67259444
  -OEChem-05082414552D

 56 58  0     0  0  0  0  0  0999 V2000
    4.5981    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    2.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  3  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67259444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADgDBmAQzAIMAAACIAiFSEACCAAAgAAAIiAEIBIiIIDqI0RGEIAhohyKIiAcQgAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-1,3-dibenzyl-5-but-2-enyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-but-2-enyl-1,3-bis(phenylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dibenzyl-5-but-2-enyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1,3-dibenzyl-5-but-2-enyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-but-2-enyl-1,3-bis(phenylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-1,3-dibenzyl-5-but-2-enyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O3/c1-3-5-17-25(16-4-2)22(28)26(18-20-12-8-6-9-13-20)24(30)27(23(25)29)19-21-14-10-7-11-15-21/h3-15H,2,16-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZWZKDQGBKZNFJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
402.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CCC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC=C

> <PUBCHEM_CACTVS_TPSA>
57.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  18  1
16  20  8
16  22  8
17  21  8
17  23  8
20  25  8
21  26  8
22  27  8
23  28  8
25  29  8
26  30  8
27  29  8
28  30  8

$$$$