
 CHEMBL204640

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.7184    1.0989   -0.6066 C   0  0  0  0  0
   -0.7805    1.0827   -0.2881 C   0  0  0  0  0
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    0.8042   -1.3371   -0.2022 C   0  0  0  0  0
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    1.5564    0.2942    1.6505 C   0  0  0  0  0
    2.2697   -0.7539    2.4310 C   0  0  0  0  0
    3.5739   -1.1999    2.4167 C   0  0  0  0  0
    3.7603   -2.1995    3.3360 N   0  0  0  0  0
    2.5930   -2.3645    3.9128 C   0  0  0  0  0
    1.6597   -1.5098    3.4026 N   0  0  0  0  0
   -2.8206   -0.1682   -0.0545 C   0  0  0  0  0
   -3.6563   -1.4040   -0.3989 C   0  0  0  0  0
   -5.0603   -1.2841    0.1868 C   0  0  0  0  0
   -5.7881   -2.4807   -0.0935 O   0  0  0  0  0
   -6.8777   -2.3736   -0.9074 C   0  0  0  0  0
   -7.8767   -3.3195   -0.6891 C   0  0  0  0  0
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   -9.2500   -2.3545   -2.4703 C   0  0  0  0  0
   -8.2081   -1.4340   -2.6963 C   0  0  0  0  0
   -7.0314   -1.4477   -1.9343 C   0  0  0  0  0
  -10.4967   -2.3228   -3.2623 C   0  0  0  0  0
  -10.6283   -1.3582   -4.1967 N   0  0  0  0  0
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  -12.5702   -3.1895   -3.7227 C   0  0  0  0  0
  -11.4393   -3.2510   -2.9958 N   0  0  0  0  0
    0.8552    0.9649   -1.6878 H   0  0  0  0  0
    1.1362    2.0823   -0.3600 H   0  0  0  0  0
   -1.2660    1.8274   -0.9314 H   0  0  0  0  0
   -0.9351    1.4162    0.7455 H   0  0  0  0  0
   -0.8131   -1.2886    1.2296 H   0  0  0  0  0
   -1.0861   -2.2899   -0.1952 H   0  0  0  0  0
    1.2952   -2.1726    0.3087 H   0  0  0  0  0
    0.9210   -1.5325   -1.2770 H   0  0  0  0  0
    2.5094   -0.0365   -0.2544 H   0  0  0  0  0
    0.5554    0.4343    2.0739 H   0  0  0  0  0
    2.0799    1.2478    1.7980 H   0  0  0  0  0
    4.3876   -0.8565    1.7909 H   0  0  0  0  0
    2.3674   -3.0758    4.6956 H   0  0  0  0  0
    0.6940   -1.4509    3.6940 H   0  0  0  0  0
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   -2.8532    0.0051    1.0297 H   0  0  0  0  0
   -3.2074   -2.3202   -0.0000 H   0  0  0  0  0
   -3.7117   -1.5387   -1.4858 H   0  0  0  0  0
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   -4.9886   -1.2166    1.2792 H   0  0  0  0  0
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   -9.8122   -4.0537   -1.2474 H   0  0  0  0  0
   -8.3064   -0.6889   -3.4848 H   0  0  0  0  0
   -6.2518   -0.7337   -2.1790 H   0  0  0  0  0
  -11.8625   -0.5595   -5.6376 H   0  0  0  0  0
  -13.7146   -2.2160   -5.2655 H   0  0  0  0  0
  -13.3122   -3.9475   -3.4896 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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 13  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
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 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
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 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL204640

>  <PubChem CID>
44408042

>  <Formula>
C22H27N5O

>  <Molecular Weight>
377.492000

>  <IUPAC Name>
2-[4-[3-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]pyrimidine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1CC2=CN=CN2)CCCOC3=CC=C(C=C3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCC1CC2=CN=CN2)CCCOC3=CC=C(C=C3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H27N5O/c1-9-24-22(25-10-1)19-3-5-21(6-4-19)28-14-2-11-27-12-7-18(8-13-27)15-20-16-23-17-26-20/h1,3-6,9-10,16-18H,2,7-8,11-15H2,(H,23,26)

>  <InChI Key>
BMHSODPULYRVCH-UHFFFAOYSA-N

