
 CHEMBL2057501

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.7938   -0.7221   10.0730 C   0  0  0  0  0
    2.7197   -1.0833    8.9643 C   0  0  0  0  0
    3.9410   -1.5397    9.1341 N   0  0  0  0  0
    4.5607   -1.7459    7.8933 C   0  0  0  0  0
    3.7533   -1.4566    6.8076 C   0  0  0  0  0
    2.2235   -0.9040    7.3332 S   0  0  0  0  0
    4.0591   -1.5628    5.0713 S   0  0  0  0  0
    2.8242   -1.2338    4.3944 O   0  0  0  0  0
    5.2713   -0.8042    4.8750 O   0  0  0  0  0
    4.3979   -3.1937    4.7560 N   0  0  0  0  0
    4.9092   -3.6650    3.4347 C   0  0  0  0  0
    3.9134   -4.8449    3.4210 C   0  0  0  0  0
    3.3602   -4.2572    4.7310 C   0  0  0  0  0
    2.9720   -4.9262    2.2038 C   0  0  0  0  0
    3.2191   -4.3162    1.1556 O   0  0  0  0  0
    1.8343   -5.7224    2.3021 N   0  0  0  0  0
    0.8283   -5.6845    1.2357 C   0  0  0  0  0
    0.3955   -7.0951    0.7976 C   0  0  0  0  0
   -0.0095   -7.9232    1.9692 N   0  0  0  0  0
    1.0181   -7.9554    3.0346 C   0  0  0  0  0
    1.4491   -6.5383    3.4545 C   0  0  0  0  0
   -0.6066   -9.1525    1.6165 C   0  0  0  0  0
   -1.7047   -9.1819    0.7470 C   0  0  0  0  0
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    5.9710   -2.2482    7.8004 C   0  0  0  0  0
    6.0427   -3.4144    7.1063 F   0  0  0  0  0
    6.7954   -1.3658    7.1853 F   0  0  0  0  0
    6.5161   -2.4998    9.0203 F   0  0  0  0  0
    0.7955   -1.1412    9.9114 H   0  0  0  0  0
    1.7091    0.3658   10.1595 H   0  0  0  0  0
    2.1697   -1.1097   11.0253 H   0  0  0  0  0
    5.9635   -3.9548    3.4859 H   0  0  0  0  0
    4.7834   -2.9179    2.6451 H   0  0  0  0  0
    4.4347   -5.7998    3.5771 H   0  0  0  0  0
    2.3393   -3.8678    4.6763 H   0  0  0  0  0
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    1.1879   -5.1269    0.3655 H   0  0  0  0  0
   -0.0342   -5.1382    1.6376 H   0  0  0  0  0
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    0.6296   -8.4597    3.9277 H   0  0  0  0  0
    1.9029   -8.4990    2.6787 H   0  0  0  0  0
    0.6185   -6.0207    3.9492 H   0  0  0  0  0
    2.2680   -6.6206    4.1714 H   0  0  0  0  0
   -2.1351   -8.2707    0.3482 H   0  0  0  0  0
   -3.1361  -10.4349   -0.2706 H   0  0  0  0  0
   -0.5143  -12.5199    2.1097 H   0  0  0  0  0
    0.6393  -10.4820    2.8169 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
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 12 14  1  0  0  0
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 13 38  1  0  0  0
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 14 16  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2057501

>  <PubChem CID>
62705155

>  <Formula>
C18H20F3N5O3S2

>  <Molecular Weight>
475.505000

>  <IUPAC Name>
[1-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NC(=C(S1)S(=O)(=O)N2CC(C2)C(=O)N3CCN(CC3)C4=CC=NC=C4)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=C(S1)S(=O)(=O)N2CC(C2)C(=O)N3CCN(CC3)C4=CC=NC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H20F3N5O3S2/c1-12-23-15(18(19,20)21)17(30-12)31(28,29)26-10-13(11-26)16(27)25-8-6-24(7-9-25)14-2-4-22-5-3-14/h2-5,13H,6-11H2,1H3

>  <InChI Key>
AAEYDFXKGIXSDP-UHFFFAOYSA-N

