
 CHEMBL194874

 86 91  0  0  0  0  0  0  0  0999 V2000
    2.9258    2.1299   -3.6336 C   0  0  0  0  0
    2.3037    0.8987   -3.8114 C   0  0  0  0  0
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    3.9960   -1.9102   -0.7274 N   0  0  0  0  0
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    3.6333   -4.8009   -1.8594 O   0  0  0  0  0
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    2.4907    3.0271   -4.0688 H   0  0  0  0  0
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    6.3393   -1.0750    0.3583 H   0  0  0  0  0
    5.8434   -1.3922    2.0008 H   0  0  0  0  0
    4.7442    0.7091    2.2530 H   0  0  0  0  0
    4.6668    0.9946    0.5247 H   0  0  0  0  0
    7.2372    1.0626    0.5002 H   0  0  0  0  0
    7.1895    1.0162    2.2649 H   0  0  0  0  0
    5.8014    3.0980    2.2740 H   0  0  0  0  0
    5.7819    3.0946    0.5103 H   0  0  0  0  0
    8.3310    3.2773    0.5446 H   0  0  0  0  0
    8.2429    3.4579    2.2966 H   0  0  0  0  0
    6.6974    5.4370    1.9813 H   0  0  0  0  0
    6.8181    5.2313    0.2468 H   0  0  0  0  0
    8.4617    5.2784   -1.3583 H   0  0  0  0  0
    9.9303    6.1394   -1.7622 H   0  0  0  0  0
    9.6699    7.8401   -3.3973 H   0  0  0  0  0
    8.3017    9.5037   -4.5831 H   0  0  0  0  0
    5.9600    9.9277   -3.8896 H   0  0  0  0  0
    4.9953    8.6869   -1.9737 H   0  0  0  0  0
    6.3362    7.0525   -0.7523 H   0  0  0  0  0
   10.7582    8.3959   -1.1052 H   0  0  0  0  0
   12.0930    7.4949   -0.4331 H   0  0  0  0  0
   11.5587   10.9650    2.4187 H   0  0  0  0  0
   13.2468   11.1633    4.2185 H   0  0  0  0  0
   15.1797    9.6045    4.2828 H   0  0  0  0  0
   15.4159    7.8614    2.5351 H   0  0  0  0  0
   13.7649    7.6581    0.7479 H   0  0  0  0  0
  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL194874

>  <PubChem CID>
11479040

>  <Formula>
C38H40N6O2

>  <Molecular Weight>
612.778000

>  <IUPAC Name>
4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=NN=C2COC3=CC=CC=C3)CCCCCCC4=NN=C(N4CC5=CC=CC=C5)COC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C38H40N6O2/c1(15-25-35-39-41-37(29-45-33-21-11-5-12-22-33)43(35)27-31-17-7-3-8-18-31)2-16-26-36-40-42-38(30-46-34-23-13-6-14-24-34)44(36)28-32-19-9-4-10-20-32/h3-14,17-24H,1-2,15-16,25-30H2

>  <InChI Key>
SKEGYQKZVAXRKP-UHFFFAOYSA-N

