
 CHEMBL138172

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.3723   -0.4051    0.0990 C   0  0  0  0  0
    2.8522   -0.1756    0.0434 C   0  0  0  0  0
    3.2545    1.0954   -0.1363 N   0  0  0  0  0
    4.5955    1.2577   -0.1421 C   0  0  0  0  0
    5.4542    0.1903    0.0101 C   0  0  0  0  0
    4.9845   -1.1068    0.1550 C   0  0  0  0  0
    3.6445   -1.2598    0.1887 N   0  0  0  0  0
    5.8737   -2.1894    0.2590 N   0  0  0  0  0
    6.2988   -2.6171   -1.0855 C   0  0  0  0  0
    7.4007   -3.6686   -0.9492 C   0  0  0  0  0
    6.9444   -4.8430   -0.0852 C   0  0  0  0  0
    6.3896   -4.3567    1.2533 C   0  0  0  0  0
    5.3078   -3.2937    1.0499 C   0  0  0  0  0
    6.7242    0.6896    0.0000 N   0  0  0  0  0
    6.7232    2.0512   -0.2221 C   0  0  0  0  0
    5.3804    2.4434   -0.3150 C   0  0  0  0  0
    4.8716    3.7955   -0.5713 C   0  0  0  0  0
    5.6150    4.7392   -0.8456 O   0  0  0  0  0
    3.3819    4.0401   -0.5217 C   0  0  0  0  0
    7.9977    2.7756   -0.2906 C   0  0  0  0  0
    8.2019    3.9613    0.4232 C   0  0  0  0  0
    9.4325    4.6231    0.3722 C   0  0  0  0  0
   10.4800    4.0967   -0.3802 C   0  0  0  0  0
   10.2967    2.9115   -1.0870 C   0  0  0  0  0
    9.0628    2.2571   -1.0446 C   0  0  0  0  0
    1.1390   -1.4741    0.1209 H   0  0  0  0  0
    0.8912    0.0351   -0.7796 H   0  0  0  0  0
    0.9597    0.0599    0.9992 H   0  0  0  0  0
    6.6996   -1.7747   -1.6629 H   0  0  0  0  0
    5.4520   -3.0325   -1.6487 H   0  0  0  0  0
    7.6964   -4.0287   -1.9408 H   0  0  0  0  0
    8.2874   -3.2093   -0.4941 H   0  0  0  0  0
    6.1696   -5.4078   -0.6178 H   0  0  0  0  0
    7.7829   -5.5272    0.0850 H   0  0  0  0  0
    5.9801   -5.2030    1.8156 H   0  0  0  0  0
    7.2082   -3.9356    1.8506 H   0  0  0  0  0
    4.4409   -3.7442    0.5480 H   0  0  0  0  0
    4.9838   -2.9330    2.0343 H   0  0  0  0  0
    7.5472    0.1209    0.1478 H   0  0  0  0  0
    2.8903    3.5273   -1.3522 H   0  0  0  0  0
    3.1868    5.1129   -0.6170 H   0  0  0  0  0
    2.9723    3.7118    0.4366 H   0  0  0  0  0
    7.4017    4.3913    1.0204 H   0  0  0  0  0
    9.5669    5.5535    0.9174 H   0  0  0  0  0
   11.4346    4.6142   -0.4205 H   0  0  0  0  0
   11.1104    2.4998   -1.6782 H   0  0  0  0  0
    8.9401    1.3433   -1.6207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 16  1  0  0  0
  4  5  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138172

>  <PubChem CID>
10640471

>  <Formula>
C20H22N4O

>  <Molecular Weight>
334.423000

>  <IUPAC Name>
1-(2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)N3CCCCC3)NC(=C2C(=O)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)N3CCCCC3)NC(=C2C(=O)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H22N4O/c1-13(25)16-17(15-9-5-3-6-10-15)23-19-18(16)21-14(2)22-20(19)24-11-7-4-8-12-24/h3,5-6,9-10,23H,4,7-8,11-12H2,1-2H3

>  <InChI Key>
CDMOJXHGXUKXGK-UHFFFAOYSA-N

