
 CHEMBL2443006

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.8751   -7.1013   -2.3678 C   0  0  0  0  0
    2.9351   -6.0273   -2.2955 O   0  0  0  0  0
    2.3918   -5.9088   -1.0373 C   0  0  0  0  0
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   15.3253    0.4833   -7.5191 O   0  0  0  0  0
   16.5471   -0.2003   -7.2392 C   0  0  0  0  0
   17.6406    0.8179   -6.9374 C   0  0  0  0  0
   18.8640    0.1312   -6.6716 O   0  0  0  0  0
   19.9129    1.0411   -6.3403 C   0  0  0  0  0
   21.1987    0.2697   -6.1047 C   0  0  0  0  0
   22.1895    1.1384   -5.7721 F   0  0  0  0  0
    3.3612   -8.0359   -2.6149 H   0  0  0  0  0
    4.4527   -7.2125   -1.4436 H   0  0  0  0  0
    4.5727   -6.8725   -3.1765 H   0  0  0  0  0
    1.2663   -7.7373   -1.3243 H   0  0  0  0  0
    0.1326   -7.6222    0.8683 H   0  0  0  0  0
    0.5342   -5.6705    2.3487 H   0  0  0  0  0
    2.0359   -3.8887    1.6652 H   0  0  0  0  0
    3.4403   -3.7329   -2.6282 H   0  0  0  0  0
    4.8667   -4.5812   -1.9562 H   0  0  0  0  0
    5.5156   -2.4939   -3.0623 H   0  0  0  0  0
    4.3613   -1.5835   -2.1344 H   0  0  0  0  0
    6.0238   -1.9031    1.0797 H   0  0  0  0  0
    4.6510   -1.2290    0.2370 H   0  0  0  0  0
    5.1372   -4.2002    0.8321 H   0  0  0  0  0
    3.9288   -3.1103    1.5129 H   0  0  0  0  0
    6.7692   -4.1496   -0.7388 H   0  0  0  0  0
    7.8245   -2.8703   -0.1505 H   0  0  0  0  0
    8.8013   -1.1467   -2.5994 H   0  0  0  0  0
    9.8826   -3.9881   -6.2730 H   0  0  0  0  0
   11.0926   -2.9601   -8.1454 H   0  0  0  0  0
   11.1754    0.7998   -6.0480 H   0  0  0  0  0
    9.9935   -0.1858   -4.1793 H   0  0  0  0  0
   12.7700    1.1292   -7.3813 H   0  0  0  0  0
   13.1718    0.8599   -9.0478 H   0  0  0  0  0
   14.5056   -1.1417   -8.5254 H   0  0  0  0  0
   14.0871   -1.0154   -6.8087 H   0  0  0  0  0
   16.8363   -0.8137   -8.1007 H   0  0  0  0  0
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   17.7678    1.4938   -7.7917 H   0  0  0  0  0
   19.6495    1.6010   -5.4360 H   0  0  0  0  0
   20.0599    1.7600   -7.1543 H   0  0  0  0  0
   21.5019   -0.2778   -7.0026 H   0  0  0  0  0
   21.0834   -0.4552   -5.2931 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2443006

>  <PubChem CID>
72545239

>  <Formula>
C26H34FN5O4

>  <Molecular Weight>
499.587000

>  <IUPAC Name>
1-[[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CN(N=N3)C4=CC=C(C=C4)OCCOCCOCCF

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CN(N=N3)C4=CC=C(C=C4)OCCOCCOCCF

>  <InChI Std. ID>
InChI=1S/C26H34FN5O4/c1-33-26-5-3-2-4-25(26)31-13-11-30(12-14-31)20-22-21-32(29-28-22)23-6-8-24(9-7-23)36-19-18-35-17-16-34-15-10-27/h2-9,21H,10-20H2,1H3

>  <InChI Key>
NJTHDWRTKWUXOY-UHFFFAOYSA-N

