
 CHEMBL149050

 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.0902    3.5258   -1.8218 C   0  0  0  0  0
   -1.8474    2.8202   -0.5421 C   0  0  0  0  0
   -0.9674    3.1338    0.4722 C   0  0  0  0  0
   -1.1366    2.2678    1.5051 O   0  0  0  0  0
   -2.0831    1.3231    1.1711 N   0  0  0  0  0
   -2.5064    1.6533   -0.0548 C   0  0  0  0  0
   -3.5499    0.8259   -0.7058 C   0  0  0  0  0
   -0.0659    4.2401    0.5455 N   0  0  0  0  0
    1.3816    3.9395   -0.3245 S   0  0  0  0  0
    2.3308    3.4197    0.6355 O   0  0  0  0  0
    1.0486    3.2258   -1.5363 O   0  0  0  0  0
    1.9237    5.5992   -0.7221 C   0  0  0  0  0
    1.9069    6.5033    0.3675 C   0  0  0  0  0
    2.2788    7.8348    0.2086 C   0  0  0  0  0
    2.6914    8.2784   -1.0349 C   0  0  0  0  0
    2.7400    7.3844   -2.1073 C   0  0  0  0  0
    2.3573    6.0205   -1.9982 C   0  0  0  0  0
    2.5036    5.1973   -3.2276 C   0  0  0  0  0
    3.1997    3.9766   -3.2440 C   0  0  0  0  0
    3.4082    3.2671   -4.4355 C   0  0  0  0  0
    2.9762    3.8050   -5.6475 C   0  0  0  0  0
    2.3060    5.0253   -5.6739 C   0  0  0  0  0
    2.0513    5.6939   -4.4714 C   0  0  0  0  0
    3.3709    2.9825   -7.1757 S   0  0  0  0  0
    4.2309    3.9005   -7.9001 O   0  0  0  0  0
    3.8279    1.6449   -6.8466 O   0  0  0  0  0
    1.8275    2.8346   -8.0825 C   0  0  0  0  0
    2.0896    2.1897   -9.4437 C   0  0  0  0  0
    0.7774    2.0453   -7.3111 C   0  0  0  0  0
   -2.3368    2.8187   -2.6201 H   0  0  0  0  0
   -1.2237    4.1032   -2.1523 H   0  0  0  0  0
   -2.9276    4.2221   -1.7109 H   0  0  0  0  0
   -3.9328    1.2983   -1.6149 H   0  0  0  0  0
   -4.3971    0.6707   -0.0296 H   0  0  0  0  0
   -3.1427   -0.1534   -0.9780 H   0  0  0  0  0
    0.2277    4.2894    1.5248 H   0  0  0  0  0
    1.6134    6.1736    1.3617 H   0  0  0  0  0
    2.2580    8.5174    1.0544 H   0  0  0  0  0
    2.9961    9.3127   -1.1756 H   0  0  0  0  0
    3.1141    7.7704   -3.0564 H   0  0  0  0  0
    3.6015    3.5540   -2.3247 H   0  0  0  0  0
    3.9395    2.3178   -4.4032 H   0  0  0  0  0
    2.0096    5.4863   -6.6123 H   0  0  0  0  0
    1.5274    6.6481   -4.5198 H   0  0  0  0  0
    1.4653    3.8539   -8.2547 H   0  0  0  0  0
    2.4812    1.1725   -9.3354 H   0  0  0  0  0
    2.8237    2.7664  -10.0168 H   0  0  0  0  0
    1.1699    2.1393  -10.0359 H   0  0  0  0  0
    1.1256    1.0335   -7.0791 H   0  0  0  0  0
   -0.1456    1.9592   -7.8948 H   0  0  0  0  0
    0.5240    2.5351   -6.3663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  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 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  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 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL149050

>  <PubChem CID>
10598958

>  <Formula>
C20H22N2O5S2

>  <Molecular Weight>
434.525000

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

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C20H22N2O5S2/c1-13(2)28(23,24)17-11-9-16(10-12-17)18-7-5-6-8-19(18)29(25,26)22-20-14(3)15(4)21-27-20/h5-13,22H,1-4H3

>  <InChI Key>
BACQXHYPRKBLQD-UHFFFAOYSA-N

