
 CHEMBL3954357

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.8210    2.8641   -4.6132 C   0  0  0  0  0
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   13.9150    6.5539    2.0755 C   0  0  0  0  0
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   10.3785    5.3709    2.7497 C   0  0  0  0  0
   10.6321    4.0599    3.0284 F   0  0  0  0  0
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    8.0193    8.9034   -0.0623 O   0  0  0  0  0
   10.3004    9.5180    0.8424 O   0  0  0  0  0
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    7.7475    4.8465   -7.2759 C   0  0  0  0  0
    6.4374    4.7973   -7.6694 C   0  0  0  0  0
    5.3752    4.4016   -6.4178 S   0  0  0  0  0
    5.8270    5.1097   -9.2427 Cl  0  0  0  0  0
    0.1152    2.2063   -5.1273 H   0  0  0  0  0
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    0.4807    3.0050   -3.5826 H   0  0  0  0  0
    2.7479    3.1261   -2.8747 H   0  0  0  0  0
    3.1254    4.0291   -4.3536 H   0  0  0  0  0
    4.6878    2.0737   -5.0209 H   0  0  0  0  0
    4.3550    1.3702   -3.4571 H   0  0  0  0  0
    6.6358    4.0410    0.2812 H   0  0  0  0  0
    7.5250    5.3623   -0.4781 H   0  0  0  0  0
   10.6053    3.4246   -0.2559 H   0  0  0  0  0
    9.3925    5.4683   -1.8691 H   0  0  0  0  0
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    9.2818    6.5880    0.4753 H   0  0  0  0  0
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    8.5704    5.0993   -7.9327 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3954357

>  <PubChem CID>
56848687

>  <Formula>
C21H23ClF3N5O5S2

>  <Molecular Weight>
582.010000

>  <IUPAC Name>
2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-(methanesulfonamido)-2-[2-(trifluoromethyl)phenyl]ethyl]acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COCCN1C(=NN(C1=O)CC(=O)NCC(C2=CC=CC=C2C(F)(F)F)NS(=O)(=O)C)C3=CC=C(S3)Cl

>  <Isomeric SMILES>
COCCN1C(=NN(C1=O)CC(=O)NCC(C2=CC=CC=C2C(F)(F)F)NS(=O)(=O)C)C3=CC=C(S3)Cl

>  <InChI Std. ID>
InChI=1S/C21H23ClF3N5O5S2/c1-35-10-9-29-19(16-7-8-17(22)36-16)27-30(20(29)32)12-18(31)26-11-15(28-37(2,33)34)13-5-3-4-6-14(13)21(23,24)25/h3-8,15,28H,9-12H2,1-2H3,(H,26,31)

>  <InChI Key>
AUMJITSEKJGFAI-UHFFFAOYSA-N

