
 MLS001124504

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   10.2320   -1.9564   -0.9354 C   0  0  0  0  0
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   10.1215    0.1087   -4.0375 C   0  0  0  0  0
   11.4948   -0.0346   -4.0688 C   0  0  0  0  0
   12.0821   -0.9655   -2.7552 S   0  0  0  0  0
    8.2202   -0.6623   -2.4925 N   0  0  0  0  0
    7.9086   -1.4040   -1.3645 C   0  0  0  0  0
    6.6094   -1.3800   -1.1718 N   0  0  0  0  0
    6.0523   -0.6023   -2.1558 N   0  0  0  0  0
    7.0182   -0.1574   -2.9402 C   0  0  0  0  0
    6.8064    0.7774   -4.0820 C   0  0  0  0  0
    7.0573    2.2307   -3.6574 C   0  0  0  0  0
    6.7293    3.2629   -4.7408 C   0  0  0  0  0
    7.7465    3.2838   -5.8634 C   0  0  0  0  0
    8.4872    2.3381   -6.1116 O   0  0  0  0  0
    7.7495    4.4362   -6.6105 N   0  0  0  0  0
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    8.6346    5.9359   -8.3300 C   0  0  0  0  0
    9.5121    6.9242   -7.8602 C   0  0  0  0  0
    9.5579    8.1864   -8.4575 C   0  0  0  0  0
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    7.7807    7.5189   -9.9546 C   0  0  0  0  0
    7.7558    6.2510   -9.3730 C   0  0  0  0  0
   10.4780    9.0474   -7.9250 O   0  0  0  0  0
   10.9402   10.0738   -8.7966 C   0  0  0  0  0
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    9.3234   -3.2927    1.0702 H   0  0  0  0  0
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   10.1666   10.8300   -8.9614 H   0  0  0  0  0
   11.2953    9.6590   -9.7465 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001124504

>  <PubChem CID>
7184635

>  <Formula>
C20H21N5O3S

>  <Molecular Weight>
411.480000

>  <IUPAC Name>


>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=O)C2=C(C=CS2)N3C1=NN=C3CCCC(=O)NCC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CN1C(=O)C2=C(C=CS2)N3C1=NN=C3CCCC(=O)NCC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C20H21N5O3S/c1-24-19(27)18-15(9-10-29-18)25-16(22-23-20(24)25)7-4-8-17(26)21-12-13-5-3-6-14(11-13)28-2/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,21,26)

>  <InChI Key>
ANONTZHMMVITKZ-UHFFFAOYSA-N

