
 CHEMBL593613

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7969   -0.9328   -0.9260 C   0  0  0  0  0
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    4.5314    3.0002   -0.1463 C   0  0  0  0  0
    3.6069    4.0482   -0.1058 C   0  0  0  0  0
    2.2489    3.7489    0.0255 C   0  0  0  0  0
    1.8272    2.4176    0.1516 C   0  0  0  0  0
    4.0652    5.3857   -0.2508 N   0  0  0  0  0
    3.4829    6.6015    0.1111 C   0  0  0  0  0
    4.1277    7.5759   -0.5082 N   0  0  0  0  0
    5.1710    6.9417   -1.1275 C   0  0  0  0  0
    5.2430    5.6298   -0.8877 N   0  0  0  0  0
    6.1630    7.6907   -1.9724 C   0  0  0  0  0
    5.7582    7.7492   -3.3984 N   0  0  0  0  0
    4.5182    8.5076   -3.5802 C   0  0  0  0  0
    6.8308    8.3591   -4.1854 C   0  0  0  0  0
    2.3887    6.8390    1.0602 C   0  0  0  0  0
    1.4987    7.8957    0.8148 C   0  0  0  0  0
    0.4749    8.1724    1.7171 C   0  0  0  0  0
    0.3156    7.4121    2.8680 C   0  0  0  0  0
    1.2063    6.3756    3.1366 C   0  0  0  0  0
    2.2483    6.1007    2.2454 C   0  0  0  0  0
   -0.3965    9.2008    1.5082 O   0  0  0  0  0
    3.8898   -0.9524   -1.0016 H   0  0  0  0  0
    2.4095   -0.5145   -1.8627 H   0  0  0  0  0
    2.4637   -1.9755   -0.8632 H   0  0  0  0  0
    0.2709    0.0663   -0.5171 H   0  0  0  0  0
    0.3543    0.2027    1.2514 H   0  0  0  0  0
    0.5170   -1.3715    0.4753 H   0  0  0  0  0
    4.0159   -0.7077    1.5528 H   0  0  0  0  0
    2.6032   -1.7486    1.7252 H   0  0  0  0  0
    2.6109   -0.1381    2.4614 H   0  0  0  0  0
    4.8602    0.8930   -0.0185 H   0  0  0  0  0
    5.5957    3.1962   -0.2673 H   0  0  0  0  0
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    0.7577    2.2435    0.2411 H   0  0  0  0  0
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    6.2992    8.6997   -1.5626 H   0  0  0  0  0
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    4.2733    8.5936   -4.6457 H   0  0  0  0  0
    4.5848    9.5194   -3.1636 H   0  0  0  0  0
    7.7542    7.7768   -4.0986 H   0  0  0  0  0
    7.0401    9.3889   -3.8717 H   0  0  0  0  0
    6.5693    8.3708   -5.2500 H   0  0  0  0  0
    1.6231    8.5004   -0.0803 H   0  0  0  0  0
   -0.4893    7.6385    3.5622 H   0  0  0  0  0
    1.0987    5.7903    4.0455 H   0  0  0  0  0
    2.9492    5.3081    2.4986 H   0  0  0  0  0
   -0.1069    9.6969    0.7241 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
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  4 34  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
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 20 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL593613

>  <PubChem CID>
25000426

>  <Formula>
C21H26N4O

>  <Molecular Weight>
350.466000

>  <IUPAC Name>
3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]phenol

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H26N4O/c1-21(2,3)16-9-11-17(12-10-16)25-20(15-7-6-8-18(26)13-15)22-19(23-25)14-24(4)5/h6-13,26H,14H2,1-5H3

>  <InChI Key>
AFYXROWBOMSTBN-UHFFFAOYSA-N

