
 CHEMBL300066

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.0808    4.6270    2.7964 C   0  0  0  0  0
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    6.6742    8.4497    1.3921 O   0  0  0  0  0
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    6.8901    5.9650    0.7164 N   0  0  0  0  0
    7.1548    6.4353   -0.5684 C   0  0  0  0  0
    6.2845    6.1635   -1.5435 N   0  0  0  0  0
    6.8403    6.6856   -2.6936 O   0  0  0  0  0
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    9.7526    7.4886   -0.1685 S   0  0  0  0  0
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   12.3418    8.3551   -5.0514 N   0  0  0  0  0
    0.4617    4.4136    3.8018 H   0  0  0  0  0
    0.4765    3.8671    2.1122 H   0  0  0  0  0
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    0.2142    5.6045    0.2016 H   0  0  0  0  0
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   -1.2932    6.0651    1.0087 H   0  0  0  0  0
    0.3252    6.9369    4.3357 H   0  0  0  0  0
   -1.2255    6.8705    3.4835 H   0  0  0  0  0
   -0.0261    8.0851    3.0392 H   0  0  0  0  0
    2.6137    4.3903    3.0671 H   0  0  0  0  0
    4.9974    4.8594    2.9336 H   0  0  0  0  0
    4.1644    8.7424    1.2388 H   0  0  0  0  0
    1.7668    8.3038    1.4125 H   0  0  0  0  0
    6.1534    5.2633    0.6616 H   0  0  0  0  0
    8.0459    9.8944   -0.3186 H   0  0  0  0  0
    8.5655   12.2305   -0.8944 H   0  0  0  0  0
   10.8867   12.8900   -1.4571 H   0  0  0  0  0
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   13.6965    9.7597   -2.5516 H   0  0  0  0  0
   14.2203    9.9395   -0.8315 H   0  0  0  0  0
   14.8476   11.0176   -2.0830 H   0  0  0  0  0
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    9.5351    7.4723   -6.2608 H   0  0  0  0  0
   10.5143    6.0145   -6.1409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
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  3 37  1  0  0  0
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  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
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  7  8  2  0  0  0
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 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL300066

>  <PubChem CID>
44298343

>  <Formula>
C24H27N3O4S2

>  <Molecular Weight>
485.617000

>  <IUPAC Name>
4-tert-butyl-N-[5-(3-cyanopropyl)-4-(3-methoxyphenyl)sulfanyl-1,2-oxazol-3-yl]benzenesulfonamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2SC3=CC=CC(=C3)OC)CCCC#N

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2SC3=CC=CC(=C3)OC)CCCC#N

>  <InChI Std. ID>
InChI=1S/C24H27N3O4S2/c1-24(2,3)17-11-13-20(14-12-17)33(28,29)27-23-22(21(31-26-23)10-5-6-15-25)32-19-9-7-8-18(16-19)30-4/h7-9,11-14,16H,5-6,10H2,1-4H3,(H,26,27)

>  <InChI Key>
CAWAINHZBODTLN-UHFFFAOYSA-N

