
 MLS000712878

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.4380   -0.3645   -1.2605 C   0  0  0  0  0
    3.8529   -0.0442   -0.7864 C   0  0  0  0  0
    4.1162    1.4706   -0.6406 C   0  0  0  0  0
    4.0186    2.0318   -1.9604 O   0  0  0  0  0
    3.6513    3.3578   -1.9941 C   0  0  0  0  0
    3.1430    3.9867   -0.9265 C   0  0  0  0  0
    2.9243    3.3026    0.3226 C   0  0  0  0  0
    2.4429    3.9435    1.4017 C   0  0  0  0  0
    2.1738    3.3119    2.6815 C   0  0  0  0  0
    1.7191    3.8788    3.8189 C   0  0  0  0  0
    1.3997    5.3221    3.9876 C   0  0  0  0  0
    1.5009    6.1691    3.1073 O   0  0  0  0  0
    0.9691    5.6850    5.2334 N   0  0  0  0  0
    0.8016    4.8733    6.3097 C   0  0  0  0  0
    0.4162    5.3081    7.3899 O   0  0  0  0  0
    1.0844    3.5570    6.1293 N   0  0  0  0  0
    1.5384    2.9676    4.9842 C   0  0  0  0  0
    1.7757    1.7643    4.9543 O   0  0  0  0  0
    3.1902    1.9529    0.3482 O   0  0  0  0  0
    3.8473    4.0219   -3.3003 C   0  0  0  0  0
    3.6848    3.2953   -4.4898 C   0  0  0  0  0
    3.8753    3.9017   -5.7349 C   0  0  0  0  0
    4.2368    5.2444   -5.8093 C   0  0  0  0  0
    4.4151    5.9789   -4.6402 C   0  0  0  0  0
    4.2275    5.3707   -3.3954 C   0  0  0  0  0
    5.5516    1.6659   -0.1275 C   0  0  0  0  0
    2.3126   -1.4479   -1.3567 H   0  0  0  0  0
    2.2323    0.0855   -2.2365 H   0  0  0  0  0
    1.6885   -0.0041   -0.5490 H   0  0  0  0  0
    4.5581   -0.4782   -1.5061 H   0  0  0  0  0
    4.0059   -0.5442    0.1781 H   0  0  0  0  0
    2.8443    5.0291   -0.9839 H   0  0  0  0  0
    2.2390    5.0065    1.3105 H   0  0  0  0  0
    2.3745    2.2379    2.6883 H   0  0  0  0  0
    0.7545    6.6629    5.3674 H   0  0  0  0  0
    0.9611    2.9540    6.9300 H   0  0  0  0  0
    3.4011    2.2454   -4.4543 H   0  0  0  0  0
    3.7414    3.3227   -6.6448 H   0  0  0  0  0
    4.3846    5.7162   -6.7770 H   0  0  0  0  0
    4.7059    7.0249   -4.6939 H   0  0  0  0  0
    4.3962    5.9654   -2.5010 H   0  0  0  0  0
    5.7892    2.7293   -0.0129 H   0  0  0  0  0
    6.2829    1.2517   -0.8301 H   0  0  0  0  0
    5.6893    1.2006    0.8543 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3 19  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7 19  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
MLS000712878

>  <PubChem CID>
5760788

>  <Formula>
C19H18N2O5

>  <Molecular Weight>
354.362000

>  <IUPAC Name>
5-[(2Z)-2-(2-ethyl-2-methyl-6-phenyl-1,3-dioxin-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1(OC(=CC(=CC=C2C(=O)NC(=O)NC2=O)O1)C3=CC=CC=C3)C

>  <Isomeric SMILES>
CCC1(OC(=C/C(=C/C=C2C(=O)NC(=O)NC2=O)/O1)C3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C19H18N2O5/c1-3-19(2)25-13(11-15(26-19)12-7-5-4-6-8-12)9-10-14-16(22)20-18(24)21-17(14)23/h4-11H,3H2,1-2H3,(H2,20,21,22,23,24)/b13-9-

>  <InChI Key>
GAGYVANRLKJATI-LCYFTJDESA-N

