
 CHEMBL2204984

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.0009   -0.3236    0.9416 C   0  0  0  0  0
    2.2261   -0.0248    0.0867 C   0  0  0  0  0
    2.5173    1.4302   -0.1176 C   0  0  0  0  0
    2.3527    2.4033    0.8391 C   0  0  0  0  0
    2.6747    3.7011    0.6620 N   0  0  0  0  0
    3.2045    4.0695   -0.5172 C   0  0  0  0  0
    3.3948    3.1868   -1.5126 N   0  0  0  0  0
    3.0626    1.8992   -1.2910 C   0  0  0  0  0
    3.5590    5.4193   -0.7147 N   0  0  0  0  0
    4.5314    5.5836   -1.7987 C   0  0  0  0  0
    4.8056    7.0653   -2.0590 C   0  0  0  0  0
    5.1156    7.8672   -0.7865 C   0  0  0  0  0
    4.0838    7.5855    0.3053 C   0  0  0  0  0
    3.8839    6.0919    0.5444 C   0  0  0  0  0
    6.4894    7.7123   -0.3035 N   0  0  0  0  0
    7.3177    8.6891    0.1959 C   0  0  0  0  0
    8.5459    8.0862    0.4159 C   0  0  0  0  0
    8.3291    6.7363    0.0661 C   0  0  0  0  0
    7.0897    6.5072   -0.3582 N   0  0  0  0  0
    9.8418    8.6704    0.8673 C   0  0  0  0  0
    9.6633    9.6923    1.8483 O   0  0  0  0  0
   10.7981   10.3289    2.2762 C   0  0  0  0  0
   12.1065   10.0013    1.9187 C   0  0  0  0  0
   13.1846   10.7278    2.4371 C   0  0  0  0  0
   12.9637   11.7923    3.3222 C   0  0  0  0  0
   11.6521   12.1253    3.6804 C   0  0  0  0  0
   10.5804   11.3918    3.1562 C   0  0  0  0  0
   14.0711   12.5070    3.8387 N   0  0  0  0  0
   14.1013   13.5672    4.7089 C   0  0  0  0  0
   15.3488   13.9178    4.9259 N   0  0  0  0  0
   16.1107   13.0614    4.1769 N   0  0  0  0  0
   15.3496   12.2027    3.5136 N   0  0  0  0  0
    6.9439   10.0426    0.4127 C   0  0  0  0  0
    6.5991   11.1395    0.5753 N   0  0  0  0  0
    0.8150   -1.4024    0.9660 H   0  0  0  0  0
    0.1079    0.1672    0.5408 H   0  0  0  0  0
    1.1392    0.0088    1.9755 H   0  0  0  0  0
    2.0756   -0.5030   -0.8894 H   0  0  0  0  0
    3.1068   -0.4960    0.5396 H   0  0  0  0  0
    1.9527    2.1799    1.8233 H   0  0  0  0  0
    3.2665    1.2347   -2.1264 H   0  0  0  0  0
    4.1408    5.1697   -2.7379 H   0  0  0  0  0
    5.4592    5.0457   -1.5734 H   0  0  0  0  0
    5.6150    7.1678   -2.7922 H   0  0  0  0  0
    3.9090    7.4994   -2.5221 H   0  0  0  0  0
    5.0314    8.9263   -1.0628 H   0  0  0  0  0
    4.3627    8.0752    1.2459 H   0  0  0  0  0
    3.1241    8.0206   -0.0047 H   0  0  0  0  0
    4.7794    5.6533    1.0021 H   0  0  0  0  0
    3.0628    6.0009    1.2671 H   0  0  0  0  0
    9.0305    5.9109    0.0923 H   0  0  0  0  0
   10.3458    9.0839   -0.0155 H   0  0  0  0  0
   10.4546    7.8659    1.2933 H   0  0  0  0  0
   12.3347    9.1843    1.2418 H   0  0  0  0  0
   14.1924   10.4423    2.1367 H   0  0  0  0  0
   11.4200   12.9410    4.3590 H   0  0  0  0  0
    9.5613   11.6548    3.4354 H   0  0  0  0  0
   13.2288   14.0303    5.1404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 10 43  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 14 49  1  0  0  0
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 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
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 20 21  1  0  0  0
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 31 32  2  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204984

>  <PubChem CID>
67950429

>  <Formula>
C23H24N10O

>  <Molecular Weight>
456.514000

>  <IUPAC Name>
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazole-3-carbonitrile

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)N3C(=C(C=N3)COC4=CC=C(C=C4)N5C=NN=N5)C#N

>  <Isomeric SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)N3C(=C(C=N3)COC4=CC=C(C=C4)N5C=NN=N5)C#N

>  <InChI Std. ID>
InChI=1S/C23H24N10O/c1-2-17-12-25-23(26-13-17)31-9-7-20(8-10-31)33-22(11-24)18(14-28-33)15-34-21-5-3-19(4-6-21)32-16-27-29-30-32/h3-6,12-14,16,20H,2,7-10,15H2,1H3

>  <InChI Key>
BGLRWXCBFWYRFO-UHFFFAOYSA-N

