67259152
  -OEChem-05072400102D

 43 44  0     1  0  0  0  0  0999 V2000
    2.8660    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7321    0.0000 N   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
    4.5981    0.7679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0981    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.6340    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
    5.4641    0.2679    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
    4.5981   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    1.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    2.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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 12  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 12  1  0  0  0  0
  5 30  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 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67259152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgDBmAQzAIPAAACIAiFSEACCAAAgAAAIiAEIBIiIIDqI0RGEIAhohyKIiAcQgAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-1-benzyl-5-[(E)-but-2-enyl]hexahydropyrimidine-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-5-[(<I>E</I>)-but-2-enyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1-benzyl-5-[(E)-but-2-enyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-1-benzyl-5-[(E)-but-2-enyl]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O3/c1-3-5-12-18(11-4-2)15(21)19-17(23)20(16(18)22)13-14-9-7-6-8-10-14/h3-10H,2,11-13H2,1H3,(H,19,21,23)/b5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
WXOMZSSLZIPITG-HWKANZROSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
312.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/CC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC=C

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
15  19  8
18  21  8
19  22  8
21  23  8
22  23  8
6  8  3

$$$$