4117237
  -OEChem-04262416182D

 39 41  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    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
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    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
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    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
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    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    1.0000    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
    5.7932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 34  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 35  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 23 33  1  0  0  0  0
 26 28  2  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  2   7  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
4117237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgAUAAAADQiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDqI0ZGEIABolSIIyAcYi8COiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(4-nitrophenyl)-(2,4,6-triketohexahydropyrimidin-5-yl)methyl]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-1-3-6(4-2-5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7-9H,(H2,16,17,21,22,25)(H2,18,19,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
LGTXWGDXVMTLMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
389.06076233

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11N5O8

> <PUBCHEM_MOLECULAR_WEIGHT>
389.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C2C(=O)NC(=O)NC2=O)C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C2C(=O)NC(=O)NC2=O)C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
196

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.06076233

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  22  8
17  23  8
22  26  8
23  27  8
26  28  8
27  28  8

$$$$