9507
  -OEChem-04162418092D

 49 50  0     0  0  0  0  0  0999 V2000
    9.1360    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7341    9.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7341    8.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 31  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  1  0  0  0  0
  9 43  1  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  2  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 18 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  CHG  4   3  -1   4  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
9507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAUAAAACAiBEAAzwILQQACpASRiVwCCAAAhAgAoiAAQZJqIICLAkZGEIAholAJIyCcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1<I>H</I>-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
UKHWDRMMMYWSFL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
426.12878232

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.12878232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  28  8
10  31  8
13  15  8
13  17  8
14  16  8
14  18  8
15  22  8
16  23  8
17  24  8
18  25  8
20  22  8
20  24  8
21  23  8
21  25  8
26  27  8
27  28  8
9  26  8
9  31  8

$$$$