
 CHEMBL561123

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.3548   -4.0260    1.3945 C   0  0  0  0  0
    1.4284   -3.1383    0.9884 N   0  0  0  0  0
    2.7316   -3.6210    1.1192 C   0  0  0  0  0
    3.0295   -4.7360    1.5389 O   0  0  0  0  0
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    5.5928   -1.5911    0.2247 C   0  0  0  0  0
    5.0623   -2.7656    0.7060 N   0  0  0  0  0
    4.6417    0.6469   -0.6811 C   0  0  0  0  0
    5.4029    0.6430   -1.9405 N   0  0  0  0  0
    5.6799    2.0291   -2.3707 C   0  0  0  0  0
    6.4861    2.0976   -3.6891 C   0  0  0  0  0
    5.8254    1.3349   -4.7800 N   0  0  0  0  0
    5.4341   -0.0304   -4.3551 C   0  0  0  0  0
    4.6475   -0.0205   -3.0269 C   0  0  0  0  0
    6.4636    1.4564   -6.0344 C   0  0  0  0  0
    6.7946    2.7238   -6.5481 C   0  0  0  0  0
    7.4399    2.8823   -7.7813 C   0  0  0  0  0
    7.7529    1.7701   -8.5518 C   0  0  0  0  0
    7.4064    0.5060   -8.0929 C   0  0  0  0  0
    6.7651    0.3560   -6.8561 C   0  0  0  0  0
    2.0609   -1.0321    0.0176 N   0  0  0  0  0
    1.1504   -1.8874    0.4137 C   0  0  0  0  0
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   -2.6040   -0.0822   -0.3146 O   0  0  0  0  0
   -2.2002   -0.3505    1.0375 C   0  0  0  0  0
   -0.6753   -0.4720    1.1536 C   0  0  0  0  0
   -0.5064   -3.4658    1.7681 H   0  0  0  0  0
    0.6853   -4.7093    2.1825 H   0  0  0  0  0
    0.0473   -4.6128    0.5234 H   0  0  0  0  0
    6.6643   -1.4595    0.1483 H   0  0  0  0  0
    5.5849   -3.5737    1.0215 H   0  0  0  0  0
    5.1639    1.2629    0.0631 H   0  0  0  0  0
    3.6461    1.0873   -0.8171 H   0  0  0  0  0
    6.2587    2.5464   -1.5958 H   0  0  0  0  0
    4.7397    2.5836   -2.4986 H   0  0  0  0  0
    6.5822    3.1589   -3.9405 H   0  0  0  0  0
    7.4952    1.6993   -3.5207 H   0  0  0  0  0
    4.7872   -0.4889   -5.1130 H   0  0  0  0  0
    6.3276   -0.6565   -4.2299 H   0  0  0  0  0
    3.6805    0.4769   -3.1827 H   0  0  0  0  0
    4.4390   -1.0647   -2.7675 H   0  0  0  0  0
    6.5311    3.6241   -6.0010 H   0  0  0  0  0
    7.6870    3.8787   -8.1371 H   0  0  0  0  0
    8.2531    1.8878   -9.5086 H   0  0  0  0  0
    7.6330   -0.3720   -8.6919 H   0  0  0  0  0
    6.5257   -0.6577   -6.5517 H   0  0  0  0  0
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   -0.2047    0.4794    0.8754 H   0  0  0  0  0
   -0.4059   -0.6998    2.1911 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 24  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561123

>  <PubChem CID>
45268293

>  <Formula>
C22H28N6O2

>  <Molecular Weight>
408.506000

>  <IUPAC Name>
3-methyl-2-morpholin-4-yl-7-[(4-phenylpiperazin-1-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=O)C2=C(C(=CN2)CN3CCN(CC3)C4=CC=CC=C4)N=C1N5CCOCC5

>  <Isomeric SMILES>
CN1C(=O)C2=C(C(=CN2)CN3CCN(CC3)C4=CC=CC=C4)N=C1N5CCOCC5

>  <InChI Std. ID>
InChI=1S/C22H28N6O2/c1-25-21(29)20-19(24-22(25)28-11-13-30-14-12-28)17(15-23-20)16-26-7-9-27(10-8-26)18-5-3-2-4-6-18/h2-6,15,23H,7-14,16H2,1H3

>  <InChI Key>
BPXOVNRRDFBZBM-UHFFFAOYSA-N

