13595743
  -OEChem-05062422262D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.6651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7320    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.7990    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.4700    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 17  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 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13595743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADgiBmAAzwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDqI1ZGEIABohSIIyAcYiMCPiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-5-(4-nitrophenyl)hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-5-(4-nitrophenyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11N3O5/c1-2-12(9(16)13-11(18)14-10(12)17)7-3-5-8(6-4-7)15(19)20/h3-6H,2H2,1H3,(H2,13,14,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
OIPNWTJWFUKKNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
277.06987046

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
277.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.06987046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
11  16  8
15  18  8
16  19  8
18  20  8
19  20  8

$$$$