1924840
  -OEChem-05132416172D

 33 34  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 N   0  3  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
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    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
    2.8660    1.0000    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
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    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
    4.2690    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1924840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADAjBmAQxwIPQQACJAiVSUwCCAAAgAgAoiAEIZMqIICqI0ZGEIABohyKIyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(4-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-allyl-5-(4-nitrobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O5/c1-2-7-16-13(19)11(12(18)15-14(16)20)8-9-3-5-10(6-4-9)17(21)22/h2-6,8H,1,7H2,(H,15,18,20)/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
FLHSHMFMLZHDRX-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
301.06987046

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
301.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.06987046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  16  8
14  17  8
16  20  8
17  21  8
19  20  8
19  21  8

$$$$