
 MCULE-9576593599

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.1089    1.5157    2.3185 C   0  0  0  0  0
    2.6320    1.6051    2.1805 C   0  0  0  0  0
    3.2899    0.7297    3.2484 C   0  0  0  0  0
    3.0371    1.2138    0.7428 C   0  0  0  0  0
    4.4817    1.3203    0.4642 N   0  0  0  0  0
    5.0184    2.5158   -0.0169 C   0  0  0  0  0
    6.3322    2.5747   -0.3498 C   0  0  0  0  0
    7.1749    1.3696   -0.1600 C   0  0  0  0  0
    8.3847    1.4194   -0.3763 O   0  0  0  0  0
    6.5517    0.2171    0.2530 N   0  0  0  0  0
    5.2182    0.1455    0.6007 C   0  0  0  0  0
    4.7216   -0.9060    1.0105 O   0  0  0  0  0
    7.3439   -0.9904    0.4098 C   0  0  0  0  0
    6.9279    3.8561   -0.8847 C   0  0  0  0  0
    6.1950    4.7409   -1.3446 O   0  0  0  0  0
    8.4463    4.0586   -0.8341 C   0  0  0  0  0
    8.8372    5.3685   -1.2595 O   0  0  0  0  0
    8.5475    6.3618   -0.3841 C   0  0  0  0  0
    8.0878    6.2306    0.7375 O   0  0  0  0  0
    8.8855    7.6383   -1.0463 C   0  0  0  0  0
    8.6575    8.8096   -0.4365 C   0  0  0  0  0
    8.9303   10.1138   -1.0616 C   0  0  0  0  0
    8.1050   11.2010   -0.7457 C   0  0  0  0  0
    8.3336   12.4582   -1.3118 C   0  0  0  0  0
    9.3966   12.6449   -2.1924 C   0  0  0  0  0
   10.2360   11.5775   -2.5013 C   0  0  0  0  0
   10.0084   10.3206   -1.9341 C   0  0  0  0  0
    4.1658    3.6042   -0.1641 N   0  0  0  0  0
    0.6136    2.1931    1.6151 H   0  0  0  0  0
    0.7892    1.7909    3.3291 H   0  0  0  0  0
    0.7523    0.4991    2.1176 H   0  0  0  0  0
    2.9292    2.6424    2.3732 H   0  0  0  0  0
    3.0615   -0.3298    3.0921 H   0  0  0  0  0
    2.9335    1.0031    4.2476 H   0  0  0  0  0
    4.3770    0.8545    3.2486 H   0  0  0  0  0
    2.4855    1.8232    0.0156 H   0  0  0  0  0
    2.7079    0.1856    0.5440 H   0  0  0  0  0
    6.7830   -1.8596    0.0516 H   0  0  0  0  0
    7.5565   -1.1257    1.4751 H   0  0  0  0  0
    8.2880   -0.9358   -0.1388 H   0  0  0  0  0
    8.9128    3.3767   -1.5499 H   0  0  0  0  0
    8.8322    3.8637    0.1723 H   0  0  0  0  0
    9.2867    7.5696   -2.0484 H   0  0  0  0  0
    8.2146    8.8356    0.5577 H   0  0  0  0  0
    7.2664   11.0769   -0.0639 H   0  0  0  0  0
    7.6798   13.2908   -1.0652 H   0  0  0  0  0
    9.5734   13.6221   -2.6341 H   0  0  0  0  0
   11.0714   11.7220   -3.1816 H   0  0  0  0  0
   10.6908    9.5111   -2.1801 H   0  0  0  0  0
    3.6799    3.8383    0.6961 H   0  0  0  0  0
    4.6408    4.4389   -0.5350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
MCULE-9576593599

>  <PubChem CID>
72092532

>  <Formula>
C20H23N3O5

>  <Molecular Weight>
385.420000

>  <IUPAC Name>
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-phenylprop-2-enoate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C=CC2=CC=CC=C2)N

>  <Isomeric SMILES>
CC(C)CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C=CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C20H23N3O5/c1-13(2)11-23-18(21)17(19(26)22(3)20(23)27)15(24)12-28-16(25)10-9-14-7-5-4-6-8-14/h4-10,13H,11-12,21H2,1-3H3

>  <InChI Key>
IPUPBUPXRBNEAZ-UHFFFAOYSA-N

