
 MLS000570494

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   -1.3263    0.0725   -0.7247 C   0  0  0  0  0
   -0.6593   -0.8954    0.1475 N   0  0  0  0  0
    0.5087   -0.4143    0.6767 N   0  0  0  0  0
    0.5662    0.8491    0.3735 C   0  0  0  0  0
    1.7115    1.7261    0.7133 C   0  0  0  0  0
    2.8536    1.1632    1.2967 C   0  0  0  0  0
    3.9572    1.9652    1.6032 C   0  0  0  0  0
    3.9183    3.3302    1.3264 C   0  0  0  0  0
    2.7855    3.9020    0.7506 C   0  0  0  0  0
    1.6807    3.1010    0.4457 C   0  0  0  0  0
    5.4111    4.4159    1.7319 Br  0  0  0  0  0
   -1.0877   -2.2006    0.3865 C   0  0  0  0  0
   -0.3615   -3.0579    1.2337 C   0  0  0  0  0
   -0.7747   -4.3713    1.4910 C   0  0  0  0  0
   -1.9325   -4.8558    0.8868 C   0  0  0  0  0
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   -2.2588   -2.7216   -0.1923 C   0  0  0  0  0
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   -1.9052   -6.9567    2.4647 O   0  0  0  0  0
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   -1.7411   -7.3796    0.0088 N   0  0  0  0  0
   -1.1302   -0.2025   -2.2122 C   0  0  0  0  0
   -2.0862    0.2759   -3.1276 C   0  0  0  0  0
   -1.9155    0.0824   -4.4996 C   0  0  0  0  0
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    0.7649   -1.2494   -2.0307 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000570494

>  <PubChem CID>
2864688

>  <Formula>
C21H17BrFN3O2S

>  <Molecular Weight>
474.348000

>  <IUPAC Name>
4-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(N=C1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1C(N(N=C1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)

>  <InChI Key>
DQGIJMOOKDUPSB-UHFFFAOYSA-N

