
 CHEMBL585711

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.0268    0.9637   -1.7384 C   0  0  0  0  0
    3.6255    0.1394   -0.5515 C   0  0  0  0  0
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    5.3229   -5.1356   -0.0529 C   0  0  0  0  0
    6.6340   -5.5267   -0.3170 C   0  0  0  0  0
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    4.6060   -7.3366   -0.1888 C   0  0  0  0  0
    4.3231   -6.0317    0.0367 N   0  0  0  0  0
    3.4704   -8.3171   -0.0478 C   0  0  0  0  0
    2.5490   -8.5181   -1.5997 S   0  0  0  0  0
    1.3109   -9.6237   -1.0525 C   0  0  0  0  0
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    0.3783  -11.2155    0.1777 C   0  0  0  0  0
   -0.6675  -10.9702   -0.6996 C   0  0  0  0  0
   -0.2119   -9.7525   -1.8193 S   0  0  0  0  0
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    0.4058  -12.2273    1.2739 C   0  0  0  0  0
    0.6652  -13.4688    0.7774 F   0  0  0  0  0
    8.2227   -7.3348   -0.8616 N   0  0  0  0  0
    8.4150   -7.8337   -2.2436 C   0  0  0  0  0
    8.9198   -6.7041   -3.1554 C   0  0  0  0  0
   10.1503   -6.1505   -2.6568 O   0  0  0  0  0
    9.9505   -5.5874   -1.3503 C   0  0  0  0  0
    9.4108   -6.6225   -0.3488 C   0  0  0  0  0
    4.1048    0.3390   -2.6345 H   0  0  0  0  0
    4.9977    1.4328   -1.5549 H   0  0  0  0  0
    3.2838    1.7424   -1.9372 H   0  0  0  0  0
    2.7005   -2.0348    2.4595 H   0  0  0  0  0
    2.3956    0.4278    2.5882 H   0  0  0  0  0
    3.0008    1.8341    0.6307 H   0  0  0  0  0
    3.0821   -3.7925   -0.5602 H   0  0  0  0  0
    3.2289   -3.9587    1.2053 H   0  0  0  0  0
    5.4658   -3.2061   -0.5609 H   0  0  0  0  0
    7.3990   -4.7622   -0.3271 H   0  0  0  0  0
    6.0709   -8.8328   -0.6834 H   0  0  0  0  0
    2.7883   -7.9537    0.7294 H   0  0  0  0  0
    3.8609   -9.2839    0.2886 H   0  0  0  0  0
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   -2.4819  -11.6174    0.2136 H   0  0  0  0  0
   -1.9105  -12.6493   -1.1116 H   0  0  0  0  0
   -0.5552  -12.2727    1.7932 H   0  0  0  0  0
    1.1809  -11.9891    2.0080 H   0  0  0  0  0
    7.5048   -8.2787   -2.6610 H   0  0  0  0  0
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    9.1187   -7.0960   -4.1571 H   0  0  0  0  0
    8.1781   -5.9023   -3.2502 H   0  0  0  0  0
   10.9185   -5.2144   -1.0014 H   0  0  0  0  0
    9.2870   -4.7229   -1.4442 H   0  0  0  0  0
   10.1888   -7.3797   -0.1893 H   0  0  0  0  0
    9.2198   -6.1659    0.6289 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL585711

>  <PubChem CID>
45487447

>  <Formula>
C22H26FN5OS2

>  <Molecular Weight>
459.602000

>  <IUPAC Name>
6-[[4-(fluoromethyl)-5-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)CF)N4CCOCC4

>  <Isomeric SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)CF)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C22H26FN5OS2/c1-15-4-3-5-17(25-15)13-24-21-11-19(28-6-8-29-9-7-28)10-18(26-21)14-30-22-27-20(12-23)16(2)31-22/h3-5,10-11H,6-9,12-14H2,1-2H3,(H,24,26)

>  <InChI Key>
BHHGCAUKPABREW-UHFFFAOYSA-N

