
 MLS001047411

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.2194   -2.3560    5.1058 C   0  0  0  0  0
    1.7606   -3.4671    4.4639 C   0  0  0  0  0
    2.4585   -3.3115    3.2624 C   0  0  0  0  0
    2.6345   -2.0412    2.6964 C   0  0  0  0  0
    2.0685   -0.9345    3.3439 C   0  0  0  0  0
    1.3699   -1.0903    4.5447 C   0  0  0  0  0
    3.3476   -1.8329    1.4250 C   0  0  0  0  0
    4.4068   -2.5611    1.0346 C   0  0  0  0  0
    5.1149   -2.3197   -0.2093 C   0  0  0  0  0
    6.1569   -3.0090   -0.7222 C   0  0  0  0  0
    6.7483   -4.2059   -0.0952 C   0  0  0  0  0
    6.2361   -4.8700    0.7939 O   0  0  0  0  0
    7.9355   -4.5759   -0.6379 N   0  0  0  0  0
    8.1360   -4.5098   -1.9843 C   0  0  0  0  0
    8.6614   -5.4895   -2.5137 O   0  0  0  0  0
    7.6468   -3.3789   -2.6366 N   0  0  0  0  0
    6.7597   -2.5034   -1.9978 C   0  0  0  0  0
    6.4860   -1.3637   -2.3767 O   0  0  0  0  0
    8.0881   -3.0993   -3.9937 C   0  0  0  0  0
    9.3125   -3.5923   -4.4833 C   0  0  0  0  0
    9.7455   -3.3269   -5.7884 C   0  0  0  0  0
    8.9662   -2.5535   -6.6383 C   0  0  0  0  0
    7.7535   -2.0499   -6.1831 C   0  0  0  0  0
    7.3197   -2.3225   -4.8790 C   0  0  0  0  0
    0.6777   -2.4775    6.0401 H   0  0  0  0  0
    1.6385   -4.4578    4.8943 H   0  0  0  0  0
    2.8563   -4.1985    2.7746 H   0  0  0  0  0
    2.1763    0.0634    2.9255 H   0  0  0  0  0
    0.9444   -0.2216    5.0411 H   0  0  0  0  0
    2.9765   -1.0176    0.8087 H   0  0  0  0  0
    4.7732   -3.3473    1.6887 H   0  0  0  0  0
    4.7485   -1.4532   -0.7633 H   0  0  0  0  0
    8.2713   -5.4502   -0.2528 H   0  0  0  0  0
    9.9835   -4.1773   -3.8595 H   0  0  0  0  0
   10.6969   -3.7250   -6.1328 H   0  0  0  0  0
    9.3023   -2.3438   -7.6505 H   0  0  0  0  0
    7.1360   -1.4443   -6.8418 H   0  0  0  0  0
    6.3494   -1.9240   -4.5942 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  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 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
MLS001047411

>  <PubChem CID>
910773

>  <Formula>
C19H14N2O3

>  <Molecular Weight>
318.332000

>  <IUPAC Name>
(5Z)-1-phenyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)/C=C/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H14N2O3/c22-17-16(13-7-10-14-8-3-1-4-9-14)18(23)21(19(24)20-17)15-11-5-2-6-12-15/h1-13H,(H,20,22,24)/b10-7+,16-13-

>  <InChI Key>
COXDMRSXWPMFJU-SBFJKYRKSA-N

