
 CHEMBL3353904

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2776    2.1870    0.7657 C   0  0  0  0  0
    2.4246    1.6073    0.1607 O   0  0  0  0  0
    3.6288    2.2516    0.3331 C   0  0  0  0  0
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    4.7565    1.6734   -0.3094 C   0  0  0  0  0
    4.6391    0.4545   -1.0376 N   0  0  0  0  0
    4.4715   -0.6902   -0.1066 C   0  0  0  0  0
    4.5116   -2.0601   -0.8245 C   0  0  0  0  0
    5.6489   -2.2502   -1.7580 N   0  0  0  0  0
    5.5254   -1.1616   -2.7615 C   0  0  0  0  0
    5.5738    0.2640   -2.1676 C   0  0  0  0  0
    6.9547   -2.1858   -1.0731 C   0  0  0  0  0
    7.2350   -3.3566   -0.1190 C   0  0  0  0  0
    7.2383   -4.7367   -0.7788 C   0  0  0  0  0
    8.3685   -4.8983   -1.7962 C   0  0  0  0  0
    8.3904   -6.2510   -2.4007 C   0  0  0  0  0
    7.7565   -6.7061   -3.5335 C   0  0  0  0  0
    8.1441   -8.0179   -3.6541 N   0  0  0  0  0
    8.9599   -8.3406   -2.6201 N   0  0  0  0  0
    9.1179   -7.2681   -1.8563 N   0  0  0  0  0
    7.8117   -8.9515   -4.6701 C   0  0  0  0  0
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    8.0233  -11.1793   -5.6109 C   0  0  0  0  0
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    6.6783   -9.5165   -6.7397 C   0  0  0  0  0
    6.9799   -8.5840   -5.7410 C   0  0  0  0  0
    6.9102  -11.6860   -7.6278 F   0  0  0  0  0
    0.4140    1.5629    0.5168 H   0  0  0  0  0
    1.0852    3.1906    0.3706 H   0  0  0  0  0
    1.3711    2.2019    1.8567 H   0  0  0  0  0
    2.9332    3.8929    1.5893 H   0  0  0  0  0
    5.1170    4.9534    1.8059 H   0  0  0  0  0
    7.1047    3.9600    0.7068 H   0  0  0  0  0
    6.9082    1.9178   -0.5750 H   0  0  0  0  0
    3.5075   -0.6246    0.4087 H   0  0  0  0  0
    5.2512   -0.6678    0.6653 H   0  0  0  0  0
    4.4881   -2.8653   -0.0826 H   0  0  0  0  0
    3.5806   -2.1824   -1.3963 H   0  0  0  0  0
    6.3148   -1.2685   -3.5161 H   0  0  0  0  0
    4.5812   -1.2929   -3.3079 H   0  0  0  0  0
    6.6130    0.4472   -1.8823 H   0  0  0  0  0
    5.3228    0.9820   -2.9590 H   0  0  0  0  0
    7.0734   -1.2598   -0.4989 H   0  0  0  0  0
    7.7493   -2.1597   -1.8286 H   0  0  0  0  0
    6.5074   -3.3553    0.7001 H   0  0  0  0  0
    8.2117   -3.1872    0.3534 H   0  0  0  0  0
    6.2686   -4.9333   -1.2506 H   0  0  0  0  0
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    9.3332   -4.7039   -1.3122 H   0  0  0  0  0
    8.2668   -4.1622   -2.6013 H   0  0  0  0  0
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    8.4211  -12.1881   -5.5740 H   0  0  0  0  0
    6.0396   -9.2446   -7.5736 H   0  0  0  0  0
    6.5550   -7.5892   -5.8308 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
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  7 37  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353904

>  <PubChem CID>
118719801

>  <Formula>
C23H28FN5O

>  <Molecular Weight>
409.509000

>  <IUPAC Name>
1-[4-[1-(4-fluorophenyl)triazol-4-yl]butyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCC3=CN(N=N3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCC3=CN(N=N3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H28FN5O/c1-30-23-8-3-2-7-22(23)28-16-14-27(15-17-28)13-5-4-6-20-18-29(26-25-20)21-11-9-19(24)10-12-21/h2-3,7-12,18H,4-6,13-17H2,1H3

>  <InChI Key>
AJNIRLYKPAIXJT-UHFFFAOYSA-N

