53236916
  -OEChem-05142407122D

 29 30  0     0  0  0  0  0  0999 V2000
    5.9585    1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321   -1.5856    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5856    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7321    0.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.7196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2321   -3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -0.7196    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7196    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3661   -3.2196    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1924    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661   -2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    2.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    2.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  6   4  -1   5  -1   8  -1  12   1  13   1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
53236916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzvAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADQiBmAAxwILQQACJAiVSUwCCAAAgAgAgiAEAZIqIIDqI1dGEIABolSIIyAcciMCOiAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-picrylbarbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5N5O9/c16-8-7(9(17)12-10(18)11-8)6-4(14(21)22)1-3(13(19)20)2-5(6)15(23)24/h1-2,7H,(H2,11,12,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
IDFHUSHMQBROCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
339.00872675

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5N5O9

> <PUBCHEM_MOLECULAR_WEIGHT>
339.17

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

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

> <PUBCHEM_CACTVS_TPSA>
213

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.00872675

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  17  8
16  18  8
17  21  8
18  22  8
21  23  8
22  23  8

$$$$