
 AC1LIT1K

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.7186   -2.1064    4.6840 C   0  0  0  0  0
    1.0282   -0.8241    4.2358 C   0  0  0  0  0
    1.8690   -0.6514    3.1326 C   0  0  0  0  0
    2.4186   -1.7584    2.4721 C   0  0  0  0  0
    2.0839   -3.0431    2.9233 C   0  0  0  0  0
    1.2442   -3.2158    4.0268 C   0  0  0  0  0
    3.2739   -1.5335    1.2950 C   0  0  0  0  0
    4.3022   -2.3271    0.9527 C   0  0  0  0  0
    5.1252   -2.0840   -0.2172 C   0  0  0  0  0
    6.1439   -2.8312   -0.6928 C   0  0  0  0  0
    6.6112   -4.0940   -0.0909 C   0  0  0  0  0
    6.0249   -4.7317    0.7731 O   0  0  0  0  0
    7.7726   -4.5552   -0.6237 N   0  0  0  0  0
    8.0275   -4.4532   -1.9607 C   0  0  0  0  0
    8.5057   -5.4461   -2.5091 O   0  0  0  0  0
    7.6392   -3.2679   -2.5827 N   0  0  0  0  0
    6.8433   -2.3290   -1.9158 C   0  0  0  0  0
    6.7192   -1.1464   -2.2386 O   0  0  0  0  0
    8.0938   -2.9886   -3.9329 C   0  0  0  0  0
    9.2753   -3.5545   -4.4460 C   0  0  0  0  0
    9.7093   -3.2898   -5.7507 C   0  0  0  0  0
    8.9730   -2.4486   -6.5751 C   0  0  0  0  0
    7.8026   -1.8740   -6.0951 C   0  0  0  0  0
    7.3685   -2.1425   -4.7909 C   0  0  0  0  0
    0.0647   -2.2410    5.5416 H   0  0  0  0  0
    0.6149    0.0436    4.7439 H   0  0  0  0  0
    2.0976    0.3584    2.8002 H   0  0  0  0  0
    2.4652   -3.9274    2.4173 H   0  0  0  0  0
    0.9986   -4.2178    4.3676 H   0  0  0  0  0
    3.0296   -0.6550    0.7022 H   0  0  0  0  0
    4.5412   -3.1806    1.5812 H   0  0  0  0  0
    4.8641   -1.1701   -0.7549 H   0  0  0  0  0
    8.0256   -5.4662   -0.2601 H   0  0  0  0  0
    9.9099   -4.1970   -3.8410 H   0  0  0  0  0
   10.6280   -3.7422   -6.1157 H   0  0  0  0  0
    9.3102   -2.2413   -7.5874 H   0  0  0  0  0
    7.2182   -1.2157   -6.7340 H   0  0  0  0  0
    6.4315   -1.6858   -4.4820 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>
AC1LIT1K

>  <PubChem CID>
910772

>  <Formula>
C19H14N2O3

>  <Molecular Weight>
318.332000

>  <IUPAC Name>
5-cinnamylidene-1-phenyl-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=CC=C2C(=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)

>  <InChI Key>
COXDMRSXWPMFJU-UHFFFAOYSA-N

