
 CHEMBL55664

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.0373   -0.4711    0.4698 C   0  0  0  0  0
    4.5320   -0.2892    0.6205 C   0  0  0  0  0
    4.1113    1.1354    0.6352 C   0  0  0  0  0
    3.0232    1.8247    1.1237 C   0  0  0  0  0
    3.2405    3.1598    0.6993 C   0  0  0  0  0
    4.3422    3.2648   -0.0445 N   0  0  0  0  0
    4.9024    2.0043   -0.0583 O   0  0  0  0  0
    2.4137    4.2760    0.8811 N   0  0  0  0  0
    2.8369    5.2451    2.2183 S   0  0  0  0  0
    3.3492    4.4319    3.2965 O   0  0  0  0  0
    3.5879    6.3559    1.6742 O   0  0  0  0  0
    1.2599    5.8661    2.7400 C   0  0  0  0  0
    1.0378    7.2406    2.7778 C   0  0  0  0  0
   -0.1800    7.7319    3.2562 C   0  0  0  0  0
   -1.2020    6.8677    3.6934 C   0  0  0  0  0
   -0.9434    5.4831    3.6443 C   0  0  0  0  0
    0.2748    4.9815    3.1723 C   0  0  0  0  0
   -2.5142    7.4206    4.2832 C   0  0  0  0  0
   -2.9183    8.7797    3.6652 C   0  0  0  0  0
   -3.7124    6.4686    4.0655 C   0  0  0  0  0
   -2.3089    7.6139    5.7987 C   0  0  0  0  0
    1.5769    1.2015    1.8691 S   0  0  0  0  0
    2.0890    0.4865    3.4199 C   0  0  0  0  0
    1.7026   -0.8278    3.7089 C   0  0  0  0  0
    1.9384   -1.3737    4.9711 C   0  0  0  0  0
    2.5578   -0.6041    5.9537 C   0  0  0  0  0
    2.9659    0.7010    5.6770 C   0  0  0  0  0
    2.7268    1.2429    4.4108 C   0  0  0  0  0
    3.5422    1.3545    6.7322 O   0  0  0  0  0
    4.2478    2.5536    6.4298 C   0  0  0  0  0
    6.2980   -1.5339    0.5023 H   0  0  0  0  0
    6.5809    0.0398    1.2719 H   0  0  0  0  0
    6.3942   -0.0712   -0.4858 H   0  0  0  0  0
    4.2130   -0.7765    1.5477 H   0  0  0  0  0
    4.0252   -0.8011   -0.2056 H   0  0  0  0  0
    2.5709    4.9008    0.0858 H   0  0  0  0  0
    1.8092    7.9421    2.4664 H   0  0  0  0  0
   -0.2982    8.8116    3.3016 H   0  0  0  0  0
   -1.6770    4.7626    3.9974 H   0  0  0  0  0
    0.4481    3.9087    3.1697 H   0  0  0  0  0
   -2.2115    9.5779    3.9165 H   0  0  0  0  0
   -3.8957    9.1087    4.0379 H   0  0  0  0  0
   -2.9835    8.7152    2.5729 H   0  0  0  0  0
   -3.6039    5.5304    4.6201 H   0  0  0  0  0
   -3.8368    6.2236    3.0044 H   0  0  0  0  0
   -4.6475    6.9243    4.4132 H   0  0  0  0  0
   -2.0636    6.6669    6.2937 H   0  0  0  0  0
   -3.2124    8.0128    6.2740 H   0  0  0  0  0
   -1.4893    8.3121    6.0061 H   0  0  0  0  0
    1.1865   -1.4297    2.9642 H   0  0  0  0  0
    1.6199   -2.3877    5.1978 H   0  0  0  0  0
    2.7191   -1.0194    6.9459 H   0  0  0  0  0
    2.9930    2.2694    4.1987 H   0  0  0  0  0
    5.0367    2.3685    5.6934 H   0  0  0  0  0
    4.7257    2.8981    7.3523 H   0  0  0  0  0
    3.5676    3.3431    6.0964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  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 18  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL55664

>  <PubChem CID>
44298325

>  <Formula>
C22H26N2O4S2

>  <Molecular Weight>
446.580000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C(=NO1)NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)SC3=CC=CC(=C3)OC

>  <Isomeric SMILES>
CCC1=C(C(=NO1)NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)SC3=CC=CC(=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H26N2O4S2/c1-6-19-20(29-17-9-7-8-16(14-17)27-5)21(23-28-19)24-30(25,26)18-12-10-15(11-13-18)22(2,3)4/h7-14H,6H2,1-5H3,(H,23,24)

>  <InChI Key>
GBVIDTUQWWLRHG-UHFFFAOYSA-N

