
 MLS000073782

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.3955    9.4484   -0.5380 C   0  0  0  0  0
    4.4827    8.4360   -1.6790 C   0  0  0  0  0
    5.0718    9.0855   -2.9326 C   0  0  0  0  0
    5.3020    7.2441   -1.2717 C   0  0  0  0  0
    6.6123    7.2387   -1.1222 N   0  0  0  0  0
    7.0976    5.9848   -0.8065 N   0  0  0  0  0
    6.1357    5.1030   -0.7134 C   0  0  0  0  0
    4.5651    5.7156   -0.9737 S   0  0  0  0  0
    6.1893    3.7673   -0.4500 N   0  0  0  0  0
    7.3133    3.0174   -0.2932 C   0  0  0  0  0
    7.1740    1.8174   -0.0399 O   0  0  0  0  0
    8.6871    3.6371   -0.4408 C   0  0  0  0  0
    9.7618    2.5650   -0.3222 C   0  0  0  0  0
   11.3860    3.2414   -0.5535 S   0  0  0  0  0
   11.4827    3.6861   -1.9337 O   0  0  0  0  0
   11.6271    4.1536    0.5543 O   0  0  0  0  0
   12.4731    1.8332   -0.3558 C   0  0  0  0  0
   13.7853    2.1074   -0.2955 N   0  0  0  0  0
   14.5907    1.0438   -0.1187 C   0  0  0  0  0
   14.1028   -0.2502   -0.0297 C   0  0  0  0  0
   12.7276   -0.4266   -0.1139 C   0  0  0  0  0
   11.8847    0.6262   -0.2713 N   0  0  0  0  0
   12.1424   -1.8309   -0.0351 C   0  0  0  0  0
   11.2865   -1.9864    1.0127 F   0  0  0  0  0
   11.4432   -2.1723   -1.1532 F   0  0  0  0  0
   13.0895   -2.8020    0.1162 F   0  0  0  0  0
   16.0212    1.3797   -0.0520 C   0  0  0  0  0
   16.6632    2.4917   -0.5733 C   0  0  0  0  0
   18.0638    2.5024   -0.3110 C   0  0  0  0  0
   18.4557    1.4058    0.4204 C   0  0  0  0  0
   17.1433    0.3734    0.7774 S   0  0  0  0  0
    3.9410    8.9984    0.3517 H   0  0  0  0  0
    3.7816   10.3077   -0.8290 H   0  0  0  0  0
    5.3856    9.8216   -0.2528 H   0  0  0  0  0
    3.4617    8.1155   -1.9237 H   0  0  0  0  0
    6.0827    9.4685   -2.7520 H   0  0  0  0  0
    4.4493    9.9227   -3.2657 H   0  0  0  0  0
    5.1328    8.3636   -3.7549 H   0  0  0  0  0
    5.3138    3.2690   -0.3789 H   0  0  0  0  0
    8.8254    4.3911    0.3416 H   0  0  0  0  0
    8.7588    4.1192   -1.4216 H   0  0  0  0  0
    9.6146    1.7914   -1.0844 H   0  0  0  0  0
    9.7332    2.1000    0.6693 H   0  0  0  0  0
   14.7643   -1.1017    0.0880 H   0  0  0  0  0
   16.1426    3.2670   -1.1251 H   0  0  0  0  0
   18.7445    3.2797   -0.6364 H   0  0  0  0  0
   19.4510    1.1624    0.7669 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  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
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 19 27  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 23  1  0  0  0
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 23 25  1  0  0  0
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 30 31  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
MLS000073782

>  <PubChem CID>
655335

>  <Formula>
C17H16F3N5O3S3

>  <Molecular Weight>
491.522000

>  <IUPAC Name>
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C1=NN=C(S1)NC(=O)CCS(=O)(=O)C2=NC(=CC(=N2)C(F)(F)F)C3=CC=CS3

>  <Isomeric SMILES>
CC(C)C1=NN=C(S1)NC(=O)CCS(=O)(=O)C2=NC(=CC(=N2)C(F)(F)F)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C17H16F3N5O3S3/c1-9(2)14-24-25-15(30-14)23-13(26)5-7-31(27,28)16-21-10(11-4-3-6-29-11)8-12(22-16)17(18,19)20/h3-4,6,8-9H,5,7H2,1-2H3,(H,23,25,26)

>  <InChI Key>
CKELAGJMAWSHKC-UHFFFAOYSA-N

