59723671
  -OEChem-05102422422D

 26 27  0     0  0  0  0  0  0999 V2000
    2.8660    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59723671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADAKBmCAxAILAAACIAiFSUACCAAAgBwAIiAEAAsiIICqJUxCEIAAogQIIiYcAgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(4-chlorophenyl)methylene]-2-methylene-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-chlorophenyl)methylidene]-2-methylene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(4-chlorophenyl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
5-[(4-chlorophenyl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(4-chlorophenyl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-chlorobenzylidene)-2-methylene-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9ClN2O2/c1-7-14-11(16)10(12(17)15-7)6-8-2-4-9(13)5-3-8/h2-6H,1H2,(H,14,16)(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
DUFRBHVKALTDCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
248.0352552

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1NC(=O)C(=CC2=CC=C(C=C2)Cl)C(=O)N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1NC(=O)C(=CC2=CC=C(C=C2)Cl)C(=O)N1

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.0352552

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
4  11  8
4  9  8
5  10  8
5  11  8
6  10  8
6  9  8
7  12  8
7  13  8

$$$$