21792056
  -OEChem-05122420232D

 43 45  0     0  0  0  0  0  0999 V2000
    8.7320   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    4.0981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5000    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.2320    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750    0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  4   4  -1   5  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
21792056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAUAAAADgiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDqI0ZGEIABohSIIyAcYiMCPCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N4O7/c23-15-18(16(24)20-17(25)19-15,9-11-1-5-13(6-2-11)21(26)27)10-12-3-7-14(8-4-12)22(28)29/h1-8H,9-10H2,(H2,19,20,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MLICWMZFTIDJBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
398.08624880

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
398.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC2(C(=O)NC(=O)NC2=O)CC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC2(C(=O)NC(=O)NC2=O)CC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.08624880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
17  20  8
17  22  8
18  21  8
18  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  28  8
27  29  8

$$$$