253619
  -OEChem-04252404222D

 33 34  0     1  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    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
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    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
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  4   3  -1   6  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
253619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQjBmAQxwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDqI0ZGEIABolSIIyAcciMCOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-nitro-1-(3-nitrophenyl)ethyl]hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-nitro-1-(3-nitrophenyl)ethyl]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N4O7/c17-10-9(11(18)14-12(19)13-10)8(5-15(20)21)6-2-1-3-7(4-6)16(22)23/h1-4,8-9H,5H2,(H2,13,14,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
VAMOUEXYCBEDBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
322.05494867

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
322.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.05494867

> <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>
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>
12  15  3
14  18  8
14  19  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$