
 AC1LQXGA

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.7110   -0.3467   -0.8044 C   0  0  0  0  0
    2.1573   -0.3515   -1.3060 C   0  0  0  0  0
    2.2101   -0.7847   -2.7743 C   0  0  0  0  0
    2.8152    0.9892   -1.0261 C   0  0  0  0  0
    3.4424    1.1958    0.2069 C   0  0  0  0  0
    4.0311    2.4277    0.5227 C   0  0  0  0  0
    4.0181    3.5053   -0.3783 C   0  0  0  0  0
    3.3882    3.2859   -1.6131 C   0  0  0  0  0
    2.7908    2.0549   -1.9296 C   0  0  0  0  0
    4.6101    4.7861   -0.0299 N   0  0  0  0  0
    4.1116    5.9611   -0.6062 C   0  0  0  0  0
    3.0698    6.0428   -1.2598 O   0  0  0  0  0
    4.8989    7.2087   -0.3411 C   0  0  0  0  0
    4.5640    8.3075   -1.0505 C   0  0  0  0  0
    5.1097    9.6488   -0.9546 C   0  0  0  0  0
    4.6900   10.6617   -1.7301 C   0  0  0  0  0
    5.2347   11.9696   -1.5896 C   0  0  0  0  0
    4.9249   13.1198   -2.3081 C   0  0  0  0  0
    5.7208   14.1779   -1.8074 C   0  0  0  0  0
    6.4808   13.6308   -0.8068 C   0  0  0  0  0
    6.1999   12.3139   -0.6670 O   0  0  0  0  0
    5.9553    7.1722    0.6874 C   0  0  0  0  0
    6.7954    8.0415    0.8751 O   0  0  0  0  0
    5.9753    6.0301    1.4213 N   0  0  0  0  0
    5.6491    4.8144    0.8980 C   0  0  0  0  0
    6.3495    3.8598    1.2367 O   0  0  0  0  0
    0.6639   -0.1145    0.2654 H   0  0  0  0  0
    0.2459   -1.3272   -0.9519 H   0  0  0  0  0
    0.1057    0.3982   -1.3327 H   0  0  0  0  0
    2.7081   -1.1166   -0.7414 H   0  0  0  0  0
    1.5874   -0.1495   -3.4131 H   0  0  0  0  0
    1.8439   -1.8117   -2.8817 H   0  0  0  0  0
    3.2354   -0.7534   -3.1581 H   0  0  0  0  0
    3.4711    0.3987    0.9477 H   0  0  0  0  0
    4.4689    2.5186    1.5139 H   0  0  0  0  0
    3.3554    4.0561   -2.3797 H   0  0  0  0  0
    2.3040    1.9556   -2.8969 H   0  0  0  0  0
    3.7656    8.2157   -1.7900 H   0  0  0  0  0
    5.8809    9.8448   -0.2124 H   0  0  0  0  0
    3.9203   10.5126   -2.4816 H   0  0  0  0  0
    4.1991   13.1809   -3.1074 H   0  0  0  0  0
    5.7372   15.2076   -2.1346 H   0  0  0  0  0
    7.2297   14.0220   -0.1326 H   0  0  0  0  0
    6.7711    5.9831    2.0451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
M  END

>  <Chemical Name>
AC1LQXGA

>  <PubChem CID>
1358680

>  <Formula>
C20H18N2O4

>  <Molecular Weight>
350.374000

>  <IUPAC Name>
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O

>  <InChI Std. ID>
InChI=1S/C20H18N2O4/c1-13(2)14-8-10-15(11-9-14)22-19(24)17(18(23)21-20(22)25)7-3-5-16-6-4-12-26-16/h3-13H,1-2H3,(H,21,23,25)

>  <InChI Key>
CJOKZQXLSSIEPY-UHFFFAOYSA-N

