
 MLS000882705

 47 50  0  0  0  0  0  0  0  0999 V2000
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    5.8579   -0.8706    0.5453 O   0  0  0  0  0
    5.7858    0.4274    0.1218 C   0  0  0  0  0
    5.3272    0.8505   -1.1244 C   0  0  0  0  0
    5.3104    2.2153   -1.4395 C   0  0  0  0  0
    5.7446    3.1739   -0.5137 C   0  0  0  0  0
    6.2200    2.7388    0.7288 C   0  0  0  0  0
    6.2479    1.3744    1.0371 C   0  0  0  0  0
    5.7071    4.5794   -0.8671 C   0  0  0  0  0
    5.6218    5.6520   -0.0056 C   0  0  0  0  0
    5.6030    6.7353   -0.8352 N   0  0  0  0  0
    5.6938    6.3677   -2.1276 N   0  0  0  0  0
    5.7338    5.0410   -2.1582 N   0  0  0  0  0
    5.5676    8.1407   -0.4720 C   0  0  0  0  0
    4.1550    8.6653   -0.3715 C   0  0  0  0  0
    3.3377    8.7446   -1.5109 C   0  0  0  0  0
    2.0392    9.2562   -1.4277 C   0  0  0  0  0
    1.5341    9.6859   -0.1973 C   0  0  0  0  0
    2.3505    9.6315    0.9389 C   0  0  0  0  0
    3.6492    9.1214    0.8544 C   0  0  0  0  0
    0.1714   10.2647   -0.0598 C   0  0  0  0  0
   -0.0290   11.1187    0.8011 O   0  0  0  0  0
   -0.9543    9.8503   -0.9356 C   0  0  0  0  0
   -1.1090    8.5271   -1.3659 C   0  0  0  0  0
   -2.1894    8.1824   -2.1817 C   0  0  0  0  0
   -3.1235    9.1501   -2.5529 C   0  0  0  0  0
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   -1.9070   10.8129   -1.2918 C   0  0  0  0  0
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    4.9896    0.1480   -1.8789 H   0  0  0  0  0
    4.9514    2.5258   -2.4196 H   0  0  0  0  0
    6.5900    3.4459    1.4663 H   0  0  0  0  0
    6.6277    1.0475    2.0021 H   0  0  0  0  0
    5.5595    5.7372    1.0682 H   0  0  0  0  0
    6.1330    8.7056   -1.2223 H   0  0  0  0  0
    6.0991    8.2408    0.4817 H   0  0  0  0  0
    3.7119    8.4126   -2.4794 H   0  0  0  0  0
    1.4488    9.3285   -2.3370 H   0  0  0  0  0
    1.9765    9.9951    1.8948 H   0  0  0  0  0
    4.2605    9.0969    1.7547 H   0  0  0  0  0
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   -2.3094    7.1557   -2.5201 H   0  0  0  0  0
   -3.9663    8.8779   -3.1843 H   0  0  0  0  0
   -3.7221   11.2137   -2.3814 H   0  0  0  0  0
   -1.8095   11.8360   -0.9354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
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  8 35  1  0  0  0
  9 10  2  0  0  0
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 14 15  1  0  0  0
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M  END

>  <Chemical Name>
MLS000882705

>  <PubChem CID>
24793586

>  <Formula>
C23H19N3O2

>  <Molecular Weight>
369.424000

>  <IUPAC Name>
[4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H19N3O2/c1-28-21-13-11-18(12-14-21)22-16-26(25-24-22)15-17-7-9-20(10-8-17)23(27)19-5-3-2-4-6-19/h2-14,16H,15H2,1H3

>  <InChI Key>
AAOSJNMHZUZHBB-UHFFFAOYSA-N

