
 CHEMBL523945

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2626    0.9696   -0.5018 C   0  0  0  0  0
    2.6144    0.2575   -0.3830 C   0  0  0  0  0
    2.5949   -1.3022   -0.0200 C   0  0  0  0  0
    2.8260   -1.1950    1.4158 N   0  0  0  0  0
    3.3567    0.0341    1.6804 C   0  0  0  0  0
    3.3372    0.9495    0.7522 N   0  0  0  0  0
    3.9632    0.2398    2.9785 C   0  0  0  0  0
    4.2102   -0.8053    3.7886 N   0  0  0  0  0
    4.9096   -0.1410    5.1580 S   0  0  0  0  0
    4.9048    1.4793    4.7396 N   0  0  0  0  0
    4.3575    1.5070    3.5226 C   0  0  0  0  0
    1.2405   -1.9711   -0.3094 C   0  0  0  0  0
    0.7584   -2.0452   -1.6345 C   0  0  0  0  0
   -0.4532   -2.6784   -1.9240 C   0  0  0  0  0
   -1.1881   -3.2559   -0.8982 C   0  0  0  0  0
   -0.7379   -3.2105    0.4130 C   0  0  0  0  0
    0.4686   -2.5703    0.7076 C   0  0  0  0  0
   -2.3452   -3.8700   -1.1785 F   0  0  0  0  0
    3.7897   -2.0915   -0.5974 C   0  0  0  0  0
    3.7009   -3.4597   -0.8798 C   0  0  0  0  0
    4.7131   -4.2257   -1.3519 N   0  0  0  0  0
    5.8973   -3.6160   -1.5373 C   0  0  0  0  0
    6.1188   -2.2801   -1.2709 C   0  0  0  0  0
    5.0558   -1.5132   -0.7942 C   0  0  0  0  0
    6.9145   -4.3572   -1.9971 F   0  0  0  0  0
    0.7170    0.6586   -1.3965 H   0  0  0  0  0
    1.4118    2.0531   -0.5804 H   0  0  0  0  0
    0.6329    0.7944    0.3771 H   0  0  0  0  0
    3.1713    0.4341   -1.3109 H   0  0  0  0  0
    3.2591   -1.9750    1.9011 H   0  0  0  0  0
    4.2421    2.4672    3.0369 H   0  0  0  0  0
    1.3259   -1.6102   -2.4558 H   0  0  0  0  0
   -0.8246   -2.7288   -2.9430 H   0  0  0  0  0
   -1.3253   -3.6737    1.1996 H   0  0  0  0  0
    0.7946   -2.5507    1.7459 H   0  0  0  0  0
    2.7826   -4.0232   -0.7278 H   0  0  0  0  0
    7.1027   -1.8527   -1.4245 H   0  0  0  0  0
    5.2438   -0.4661   -0.5653 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
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 14 33  1  0  0  0
 15 16  1  0  0  0
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 17 35  1  0  0  0
 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL523945

>  <PubChem CID>
44139602

>  <Formula>
C17H13F2N5S

>  <Molecular Weight>
357.383000

>  <IUPAC Name>
3-[(4S,5S)-5-(4-fluorophenyl)-5-(6-fluoropyridin-3-yl)-4-methyl-1,4-dihydroimidazol-2-yl]-1,2,5-thiadiazole

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(NC(=N1)C2=NSN=C2)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)F

>  <Isomeric SMILES>
C[C@H]1[C@](NC(=N1)C2=NSN=C2)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C17H13F2N5S/c1-10-17(11-2-5-13(18)6-3-11,12-4-7-15(19)20-8-12)23-16(22-10)14-9-21-25-24-14/h2-10H,1H3,(H,22,23)/t10-,17-/m0/s1

>  <InChI Key>
AGUSBSWEUMEPIM-BTDLBPIBSA-N

