
 899748-38-0

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    5.9505   -6.1611    4.1640 N   0  0  0  0  0
    6.1279   -4.8502    3.6737 C   0  0  0  0  0
    6.2261   -3.8567    4.5955 N   0  0  0  0  0
    6.4105   -2.5997    4.1563 C   0  0  0  0  0
    6.5046   -2.2724    2.8207 C   0  0  0  0  0
    6.4033   -3.2906    1.8652 C   0  0  0  0  0
    6.1840   -4.6096    2.3056 C   0  0  0  0  0
    5.9606   -5.7610    1.4130 C   0  0  0  0  0
    5.6629   -5.5956    0.2332 O   0  0  0  0  0
    6.0526   -7.0224    1.9820 N   0  0  0  0  0
    5.9324   -7.2654    3.3401 C   0  0  0  0  0
    5.7889   -8.4095    3.7799 O   0  0  0  0  0
    5.9725   -8.1696    1.0966 C   0  0  0  0  0
    6.5733   -2.7281    0.1661 S   0  0  0  0  0
    8.0714   -3.6251   -0.3677 C   0  0  0  0  0
    9.2516   -3.3676    0.5577 C   0  0  0  0  0
    9.4352   -4.1322    1.5124 O   0  0  0  0  0
   10.1102   -2.2984    0.2996 N   0  0  0  0  0
   11.2547   -2.1150    1.1872 C   0  0  0  0  0
   11.0446   -0.9957    2.2071 C   0  0  0  0  0
   11.2033    0.3905    1.5853 C   0  0  0  0  0
    9.9884    0.9381    0.8377 C   0  0  0  0  0
    9.0917   -0.0528    0.0981 C   0  0  0  0  0
    9.8174   -1.1908   -0.6144 C   0  0  0  0  0
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    8.3108   -3.3652   -1.4008 H   0  0  0  0  0
    7.8897   -4.7034   -0.3818 H   0  0  0  0  0
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   11.8181   -1.1030    2.9779 H   0  0  0  0  0
   11.4511    1.1043    2.3815 H   0  0  0  0  0
   12.0694    0.3916    0.9114 H   0  0  0  0  0
    9.3572    1.4864    1.5495 H   0  0  0  0  0
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    9.1907   -1.5451   -1.4344 H   0  0  0  0  0
   10.7541   -0.8487   -1.0694 H   0  0  0  0  0
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M  END

>  <Chemical Name>
899748-38-0

>  <PubChem CID>
7424414

>  <Formula>
C17H22N4O3S

>  <Molecular Weight>
362.448000

>  <IUPAC Name>
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=NC=CC(=C2C(=O)N(C1=O)C)SCC(=O)N3CCCCCC3

>  <Isomeric SMILES>
CN1C2=NC=CC(=C2C(=O)N(C1=O)C)SCC(=O)N3CCCCCC3

>  <InChI Std. ID>
InChI=1S/C17H22N4O3S/c1-19-15-14(16(23)20(2)17(19)24)12(7-8-18-15)25-11-13(22)21-9-5-3-4-6-10-21/h7-8H,3-6,9-11H2,1-2H3

>  <InChI Key>
UXZWOYVWTCPMFK-UHFFFAOYSA-N

