
 CHEMBL304460

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.0355   -1.0173   -2.8733 C   0  0  0  0  0
    2.3719   -0.9560   -2.1939 C   0  0  0  0  0
    2.6963    0.1241   -1.3723 C   0  0  0  0  0
    3.9324    0.1884   -0.7020 C   0  0  0  0  0
    4.8784   -0.8526   -0.8639 C   0  0  0  0  0
    4.5297   -1.9648   -1.6522 C   0  0  0  0  0
    3.2825   -2.0059   -2.3078 C   0  0  0  0  0
    5.4339   -3.5088   -1.6843 S   0  0  0  0  0
    6.5316   -3.4707   -0.7373 O   0  0  0  0  0
    4.4439   -4.5678   -1.5772 O   0  0  0  0  0
    6.1043   -3.5848   -3.3240 C   0  0  0  0  0
    6.1023   -0.7187   -0.1748 N   0  0  0  0  0
    7.3513   -0.8187   -0.7687 C   0  0  0  0  0
    7.5086   -0.9298   -1.9858 O   0  0  0  0  0
    8.4763   -0.7065    0.1517 C   0  0  0  0  0
    9.7460   -0.2116   -0.0903 C   0  0  0  0  0
   10.6111   -0.3373    1.0422 C   0  0  0  0  0
    9.9713   -0.9083    2.1179 C   0  0  0  0  0
    8.3403   -1.2738    1.7700 S   0  0  0  0  0
   10.2214    0.5700   -1.5679 S   0  0  0  0  0
    9.2389    1.6248   -1.6994 O   0  0  0  0  0
   11.6255    0.8564   -1.3800 O   0  0  0  0  0
   10.0161   -0.5211   -2.8516 N   0  0  0  0  0
   10.5294    0.0480   -4.0587 C   0  0  0  0  0
   11.8311    0.0482   -4.5069 C   0  0  0  0  0
   11.7799    0.7369   -5.7431 C   0  0  0  0  0
   10.5267    1.1096   -6.0386 N   0  0  0  0  0
    9.7434    0.6512   -4.9927 O   0  0  0  0  0
   12.8872    1.0562   -6.6749 C   0  0  0  0  0
   13.2101   -0.6479   -3.8058 Cl  0  0  0  0  0
    4.2040    1.3966    0.1588 C   0  0  0  0  0
    1.0145   -1.7977   -3.6415 H   0  0  0  0  0
    0.8153   -0.0657   -3.3680 H   0  0  0  0  0
    0.2507   -1.2330   -2.1416 H   0  0  0  0  0
    1.9735    0.9307   -1.2516 H   0  0  0  0  0
    2.9967   -2.8897   -2.8784 H   0  0  0  0  0
    5.2844   -3.5558   -4.0447 H   0  0  0  0  0
    6.6402   -4.5317   -3.4224 H   0  0  0  0  0
    6.7886   -2.7551   -3.4892 H   0  0  0  0  0
    6.0953   -0.2179    0.7055 H   0  0  0  0  0
   11.6458   -0.0120    1.0690 H   0  0  0  0  0
   10.3810   -1.1192    3.0971 H   0  0  0  0  0
    8.9953   -0.6516   -2.9302 H   0  0  0  0  0
   12.5144    1.2477   -7.6868 H   0  0  0  0  0
   13.6003    0.2282   -6.7386 H   0  0  0  0  0
   13.4243    1.9479   -6.3360 H   0  0  0  0  0
    5.1683    1.8464   -0.0987 H   0  0  0  0  0
    4.2001    1.1128    1.2159 H   0  0  0  0  0
    3.4429    2.1717    0.0168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 44  1  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304460

>  <PubChem CID>
10185556

>  <Formula>
C18H18ClN3O6S3

>  <Molecular Weight>
503.987000

>  <IUPAC Name>
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4-dimethyl-6-methylsulfonylphenyl)thiophene-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C18H18ClN3O6S3/c1-9-7-10(2)15(13(8-9)30(4,24)25)20-17(23)16-12(5-6-29-16)31(26,27)22-18-14(19)11(3)21-28-18/h5-8,22H,1-4H3,(H,20,23)

>  <InChI Key>
CAMTYBNKRSCYOA-UHFFFAOYSA-N

