1422511
  -OEChem-04252411232D

 42 44  0     0  0  0  0  0  0999 V2000
    6.3301   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8100    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 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1422511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABAAAAHgAUAAAADCjBmAQxwIPQQACJAiVSUwCCAAAgAgAoiAEIZMqIICqI0ZGEIABohyKIyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-cyclohexyl-5-[(4-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5Z)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-1-cyclohexyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-cyclohexyl-5-(4-nitrobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O5/c21-15-14(10-11-6-8-13(9-7-11)20(24)25)16(22)19(17(23)18-15)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,21,23)/b14-10-

> <PUBCHEM_IUPAC_INCHIKEY>
BMFSZMGNKZRKEB-UVTDQMKNSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
343.11682065

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
343.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2C(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.11682065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$