
 CHEMBL3353895

 58 61  0  0  0  0  0  0  0  0999 V2000
    8.1561    2.5359   -0.1932 C   0  0  0  0  0
    7.0042    1.7370   -0.4240 O   0  0  0  0  0
    5.7811    2.2276   -0.0452 C   0  0  0  0  0
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    4.6967   -0.9288    0.1091 C   0  0  0  0  0
    4.5963   -2.3240   -0.5494 C   0  0  0  0  0
    5.5895   -2.5824   -1.6197 N   0  0  0  0  0
    5.4066   -1.5012   -2.6305 C   0  0  0  0  0
    5.5280   -0.0581   -2.0715 C   0  0  0  0  0
    6.9780   -2.5906   -1.1248 C   0  0  0  0  0
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    8.7333   -3.6258    0.3511 C   0  0  0  0  0
    9.0696   -4.7114    1.3762 C   0  0  0  0  0
   10.4492   -4.6107    1.9270 C   0  0  0  0  0
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   12.5115   -4.1113    2.4611 N   0  0  0  0  0
   12.1297   -5.1843    3.1958 N   0  0  0  0  0
   10.8805   -5.4943    2.8762 N   0  0  0  0  0
   13.8055   -3.5410    2.5720 C   0  0  0  0  0
   14.1752   -2.4355    1.7909 C   0  0  0  0  0
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   14.7300   -4.0895    3.4721 C   0  0  0  0  0
    9.0206    1.9967   -0.5926 H   0  0  0  0  0
    8.3237    2.6829    0.8788 H   0  0  0  0  0
    8.0911    3.4927   -0.7224 H   0  0  0  0  0
    6.4743    4.1085    0.8140 H   0  0  0  0  0
    4.2791    4.8374    1.5767 H   0  0  0  0  0
    2.2820    3.4129    1.1997 H   0  0  0  0  0
    2.5098    1.2636    0.0139 H   0  0  0  0  0
    3.8555   -0.8331    0.8087 H   0  0  0  0  0
    5.6201   -0.8543    0.6979 H   0  0  0  0  0
    4.6407   -3.1011    0.2193 H   0  0  0  0  0
    3.5946   -2.4283   -0.9908 H   0  0  0  0  0
    6.1244   -1.6367   -3.4490 H   0  0  0  0  0
    4.4151   -1.6228   -3.0855 H   0  0  0  0  0
    6.5806    0.1010   -1.8350 H   0  0  0  0  0
    5.2547    0.6497   -2.8632 H   0  0  0  0  0
    7.2504   -1.6390   -0.6562 H   0  0  0  0  0
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    6.6266   -3.6734    0.7361 H   0  0  0  0  0
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    8.3603   -4.6563    2.2120 H   0  0  0  0  0
   11.5267   -2.8882    0.9761 H   0  0  0  0  0
   13.4976   -1.9753    1.0788 H   0  0  0  0  0
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   17.3671   -2.0154    2.9013 H   0  0  0  0  0
   16.7216   -3.9684    4.2873 H   0  0  0  0  0
   14.4738   -4.9471    4.0920 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  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>
CHEMBL3353895

>  <PubChem CID>
118719792

>  <Formula>
C23H29N5O

>  <Molecular Weight>
391.519000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H29N5O/c1-29-23-13-6-5-12-22(23)27-17-15-26(16-18-27)14-8-7-9-20-19-28(25-24-20)21-10-3-2-4-11-21/h2-6,10-13,19H,7-9,14-18H2,1H3

>  <InChI Key>
ADUUVPPWHWVJFK-UHFFFAOYSA-N

