
 CHEMBL566040

 61 65  0  0  0  0  0  0  0  0999 V2000
    2.6553    1.1296   -1.0912 C   0  0  0  0  0
    3.6150    0.3918   -0.2064 C   0  0  0  0  0
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    2.1067   -6.9961    0.6627 S   0  0  0  0  0
    0.9603   -8.2796    0.8723 C   0  0  0  0  0
    1.0093   -9.4349    0.2257 N   0  0  0  0  0
   -0.0799  -10.1119    0.6993 C   0  0  0  0  0
   -0.7263   -9.3540    1.6364 C   0  0  0  0  0
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   -1.9241   -9.6959    2.4206 C   0  0  0  0  0
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    8.3920   -7.6768   -0.9491 N   0  0  0  0  0
    8.7508   -8.8519   -0.1113 C   0  0  0  0  0
    9.9456   -9.6028   -0.7241 C   0  0  0  0  0
   11.0777   -8.7406   -0.9051 O   0  0  0  0  0
   10.7305   -7.6657   -1.7895 C   0  0  0  0  0
    9.5744   -6.8251   -1.2279 C   0  0  0  0  0
    2.0876    0.4326   -1.7163 H   0  0  0  0  0
    3.1970    1.8156   -1.7491 H   0  0  0  0  0
    1.9435    1.6978   -0.4840 H   0  0  0  0  0
    5.9851   -1.5955    2.0461 H   0  0  0  0  0
    5.9426    0.8914    2.1987 H   0  0  0  0  0
    4.3895    2.1721    0.7354 H   0  0  0  0  0
    3.7406   -3.4539   -0.3675 H   0  0  0  0  0
    4.1504   -3.5675    1.3630 H   0  0  0  0  0
    6.1233   -3.2273   -0.8256 H   0  0  0  0  0
    7.9297   -4.9884   -0.5748 H   0  0  0  0  0
    5.9979   -8.8396   -0.5740 H   0  0  0  0  0
    3.7617   -8.7195    0.8814 H   0  0  0  0  0
    3.3303   -8.4408   -0.8232 H   0  0  0  0  0
   -1.8114   -9.4015    3.4684 H   0  0  0  0  0
   -2.7925   -9.1695    2.0102 H   0  0  0  0  0
   -1.4392  -11.7347    2.9874 H   0  0  0  0  0
   -3.1515  -11.4711    2.6633 H   0  0  0  0  0
   -2.6689  -11.2898    0.2195 H   0  0  0  0  0
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    0.1977  -12.2015    0.7587 H   0  0  0  0  0
    7.9267   -9.5658   -0.0197 H   0  0  0  0  0
    9.0183   -8.5027    0.8943 H   0  0  0  0  0
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    9.6768  -10.0457   -1.6907 H   0  0  0  0  0
   11.6183   -7.0370   -1.9115 H   0  0  0  0  0
   10.4762   -8.0782   -2.7729 H   0  0  0  0  0
    9.9025   -6.3438   -0.2977 H   0  0  0  0  0
    9.3319   -6.0533   -1.9672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 11 42  1  0  0  0
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 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL566040

>  <PubChem CID>
45487434

>  <Formula>
C24H29N5O2S

>  <Molecular Weight>
451.589000

>  <IUPAC Name>
N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC4=C(O3)CCCC4)N5CCOCC5

>  <Isomeric SMILES>
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC4=C(O3)CCCC4)N5CCOCC5

>  <InChI Std. ID>
InChI=1S/C24H29N5O2S/c1-17-5-4-6-18(26-17)15-25-23-14-20(29-9-11-30-12-10-29)13-19(27-23)16-32-24-28-21-7-2-3-8-22(21)31-24/h4-6,13-14H,2-3,7-12,15-16H2,1H3,(H,25,27)

>  <InChI Key>
BPJLIMPTBHRRCY-UHFFFAOYSA-N

