
 CHEMBL348685

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.8798    4.3415   -1.1220 C   0  0  0  0  0
    5.2451    3.4207   -0.1560 C   0  0  0  0  0
    3.9296    3.0125   -0.0952 C   0  0  0  0  0
    3.7519    2.2337    1.0052 O   0  0  0  0  0
    4.9572    2.0769    1.6653 N   0  0  0  0  0
    5.8464    2.7894    0.9668 C   0  0  0  0  0
    7.2600    2.8542    1.4060 C   0  0  0  0  0
    2.9417    3.2988   -1.0655 N   0  0  0  0  0
    1.4592    3.8619   -0.4960 S   0  0  0  0  0
    0.4415    3.5175   -1.4625 O   0  0  0  0  0
    1.2902    3.5082    0.8998 O   0  0  0  0  0
    1.6603    5.6480   -0.5787 C   0  0  0  0  0
    1.4454    6.3627    0.6146 C   0  0  0  0  0
    1.5838    7.7499    0.6480 C   0  0  0  0  0
    1.9330    8.4371   -0.5064 C   0  0  0  0  0
    2.1457    7.7349   -1.6930 C   0  0  0  0  0
    2.0193    6.3290   -1.7639 C   0  0  0  0  0
    2.3257    5.7055   -3.0617 C   0  0  0  0  0
    3.6394    5.7493   -3.5599 C   0  0  0  0  0
    3.9646    5.1874   -4.7943 C   0  0  0  0  0
    2.9704    4.6191   -5.5890 C   0  0  0  0  0
    1.6610    4.5647   -5.1107 C   0  0  0  0  0
    1.3416    5.1087   -3.8595 C   0  0  0  0  0
    3.3887    4.0019   -7.2039 S   0  0  0  0  0
    3.1204    5.5203   -8.2104 C   0  0  0  0  0
    4.1039    6.6320   -7.8477 C   0  0  0  0  0
    3.2767    5.1493   -9.6835 C   0  0  0  0  0
    6.9348    4.5142   -0.8902 H   0  0  0  0  0
    5.3784    5.3142   -1.0855 H   0  0  0  0  0
    5.8150    3.9481   -2.1403 H   0  0  0  0  0
    7.5426    3.8891    1.6239 H   0  0  0  0  0
    7.9197    2.4760    0.6181 H   0  0  0  0  0
    7.4336    2.2579    2.3071 H   0  0  0  0  0
    3.2512    3.7370   -1.9256 H   0  0  0  0  0
    1.1647    5.8466    1.5318 H   0  0  0  0  0
    1.4130    8.2931    1.5749 H   0  0  0  0  0
    2.0391    9.5193   -0.4892 H   0  0  0  0  0
    2.4152    8.3008   -2.5854 H   0  0  0  0  0
    4.4257    6.2427   -2.9926 H   0  0  0  0  0
    4.9919    5.2336   -5.1491 H   0  0  0  0  0
    0.8731    4.1085   -5.7064 H   0  0  0  0  0
    0.3063    5.0669   -3.5217 H   0  0  0  0  0
    2.0957    5.8710   -8.0441 H   0  0  0  0  0
    5.1431    6.2866   -7.8827 H   0  0  0  0  0
    3.9063    7.0376   -6.8511 H   0  0  0  0  0
    4.0101    7.4713   -8.5457 H   0  0  0  0  0
    4.2865    4.7857   -9.9065 H   0  0  0  0  0
    3.0973    6.0253  -10.3173 H   0  0  0  0  0
    2.5570    4.3797   -9.9825 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  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL348685

>  <PubChem CID>
10501299

>  <Formula>
C20H22N2O3S2

>  <Molecular Weight>
402.527000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)SC(C)C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)SC(C)C

>  <InChI Std. ID>
InChI=1S/C20H22N2O3S2/c1-13(2)26-17-11-9-16(10-12-17)18-7-5-6-8-19(18)27(23,24)22-20-14(3)15(4)21-25-20/h5-13,22H,1-4H3

>  <InChI Key>
AHEDUZDNVCGQSP-UHFFFAOYSA-N

