
 CHEMBL457998

 55 58  0  0  0  0  0  0  0  0999 V2000
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    0.3772   -6.1016    0.7594 C   0  0  0  0  0
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   -0.4954   -3.3777   -2.3949 C   0  0  0  0  0
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   -2.9827   -2.5916   -1.6074 C   0  0  0  0  0
   -2.5541   -3.8823   -1.3058 C   0  0  0  0  0
   -2.5655   -0.4622   -2.5054 O   0  0  0  0  0
   -1.5811    0.3809   -3.0943 C   0  0  0  0  0
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   -0.2031   -9.1247   -1.6667 C   0  0  0  0  0
    2.2748   -4.9785    6.5900 H   0  0  0  0  0
    0.9028   -4.3444    5.6763 H   0  0  0  0  0
    2.2340   -5.2198    4.8530 H   0  0  0  0  0
    1.2322   -6.4187    8.0848 H   0  0  0  0  0
    0.0844   -8.5369    8.5696 H   0  0  0  0  0
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    0.4844   -3.6492   -2.7759 H   0  0  0  0  0
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    0.5113  -10.9877   -0.8533 H   0  0  0  0  0
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  1 33  1  0  0  0
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  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
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  6 39  1  0  0  0
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  8 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL457998

>  <PubChem CID>
44581687

>  <Formula>
C25H23N3O3S

>  <Molecular Weight>
445.537000

>  <IUPAC Name>
N-(6-methoxypyridin-3-yl)-N-[[5-(2-methylphenyl)pyridin-2-yl]methyl]benzenesulfonamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C2=CN=C(C=C2)CN(C3=CN=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=CN=C(C=C2)CN(C3=CN=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H23N3O3S/c1-19-8-6-7-11-24(19)20-12-13-21(26-16-20)18-28(22-14-15-25(31-2)27-17-22)32(29,30)23-9-4-3-5-10-23/h3-17H,18H2,1-2H3

>  <InChI Key>
BTVQVJDHDAUUJA-UHFFFAOYSA-N

