12938
  -OEChem-05102418272D

 41 43  0     1  0  0  0  0  0999 V2000
    2.8660    1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADgCBmAAzAIPAAACIAiFSEACCAAAkAAAIiAEABMiIIDqI1RGEIQhohSKIiYcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzoyl-5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-5-phenyl-1-(phenylcarbonyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzoyl-5-ethyl-5-phenyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QMOWPJIFTHVQMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
336.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.3

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
14  17  8
15  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  8  3
9  14  8
9  15  8

$$$$