
 CHEMBL45875

 44 46  0  0  0  0  0  0  0  0999 V2000
    5.7971   -2.9219   -6.2473 C   0  0  0  0  0
    6.5738   -3.2650   -5.0110 C   0  0  0  0  0
    7.1838   -4.5132   -4.8645 C   0  0  0  0  0
    7.8940   -4.8237   -3.7002 C   0  0  0  0  0
    8.0131   -3.8902   -2.6593 C   0  0  0  0  0
    7.3843   -2.6467   -2.8038 C   0  0  0  0  0
    6.6787   -2.3356   -3.9706 C   0  0  0  0  0
    8.7066   -4.2899   -1.3775 C   0  0  0  0  0
    9.4707   -3.1727   -0.6801 C   0  0  0  0  0
    8.9233   -2.5656    0.2480 O   0  0  0  0  0
   10.8330   -2.8320   -1.0885 C   0  0  0  0  0
   11.5243   -1.6516   -0.8505 C   0  0  0  0  0
   12.8849   -1.7093   -1.2888 C   0  0  0  0  0
   13.1861   -2.9202   -1.8653 C   0  0  0  0  0
   11.8360   -3.9638   -1.8978 S   0  0  0  0  0
   10.8308   -0.2266   -0.1134 S   0  0  0  0  0
   11.9350    0.7017   -0.0086 O   0  0  0  0  0
    9.6950    0.0510   -0.9647 O   0  0  0  0  0
   10.2491   -0.6147    1.4361 N   0  0  0  0  0
   11.2747   -1.1480    2.2616 C   0  0  0  0  0
   12.1862   -0.4446    3.0162 C   0  0  0  0  0
   12.9738   -1.4675    3.6194 C   0  0  0  0  0
   12.5450   -2.6879    3.2752 N   0  0  0  0  0
   11.4562   -2.4805    2.4529 O   0  0  0  0  0
   14.1288   -1.3132    4.5350 C   0  0  0  0  0
   12.3206    1.0179    3.2054 C   0  0  0  0  0
    5.8472   -3.7250   -6.9899 H   0  0  0  0  0
    6.2025   -2.0153   -6.7094 H   0  0  0  0  0
    4.7436   -2.7582   -5.9985 H   0  0  0  0  0
    7.1037   -5.2600   -5.6515 H   0  0  0  0  0
    8.3408   -5.8119   -3.6100 H   0  0  0  0  0
    7.4177   -1.9022   -2.0096 H   0  0  0  0  0
    6.2002   -1.3621   -4.0565 H   0  0  0  0  0
    9.3648   -5.1506   -1.5377 H   0  0  0  0  0
    7.9366   -4.6453   -0.6795 H   0  0  0  0  0
   13.6016   -0.9026   -1.1864 H   0  0  0  0  0
   14.1343   -3.2387   -2.2775 H   0  0  0  0  0
    9.5082   -1.3139    1.2742 H   0  0  0  0  0
   14.5619   -2.2811    4.8061 H   0  0  0  0  0
   13.8196   -0.8100    5.4569 H   0  0  0  0  0
   14.9135   -0.7144    4.0616 H   0  0  0  0  0
   11.7246    1.5866    2.4854 H   0  0  0  0  0
   13.3632    1.3292    3.1009 H   0  0  0  0  0
   11.9793    1.2975    4.2091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL45875

>  <PubChem CID>
10715441

>  <Formula>
C18H18N2O4S2

>  <Molecular Weight>
390.472000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(4-methylphenyl)acetyl]thiophene-3-sulfonamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)CC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)C

>  <InChI Std. ID>
InChI=1S/C18H18N2O4S2/c1-11-4-6-14(7-5-11)10-15(21)17-16(8-9-25-17)26(22,23)20-18-12(2)13(3)19-24-18/h4-9,20H,10H2,1-3H3

>  <InChI Key>
BGVMHOXNOKQCIL-UHFFFAOYSA-N

