
 CHEMBL347982

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.9269    5.3345   -1.6494 C   0  0  0  0  0
    5.7934    3.9642   -1.1184 C   0  0  0  0  0
    4.6688    3.1719   -1.0947 C   0  0  0  0  0
    4.9864    1.9415   -0.6177 O   0  0  0  0  0
    6.3267    1.9156   -0.2680 N   0  0  0  0  0
    6.8025    3.1304   -0.5690 C   0  0  0  0  0
    8.2358    3.4460   -0.3629 C   0  0  0  0  0
    3.4026    3.5492   -1.6146 N   0  0  0  0  0
    2.2295    3.7711   -0.4026 S   0  0  0  0  0
    1.0494    3.0600   -0.8434 O   0  0  0  0  0
    2.8085    3.4981    0.8930 O   0  0  0  0  0
    1.8368    5.5190   -0.4553 C   0  0  0  0  0
    1.6978    6.1478    0.7942 C   0  0  0  0  0
    1.3855    7.5019    0.8763 C   0  0  0  0  0
    1.1999    8.2367   -0.2870 C   0  0  0  0  0
    1.3294    7.6168   -1.5331 C   0  0  0  0  0
    1.6643    6.2506   -1.6523 C   0  0  0  0  0
    1.8081    5.6832   -3.0086 C   0  0  0  0  0
    2.8864    6.0075   -3.8739 C   0  0  0  0  0
    3.0432    5.2957   -5.0733 C   0  0  0  0  0
    2.1204    4.3118   -5.4565 C   0  0  0  0  0
    0.9935    4.0912   -4.6637 C   0  0  0  0  0
    0.8428    4.7650   -3.4549 C   0  0  0  0  0
    2.3655    3.4535   -6.6762 C   0  0  0  0  0
    3.1807    2.1774   -6.3682 C   0  0  0  0  0
    2.4674    1.2340   -5.3934 C   0  0  0  0  0
    3.4778    1.4263   -7.6683 C   0  0  0  0  0
    3.7937    7.0230   -3.4939 N   0  0  0  0  0
    4.8429    7.5384   -4.1948 C   0  0  0  0  0
    5.5752    8.4023   -3.7319 O   0  0  0  0  0
    6.8973    5.7782   -1.4130 H   0  0  0  0  0
    5.1519    5.9871   -1.2370 H   0  0  0  0  0
    5.8339    5.3081   -2.7390 H   0  0  0  0  0
    8.3648    4.4838   -0.0385 H   0  0  0  0  0
    8.7882    3.3105   -1.2985 H   0  0  0  0  0
    8.6844    2.8029    0.4001 H   0  0  0  0  0
    3.0033    2.7968   -2.1821 H   0  0  0  0  0
    1.8234    5.5845    1.7183 H   0  0  0  0  0
    1.2787    7.9776    1.8488 H   0  0  0  0  0
    0.9492    9.2932   -0.2287 H   0  0  0  0  0
    1.1670    8.2174   -2.4288 H   0  0  0  0  0
    3.8977    5.4623   -5.7213 H   0  0  0  0  0
    0.2483    3.3532   -4.9538 H   0  0  0  0  0
   -0.0248    4.5345   -2.8362 H   0  0  0  0  0
    2.8968    4.0547   -7.4263 H   0  0  0  0  0
    1.4042    3.1909   -7.1366 H   0  0  0  0  0
    4.1398    2.4642   -5.9172 H   0  0  0  0  0
    1.4560    0.9954   -5.7395 H   0  0  0  0  0
    2.3945    1.6736   -4.3940 H   0  0  0  0  0
    3.0178    0.2933   -5.2853 H   0  0  0  0  0
    2.5528    1.1188   -8.1681 H   0  0  0  0  0
    4.0698    0.5259   -7.4713 H   0  0  0  0  0
    4.0475    2.0543   -8.3607 H   0  0  0  0  0
    3.6688    7.4648   -2.5910 H   0  0  0  0  0
    5.0002    7.1268   -5.2009 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  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 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  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
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 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
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 16 41  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 28  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
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 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
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 29 30  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL347982

>  <PubChem CID>
10741144

>  <Formula>
C22H25N3O4S

>  <Molecular Weight>
427.519000

>  <IUPAC Name>
N-[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(2-methylpropyl)phenyl]formamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H25N3O4S/c1-14(2)11-17-9-10-18(20(12-17)23-13-26)19-7-5-6-8-21(19)30(27,28)25-22-15(3)16(4)24-29-22/h5-10,12-14,25H,11H2,1-4H3,(H,23,26)

>  <InChI Key>
FKVOCBWXIVWZAI-UHFFFAOYSA-N

