
 AC1NSIFU

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.9607    1.1388    2.8185 C   0  0  0  0  0
    2.0416    1.0998    1.3007 C   0  0  0  0  0
    2.5709    2.3971    0.7574 C   0  0  0  0  0
    1.6889    3.3710    0.4948 N   0  0  0  0  0
    2.1791    4.5579    0.0759 C   0  0  0  0  0
    3.5251    4.7875   -0.0994 C   0  0  0  0  0
    4.3619    3.7193    0.1822 C   0  0  0  0  0
    3.8939    2.5339    0.6375 N   0  0  0  0  0
    6.1436    3.7634    0.0903 S   0  0  0  0  0
    6.4161    2.3877   -1.0706 C   0  0  0  0  0
    5.7291    2.6291   -2.4092 C   0  0  0  0  0
    4.5852    2.2004   -2.5968 O   0  0  0  0  0
    6.4331    3.3046   -3.4160 N   0  0  0  0  0
    7.4541    4.3053   -3.0889 C   0  0  0  0  0
    8.3518    4.6624   -4.2720 C   0  0  0  0  0
    7.5609    5.0044   -5.5382 C   0  0  0  0  0
    6.6007    3.8522   -5.8451 C   0  0  0  0  0
    5.6970    3.5164   -4.6629 C   0  0  0  0  0
    6.8315    6.3445   -5.4207 C   0  0  0  0  0
    3.9496    6.1157   -0.5601 C   0  0  0  0  0
    5.0777    6.3067   -1.0038 O   0  0  0  0  0
    2.9941    7.1216   -0.4966 N   0  0  0  0  0
    1.6278    6.8853   -0.4460 C   0  0  0  0  0
    0.8092    7.7843   -0.6441 O   0  0  0  0  0
    1.2453    5.5872   -0.1767 N   0  0  0  0  0
   -0.1684    5.2486   -0.0983 C   0  0  0  0  0
    3.4171    8.4807   -0.7845 C   0  0  0  0  0
    1.5634    0.1942    3.2026 H   0  0  0  0  0
    1.3057    1.9476    3.1605 H   0  0  0  0  0
    2.9487    1.2985    3.2639 H   0  0  0  0  0
    1.0483    0.9061    0.8806 H   0  0  0  0  0
    2.6934    0.2778    0.9833 H   0  0  0  0  0
    6.0263    1.4561   -0.6452 H   0  0  0  0  0
    7.4875    2.2235   -1.2136 H   0  0  0  0  0
    8.0903    3.9489   -2.2756 H   0  0  0  0  0
    6.9324    5.1959   -2.7228 H   0  0  0  0  0
    9.0115    5.4936   -3.9969 H   0  0  0  0  0
    9.0022    3.8047   -4.4889 H   0  0  0  0  0
    8.2694    5.0926   -6.3718 H   0  0  0  0  0
    5.9900    4.0851   -6.7250 H   0  0  0  0  0
    7.1924    2.9629   -6.1003 H   0  0  0  0  0
    4.9669    4.3149   -4.4870 H   0  0  0  0  0
    5.1271    2.6114   -4.9061 H   0  0  0  0  0
    6.1006    6.3558   -4.6067 H   0  0  0  0  0
    6.2979    6.5731   -6.3495 H   0  0  0  0  0
    7.5446    7.1552   -5.2377 H   0  0  0  0  0
   -0.8039    6.0917   -0.3826 H   0  0  0  0  0
   -0.4175    4.9632    0.9285 H   0  0  0  0  0
   -0.3836    4.4206   -0.7821 H   0  0  0  0  0
    4.4761    8.6254   -0.5513 H   0  0  0  0  0
    2.8291    9.1889   -0.1916 H   0  0  0  0  0
    3.2494    8.6837   -1.8466 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
AC1NSIFU

>  <PubChem CID>
5310181

>  <Formula>
C18H25N5O3S

>  <Molecular Weight>
391.490000

>  <IUPAC Name>
7-ethyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC2=C(C(=N1)SCC(=O)N3CCC(CC3)C)C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(C(=N1)SCC(=O)N3CCC(CC3)C)C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C18H25N5O3S/c1-5-12-19-15-14(17(25)22(4)18(26)21(15)3)16(20-12)27-10-13(24)23-8-6-11(2)7-9-23/h11H,5-10H2,1-4H3

>  <InChI Key>
IKSHHOBCJKJKOG-UHFFFAOYSA-N

