13802316
  -OEChem-05052412142D

 28 29  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13802316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDqI0ZGEIABolSIIyAcYiMCOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(4-nitrophenyl)methyl]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(4-nitrophenyl)methyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-nitrobenzyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-4,8H,5H2,(H2,12,13,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GQATZLNHSFHVFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
263.05422040

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
263.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC2C(=O)NC(=O)NC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC2C(=O)NC(=O)NC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.05422040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  14  8
11  15  8
14  17  8
15  18  8
17  19  8
18  19  8

$$$$