
 CHEMBL595015

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.3164   -0.5487    1.6489 C   0  0  0  0  0
    2.3239   -0.1720    0.1552 C   0  0  0  0  0
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    3.6698    3.9882   -0.1627 C   0  0  0  0  0
    4.5900    2.9371   -0.2260 C   0  0  0  0  0
    4.1590    1.6095   -0.1111 C   0  0  0  0  0
    4.1329    5.3260   -0.2902 N   0  0  0  0  0
    3.5641    6.5377    0.1028 C   0  0  0  0  0
    4.1922    7.5167   -0.5303 N   0  0  0  0  0
    5.2346    6.8944   -1.1582 C   0  0  0  0  0
    5.2897    5.5732   -0.9658 N   0  0  0  0  0
    6.2242    7.6472   -2.0026 C   0  0  0  0  0
    7.3521    8.2534   -1.2617 N   0  0  0  0  0
    6.9127    9.2829   -0.3241 C   0  0  0  0  0
    8.1798    7.2506   -0.5984 C   0  0  0  0  0
    2.5033    6.7741    1.0915 C   0  0  0  0  0
    1.6710    7.8953    0.9248 C   0  0  0  0  0
    0.6824    8.2047    1.8605 C   0  0  0  0  0
    0.5062    7.3726    2.9662 C   0  0  0  0  0
    1.3352    6.2689    3.1593 C   0  0  0  0  0
    2.3440    5.9830    2.2373 C   0  0  0  0  0
   -0.1634    9.2785    1.8040 O   0  0  0  0  0
    0.1419   10.2769    0.8364 C   0  0  0  0  0
    1.6470    0.1023    2.2234 H   0  0  0  0  0
    3.3167   -0.4602    2.0898 H   0  0  0  0  0
    1.9802   -1.5819    1.7953 H   0  0  0  0  0
    4.2425   -1.2221   -0.1489 H   0  0  0  0  0
    3.3622   -0.8729   -1.6483 H   0  0  0  0  0
    2.8360   -2.1783   -0.5757 H   0  0  0  0  0
    0.1374    0.1357    0.1750 H   0  0  0  0  0
    0.6248   -1.4466   -0.4024 H   0  0  0  0  0
    0.8304   -0.0341   -1.4488 H   0  0  0  0  0
    0.8218    2.1867    0.1918 H   0  0  0  0  0
    1.5499    4.4670   -0.0338 H   0  0  0  0  0
    5.6557    3.1325   -0.3415 H   0  0  0  0  0
    4.9206    0.8355   -0.1302 H   0  0  0  0  0
    5.6905    8.4365   -2.5486 H   0  0  0  0  0
    6.6225    6.9801   -2.7774 H   0  0  0  0  0
    6.3089   10.0420   -0.8345 H   0  0  0  0  0
    7.7800    9.8064    0.0939 H   0  0  0  0  0
    6.3312    8.8798    0.5125 H   0  0  0  0  0
    8.5088    6.4846   -1.3102 H   0  0  0  0  0
    7.6655    6.7556    0.2328 H   0  0  0  0  0
    9.0883    7.7158   -0.2007 H   0  0  0  0  0
    1.8263    8.5223    0.0505 H   0  0  0  0  0
   -0.2685    7.6013    3.6939 H   0  0  0  0  0
    1.2051    5.6408    4.0385 H   0  0  0  0  0
    3.0011    5.1412    2.4374 H   0  0  0  0  0
   -0.5412   11.1161    0.9942 H   0  0  0  0  0
   -0.0223    9.8992   -0.1784 H   0  0  0  0  0
    1.1630   10.6527    0.9578 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
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  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
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 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL595015

>  <PubChem CID>
46226536

>  <Formula>
C22H28N4O

>  <Molecular Weight>
364.493000

>  <IUPAC Name>
1-[1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)N2C(=NC(=N2)CN(C)C)C3=CC(=CC=C3)OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)N2C(=NC(=N2)CN(C)C)C3=CC(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H28N4O/c1-22(2,3)17-10-12-18(13-11-17)26-21(23-20(24-26)15-25(4)5)16-8-7-9-19(14-16)27-6/h7-14H,15H2,1-6H3

>  <InChI Key>
ADMLFMJKRVLJPW-UHFFFAOYSA-N

