
 SCHEMBL1279537

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.2893    1.8511   -4.2560 C   0  0  0  0  0
    6.7268    2.2284   -4.5794 C   0  0  0  0  0
    7.0024    3.6317   -4.2725 N   0  0  0  0  0
    6.7908    4.5704   -5.3675 C   0  0  0  0  0
    7.3772    4.1384   -3.0303 C   0  0  0  0  0
    7.5361    5.3541   -2.8703 O   0  0  0  0  0
    7.6383    3.1751   -1.8695 C   0  0  0  0  0
    6.5201    3.4723   -0.4609 S   0  0  0  0  0
    6.9810    5.1514   -0.0661 C   0  0  0  0  0
    8.2967    5.2740    0.2333 N   0  0  0  0  0
    8.7573    6.5044    0.4811 C   0  0  0  0  0
    7.9982    7.6076    0.4663 N   0  0  0  0  0
    6.6820    7.4558    0.1990 C   0  0  0  0  0
    6.1090    6.2302   -0.0578 C   0  0  0  0  0
    4.6616    6.1713   -0.3044 C   0  0  0  0  0
    4.1148    5.1453   -0.6959 O   0  0  0  0  0
    3.9447    7.3404   -0.0724 N   0  0  0  0  0
    4.5199    8.5959    0.0415 C   0  0  0  0  0
    3.8406    9.6242    0.0152 O   0  0  0  0  0
    5.8919    8.6269    0.1783 N   0  0  0  0  0
    6.5794    9.9038    0.3088 C   0  0  0  0  0
    2.4997    7.2707   -0.1944 C   0  0  0  0  0
   10.2128    6.6674    0.7830 C   0  0  0  0  0
    5.1071    0.8019   -4.5036 H   0  0  0  0  0
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    5.0674    1.9982   -3.1957 H   0  0  0  0  0
    6.9234    2.0627   -5.6456 H   0  0  0  0  0
    7.4208    1.5798   -4.0411 H   0  0  0  0  0
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    7.5721    4.4037   -6.1165 H   0  0  0  0  0
    6.8335    5.6138   -5.0452 H   0  0  0  0  0
    8.6836    3.2872   -1.5620 H   0  0  0  0  0
    7.5070    2.1309   -2.1431 H   0  0  0  0  0
    7.3334    9.9939   -0.4799 H   0  0  0  0  0
    7.0541    9.9624    1.2931 H   0  0  0  0  0
    5.8904   10.7484    0.2112 H   0  0  0  0  0
    2.0178    8.0679    0.3810 H   0  0  0  0  0
    2.1274    6.3071    0.1690 H   0  0  0  0  0
    2.2338    7.3802   -1.2505 H   0  0  0  0  0
   10.7048    5.6953    0.8844 H   0  0  0  0  0
   10.3414    7.2185    1.7196 H   0  0  0  0  0
   10.6997    7.2223   -0.0244 H   0  0  0  0  0
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  1 26  1  0  0  0
  2  3  1  0  0  0
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  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
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  7 33  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279537

>  <PubChem CID>
25206978

>  <Formula>
C14H19N5O3S

>  <Molecular Weight>
337.398000

>  <IUPAC Name>
N-ethyl-N-methyl-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(C)C(=O)CSC1=NC(=NC2=C1C(=O)N(C(=O)N2C)C)C

>  <Isomeric SMILES>
CCN(C)C(=O)CSC1=NC(=NC2=C1C(=O)N(C(=O)N2C)C)C

>  <InChI Std. ID>
InChI=1S/C14H19N5O3S/c1-6-17(3)9(20)7-23-12-10-11(15-8(2)16-12)18(4)14(22)19(5)13(10)21/h6-7H2,1-5H3

>  <InChI Key>
CMGODAOYPWGYSG-UHFFFAOYSA-N

