
 MLS000566658

 49 51  0  0  0  0  0  0  0  0999 V2000
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    3.7369    0.4823    0.3013 C   0  0  0  0  0
    3.9663    1.6329   -0.6747 C   0  0  0  0  0
    4.3350    2.8655   -0.0159 N   0  0  0  0  0
    3.5350    3.9664    0.2401 C   0  0  0  0  0
    4.3080    4.9149    0.7465 N   0  0  0  0  0
    5.5865    4.4384    0.8644 N   0  0  0  0  0
    5.5939    3.2128    0.4068 C   0  0  0  0  0
    6.9623    2.1547    0.3454 S   0  0  0  0  0
    8.2736    3.2375    1.0023 C   0  0  0  0  0
    9.5908    2.4570    1.0571 C   0  0  0  0  0
   10.7371    3.2459    1.6923 C   0  0  0  0  0
   11.1379    4.4401    0.8482 C   0  0  0  0  0
   10.4575    5.4650    0.8417 O   0  0  0  0  0
   12.3270    4.3680   -0.0439 C   0  0  0  0  0
   12.2992    5.1147   -1.2310 C   0  0  0  0  0
   13.3928    5.1066   -2.0995 C   0  0  0  0  0
   14.5220    4.3587   -1.7754 C   0  0  0  0  0
   14.5656    3.6209   -0.5924 C   0  0  0  0  0
   13.4683    3.6251    0.2766 C   0  0  0  0  0
   16.0108    4.3555   -2.9395 Br  0  0  0  0  0
    2.0985    4.1434   -0.0118 C   0  0  0  0  0
    1.1536    3.1300    0.1554 C   0  0  0  0  0
   -0.1855    3.4169   -0.0679 C   0  0  0  0  0
   -0.6441    4.6308   -0.4293 N   0  0  0  0  0
    0.2755    5.6075   -0.5629 C   0  0  0  0  0
    1.6334    5.4148   -0.3681 C   0  0  0  0  0
    2.5603   -2.5554   -0.1733 H   0  0  0  0  0
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    3.0462    0.7761    1.0991 H   0  0  0  0  0
    3.0780    1.8090   -1.2900 H   0  0  0  0  0
    4.7510    1.3723   -1.3950 H   0  0  0  0  0
    7.9956    3.5805    2.0044 H   0  0  0  0  0
    8.3629    4.1057    0.3436 H   0  0  0  0  0
    9.8825    2.1446    0.0463 H   0  0  0  0  0
    9.4492    1.5439    1.6504 H   0  0  0  0  0
   11.5823    2.5717    1.8466 H   0  0  0  0  0
   10.4584    3.6128    2.6871 H   0  0  0  0  0
   11.4223    5.7108   -1.4817 H   0  0  0  0  0
   13.3544    5.6915   -3.0150 H   0  0  0  0  0
   15.4543    3.0496   -0.3323 H   0  0  0  0  0
   13.5467    3.0700    1.2059 H   0  0  0  0  0
    1.4162    2.1333    0.4789 H   0  0  0  0  0
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    2.3179    6.2511   -0.4809 H   0  0  0  0  0
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  1 29  1  0  0  0
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M  END

>  <Chemical Name>
MLS000566658

>  <PubChem CID>
2464572

>  <Formula>
C20H21BrN4O2S

>  <Molecular Weight>
461.378000

>  <IUPAC Name>
1-(4-bromophenyl)-4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCN1C(=NN=C1SCCCC(=O)C2=CC=C(C=C2)Br)C3=CC=NC=C3

>  <Isomeric SMILES>
COCCN1C(=NN=C1SCCCC(=O)C2=CC=C(C=C2)Br)C3=CC=NC=C3

>  <InChI Std. ID>
InChI=1S/C20H21BrN4O2S/c1-27-13-12-25-19(16-8-10-22-11-9-16)23-24-20(25)28-14-2-3-18(26)15-4-6-17(21)7-5-15/h4-11H,2-3,12-14H2,1H3

>  <InChI Key>
ATZWZUMLSKQWHU-UHFFFAOYSA-N

