8956 C   0  0  0  0  0
   11.8178    1.1022  -11.1565 C   0  0  0  0  0
   11.6988    0.1054  -12.1175 C   0  0  0  0  0
   12.1276   -1.1851  -11.8233 C   0  0  0  0  0
   12.6697   -1.4794  -10.5648 C   0  0  0  0  0
   13.2583   -3.0963  -10.3334 Cl  0  0  0  0  0
    7.5320    7.7305    3.8509 H   0  0  0  0  0
    8.9836    7.1442    4.6670 H   0  0  0  0  0
    7.4158    6.3409    4.9498 H   0  0  0  0  0
    6.9904    6.8592    1.6673 H   0  0  0  0  0
    7.4296    5.2943   -0.1630 H   0  0  0  0  0
   10.1045    3.0711    2.3965 H   0  0  0  0  0
    9.6814    4.6545    4.2079 H   0  0  0  0  0
    7.2600    3.0850   -1.3964 H   0  0  0  0  0
   11.0814    2.5554    0.3161 H   0  0  0  0  0
    7.8266    1.2663   -3.5867 H   0  0  0  0  0
   11.2311   -1.6687   -4.0722 H   0  0  0  0  0
   12.4297   -1.2706   -2.8440 H   0  0  0  0  0
   13.2276    0.6525   -4.1764 H   0  0  0  0  0
   12.0381    0.3530   -5.4238 H   0  0  0  0  0
   12.3169   -2.6882   -5.5882 H   0  0  0  0  0
   13.8071   -2.7956   -6.4754 H   0  0  0  0  0
   11.9264   -2.4355   -7.9949 H   0  0  0  0  0
   11.4610   -0.9412   -7.1915 H   0  0  0  0  0
   14.7484    0.7266   -8.1229 H   0  0  0  0  0
   13.2423    1.0749   -7.2505 H   0  0  0  0  0
   15.4128   -0.9401   -6.4841 H   0  0  0  0  0
   15.0373    0.5465   -5.6455 H   0  0  0  0  0
   12.3994    1.6177   -9.1755 H   0  0  0  0  0
   11.4916    2.1149  -11.3806 H   0  0  0  0  0
   11.2815    0.3332  -13.0946 H   0  0  0  0  0
   12.0491   -1.9612  -12.5800 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
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 10 11  2  0  0  0
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 12 42  1  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372222

>  <PubChem CID>
11751611

>  <Formula>
C25H26ClN5O2

>  <Molecular Weight>
463.966000

>  <IUPAC Name>
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC3=C(N2)C(=O)N(C(=O)N3)CCN4CCN(CC4)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CC3=C(N2)C(=O)N(C(=O)N3)CCN4CCN(CC4)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C25H26ClN5O2/c1-17-6-8-18(9-7-17)20-16-21-23(27-20)24(32)31(25(33)28-21)15-12-29-10-13-30(14-11-29)22-5-3-2-4-19(22)26/h2-9,16,27H,10-15H2,1H3,(H,28,33)

>  <InChI Key>
DSHAQKQNBSNNEJ-UHFFFAOYSA-N

