
 SCHEMBL1279302

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.4028    4.5281   -2.4598 C   0  0  0  0  0
    4.1986    3.0671   -2.4178 C   0  0  0  0  0
    3.7582    2.1876   -1.4502 C   0  0  0  0  0
    3.7996    0.9250   -2.1058 C   0  0  0  0  0
    4.2429    1.0407   -3.3625 N   0  0  0  0  0
    4.4886    2.3845   -3.5549 O   0  0  0  0  0
    3.4316   -0.4095   -1.5763 C   0  0  0  0  0
    3.3418    2.4982   -0.0589 C   0  0  0  0  0
    1.9188    2.8089   -0.0016 N   0  0  0  0  0
    0.9000    1.9265    0.2232 C   0  0  0  0  0
   -0.2896    2.6270    0.1378 C   0  0  0  0  0
    0.1612    3.9617   -0.0792 C   0  0  0  0  0
    1.4923    4.0747   -0.1408 N   0  0  0  0  0
   -1.6088    2.1115    0.2551 N   0  0  0  0  0
   -1.7970    0.7448    0.4283 C   0  0  0  0  0
   -0.9344   -0.1347    0.4283 O   0  0  0  0  0
   -3.0822    0.3248    0.5830 N   0  0  0  0  0
   -4.1830    1.0852    0.3950 C   0  0  0  0  0
   -5.2873    0.5516    0.3248 O   0  0  0  0  0
   -3.9627    2.4304    0.2591 N   0  0  0  0  0
   -2.6942    2.9886    0.1342 C   0  0  0  0  0
   -2.5892    4.1960   -0.0988 O   0  0  0  0  0
   -5.1281    3.2979    0.0789 C   0  0  0  0  0
   -5.5068    3.4380   -1.3998 C   0  0  0  0  0
   -6.7141    4.3211   -1.5833 C   0  0  0  0  0
   -6.5643    5.7078   -1.7171 C   0  0  0  0  0
   -7.6841    6.5271   -1.8664 C   0  0  0  0  0
   -8.9612    5.9693   -1.8787 C   0  0  0  0  0
   -9.1202    4.5913   -1.7400 C   0  0  0  0  0
   -8.0022    3.7700   -1.5901 C   0  0  0  0  0
    4.7394    4.8561   -3.4483 H   0  0  0  0  0
    5.1596    4.8276   -1.7281 H   0  0  0  0  0
    3.4719    5.0541   -2.2287 H   0  0  0  0  0
    3.5564   -1.1928   -2.3316 H   0  0  0  0  0
    2.3856   -0.4211   -1.2562 H   0  0  0  0  0
    4.0600   -0.6657   -0.7175 H   0  0  0  0  0
    3.8861    3.3599    0.3434 H   0  0  0  0  0
    3.5215    1.6505    0.6116 H   0  0  0  0  0
    1.1207    0.8833    0.3961 H   0  0  0  0  0
   -0.4153    4.8702   -0.1960 H   0  0  0  0  0
   -3.2235   -0.6727    0.6462 H   0  0  0  0  0
   -4.9149    4.2831    0.5120 H   0  0  0  0  0
   -5.9726    2.8866    0.6461 H   0  0  0  0  0
   -5.7048    2.4511   -1.8375 H   0  0  0  0  0
   -4.6655    3.8466   -1.9740 H   0  0  0  0  0
   -5.5738    6.1586   -1.7073 H   0  0  0  0  0
   -7.5597    7.6016   -1.9734 H   0  0  0  0  0
   -9.8323    6.6079   -1.9962 H   0  0  0  0  0
  -10.1162    4.1562   -1.7485 H   0  0  0  0  0
   -8.1431    2.6964   -1.4800 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
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 26 27  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279302

>  <PubChem CID>
57422422

>  <Formula>
C20H20N6O4

>  <Molecular Weight>
408.418000

>  <IUPAC Name>
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(2-phenylethyl)-1,3,5-triazinane-2,4,6-trione

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)NC(=O)N(C3=O)CCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)NC(=O)N(C3=O)CCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H20N6O4/c1-13-17(14(2)30-23-13)12-24-11-16(10-21-24)26-19(28)22-18(27)25(20(26)29)9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,27,28)

>  <InChI Key>
HHNBWUXXSNQVLG-UHFFFAOYSA-N

