
 CHEMBL346853

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.4321    1.7480    1.3041 C   0  0  0  0  0
    1.2616    1.4521    0.1091 C   0  0  0  0  0
    1.6797    2.2866   -0.9054 C   0  0  0  0  0
    2.3312    1.5558   -1.8493 O   0  0  0  0  0
    2.4303    0.2438   -1.4394 N   0  0  0  0  0
    1.7951    0.1850   -0.2631 C   0  0  0  0  0
    1.7280   -1.1048    0.4645 C   0  0  0  0  0
    1.4514    3.6916   -1.0573 N   0  0  0  0  0
    2.5680    4.5799   -0.1207 S   0  0  0  0  0
    2.3721    4.2363    1.2708 O   0  0  0  0  0
    3.8782    4.4628   -0.7185 O   0  0  0  0  0
    2.0052    6.2721   -0.3293 C   0  0  0  0  0
    1.7005    6.9612    0.8633 C   0  0  0  0  0
    1.2168    8.2663    0.8375 C   0  0  0  0  0
    1.0301    8.8996   -0.3814 C   0  0  0  0  0
    1.3446    8.2306   -1.5659 C   0  0  0  0  0
    1.8452    6.9041   -1.5839 C   0  0  0  0  0
    2.1719    6.3380   -2.9134 C   0  0  0  0  0
    1.2260    6.3431   -3.9532 C   0  0  0  0  0
    1.5652    5.9175   -5.2477 C   0  0  0  0  0
    2.8435    5.4382   -5.5315 C   0  0  0  0  0
    3.7862    5.4135   -4.5082 C   0  0  0  0  0
    3.4579    5.8917   -3.2308 C   0  0  0  0  0
    3.0486    5.0841   -6.8353 O   0  0  0  0  0
    4.2106    4.3212   -7.1816 C   0  0  0  0  0
    3.8860    2.8362   -7.0605 C   0  0  0  0  0
    4.5750    4.6717   -8.6219 C   0  0  0  0  0
   -0.6071    1.4576    1.1134 H   0  0  0  0  0
    0.4286    2.8062    1.5690 H   0  0  0  0  0
    0.7869    1.1878    2.1745 H   0  0  0  0  0
    0.8789   -1.1329    1.1535 H   0  0  0  0  0
    2.6448   -1.2581    1.0450 H   0  0  0  0  0
    1.6197   -1.9449   -0.2303 H   0  0  0  0  0
    1.6674    3.9081   -2.0366 H   0  0  0  0  0
    1.8401    6.4865    1.8341 H   0  0  0  0  0
    0.9896    8.7839    1.7659 H   0  0  0  0  0
    0.6514    9.9182   -0.4150 H   0  0  0  0  0
    1.2089    8.7733   -2.5032 H   0  0  0  0  0
    0.2188    6.7190   -3.7845 H   0  0  0  0  0
    0.8249    5.9738   -6.0426 H   0  0  0  0  0
    4.8009    5.0689   -4.6583 H   0  0  0  0  0
    4.2593    5.9380   -2.4956 H   0  0  0  0  0
    5.0818    4.5736   -6.5722 H   0  0  0  0  0
    3.0455    2.5664   -7.7103 H   0  0  0  0  0
    3.5853    2.5844   -6.0381 H   0  0  0  0  0
    4.7477    2.2187   -7.3309 H   0  0  0  0  0
    3.7506    4.4512   -9.3074 H   0  0  0  0  0
    5.4615    4.1191   -8.9506 H   0  0  0  0  0
    4.7837    5.7436   -8.7103 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
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 21 22  1  0  0  0
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 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346853

>  <PubChem CID>
10620185

>  <Formula>
C20H22N2O4S

>  <Molecular Weight>
386.466000

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

>  <XlogP>
4.100

>  <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)OC(C)C

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

>  <InChI Std. ID>
InChI=1S/C20H22N2O4S/c1-13(2)25-17-11-9-16(10-12-17)18-7-5-6-8-19(18)27(23,24)22-20-14(3)15(4)21-26-20/h5-13,22H,1-4H3

>  <InChI Key>
DYLKKVMDOFKPBE-UHFFFAOYSA-N

