
 CHEMBL386408

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    3.0076    1.1591   -0.6212 C   0  0  0  0  0
    2.4345    0.0000    0.0000 N   0  0  0  0  0
      -nan      -nan      -nan C   0  0  0  0  0
    3.1327   -1.2094    0.0000 C   0  0  0  0  0
    4.5342   -1.2225    0.0000 C   0  0  0  0  0
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    9.0947   -0.8599    0.0000 O   0  0  0  0  0
    8.0213    1.1080    0.0000 N   0  0  0  0  0
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    5.6271    1.1683    0.0000 N   0  0  0  0  0
    9.1925    1.7774    0.0010 N   0  0  0  0  0
    9.7824    2.1845   -1.2659 C   0  0  0  0  0
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   11.1804    1.3088    1.3965 C   0  0  0  0  0
   10.0211    2.2516    1.2128 C   0  0  0  0  0
    6.5439   -2.2730    0.0000 S   0  0  0  0  0
    5.2282   -2.5189    0.0000 C   0  0  0  0  0
    4.4510   -3.6708    0.0000 N   0  0  0  0  0
    3.1160   -3.5769    0.0000 C   0  0  0  0  0
    2.4660   -2.3895    0.0000 C   0  0  0  0  0
    1.2341    0.0774    0.5779 O   0  0  0  0  0
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   10.9188    0.3385    1.0290 H   0  0  0  0  0
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    9.4147    2.2743    2.0941 H   0  0  0  0  0
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    2.5591   -4.4457    0.0000 H   0  0  0  0  0
    1.4340   -2.3826    0.0000 H   0  0  0  0  0
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  1 26  1  0  0  0
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M  CHG  2   2   1  25  -1
M  END

>  <Chemical Name>
CHEMBL386408

>  <PubChem CID>
11537767

>  <Formula>
C17H21N5O2S

>  <Molecular Weight>
359.448000

>  <IUPAC Name>
3-(azepan-1-yl)-N,N-dimethyl-4-oxopyrido[1,2]thieno[3,4-d]pyrimidin-9-amine oxide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C[N+](C)(C1=C2C3=C(C(=O)N(C=N3)N4CCCCCC4)SC2=NC=C1)[O-]

>  <Isomeric SMILES>
C[N+](C)(C1=C2C3=C(C(=O)N(C=N3)N4CCCCCC4)SC2=NC=C1)[O-]

>  <InChI Std. ID>
InChI=1S/C17H21N5O2S/c1-22(2,24)12-7-8-18-16-13(12)14-15(25-16)17(23)21(11-19-14)20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10H2,1-2H3

>  <InChI Key>
AKXCOQICNDOOTF-UHFFFAOYSA-N

