
 CHEMBL549699

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    6.1491   -5.5891   -0.2635 C   0  0  0  0  0
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    8.0430   -6.8879    0.0128 C   0  0  0  0  0
    7.2752   -8.0520   -0.0457 C   0  0  0  0  0
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    5.3375   -6.7235   -0.3498 C   0  0  0  0  0
    5.1190   -9.1823   -0.2991 N   0  0  0  0  0
    5.6766  -10.2765   -1.1384 C   0  0  0  0  0
    4.8724  -11.5732   -0.9474 C   0  0  0  0  0
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    1.8359    0.7047    1.1675 C   0  0  0  0  0
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    4.2193    1.6015   -0.8938 H   0  0  0  0  0
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    6.3455   -3.4591   -0.3732 H   0  0  0  0  0
    4.9978   -4.1272   -1.3091 H   0  0  0  0  0
    7.7820   -9.0010    0.0839 H   0  0  0  0  0
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    1.1772   -1.5617    2.4656 H   0  0  0  0  0
    2.7242   -1.8754    3.3144 H   0  0  0  0  0
    2.0504    1.6621    0.6824 H   0  0  0  0  0
    1.9438    0.8515    2.2470 H   0  0  0  0  0
    0.7955    0.4427    0.9518 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL549699

>  <PubChem CID>
44229544

>  <Formula>
C18H24N6OS

>  <Molecular Weight>
372.491000

>  <IUPAC Name>
2-[[4-morpholin-4-yl-6-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]pyridin-2-yl]amino]acetonitrile

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N(C(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C)C

>  <Isomeric SMILES>
CC1=C(N(C(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C)C

>  <InChI Std. ID>
InChI=1S/C18H24N6OS/c1-13-14(2)23(3)18(21-13)26-12-15-10-16(24-6-8-25-9-7-24)11-17(22-15)20-5-4-19/h10-11H,5-9,12H2,1-3H3,(H,20,22)

>  <InChI Key>
BVDPSUAZHYUEMT-UHFFFAOYSA-N

