
 CHEMBL434082

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.5877   -1.2849   -0.4893 C   0  0  0  0  0
    3.7473   -0.7895   -1.6024 C   0  0  0  0  0
    3.8338    0.4473   -2.2109 C   0  0  0  0  0
    2.9527    0.5125   -3.2413 O   0  0  0  0  0
    2.2639   -0.6793   -3.3312 N   0  0  0  0  0
    2.6922   -1.4245   -2.3098 C   0  0  0  0  0
    2.1339   -2.6923   -2.1259 N   0  0  0  0  0
    1.2107   -2.9155   -0.7191 S   0  0  0  0  0
    2.0521   -2.6796    0.4398 O   0  0  0  0  0
   -0.0227   -2.1842   -0.8681 O   0  0  0  0  0
    0.9008   -4.6827   -0.7877 C   0  0  0  0  0
    1.8103   -5.4768   -0.0535 C   0  0  0  0  0
    1.7047   -6.8649   -0.0340 C   0  0  0  0  0
    0.6867   -7.4807   -0.7436 C   0  0  0  0  0
   -0.2250   -6.7041   -1.4624 C   0  0  0  0  0
   -0.1527   -5.2892   -1.5091 C   0  0  0  0  0
   -1.1906   -4.6131   -2.3152 C   0  0  0  0  0
   -1.3275   -4.8874   -3.6892 C   0  0  0  0  0
   -2.3609   -4.3221   -4.4506 C   0  0  0  0  0
   -3.2781   -3.4475   -3.8617 C   0  0  0  0  0
   -3.1659   -3.1878   -2.4924 C   0  0  0  0  0
   -2.1561   -3.7854   -1.7288 C   0  0  0  0  0
   -4.3553   -2.7717   -4.6772 C   0  0  0  0  0
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   -6.2596   -4.3180   -3.9649 C   0  0  0  0  0
   -6.4899   -2.8717   -5.9912 C   0  0  0  0  0
    4.6529    1.6537   -1.9816 C   0  0  0  0  0
    4.4649   -2.3583   -0.3251 H   0  0  0  0  0
    4.3492   -0.7563    0.4395 H   0  0  0  0  0
    5.6480   -1.1164   -0.7107 H   0  0  0  0  0
    1.5059   -2.8623   -2.9175 H   0  0  0  0  0
    2.6205   -5.0163    0.5110 H   0  0  0  0  0
    2.4150   -7.4598    0.5349 H   0  0  0  0  0
    0.5924   -8.5638   -0.7367 H   0  0  0  0  0
   -1.0235   -7.2217   -1.9963 H   0  0  0  0  0
   -0.6367   -5.5697   -4.1817 H   0  0  0  0  0
   -2.4384   -4.5665   -5.5079 H   0  0  0  0  0
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   -2.1246   -3.5731   -0.6616 H   0  0  0  0  0
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   -4.7644   -1.9257   -4.1088 H   0  0  0  0  0
   -5.1065   -4.4920   -5.7621 H   0  0  0  0  0
   -6.6316   -3.5560   -3.2717 H   0  0  0  0  0
   -5.6157   -5.0043   -3.4063 H   0  0  0  0  0
   -7.1191   -4.8965   -4.3217 H   0  0  0  0  0
   -6.9315   -2.0510   -5.4144 H   0  0  0  0  0
   -7.3070   -3.5023   -6.3576 H   0  0  0  0  0
   -5.9858   -2.4393   -6.8618 H   0  0  0  0  0
    4.2113    2.2658   -1.1890 H   0  0  0  0  0
    4.7179    2.2653   -2.8874 H   0  0  0  0  0
    5.6708    1.3860   -1.6830 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
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 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434082

>  <PubChem CID>
10762600

>  <Formula>
C21H24N2O3S

>  <Molecular Weight>
384.494000

>  <IUPAC Name>
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CC(C)C)C

>  <Isomeric SMILES>
CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CC(C)C)C

>  <InChI Std. ID>
InChI=1S/C21H24N2O3S/c1-14(2)13-17-9-11-18(12-10-17)19-7-5-6-8-20(19)27(24,25)23-21-15(3)16(4)26-22-21/h5-12,14H,13H2,1-4H3,(H,22,23)

>  <InChI Key>
BBNRKSPDJHJZHA-UHFFFAOYSA-N

