5158370
  -OEChem-04262412162D

 40 42  0     0  0  0  0  0  0999 V2000
    2.8660    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   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   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    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
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    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
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    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
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  3  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5158370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABAAAAHgIQAAAADCrBmCQxAIPAAACIAiFSEACCAAAgBQAIiAEIAsiIICqJ0xCEIAAohyKIiYcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN2O3/c18-12-8-6-11(7-9-12)10-14-15(21)19-17(23)20(16(14)22)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,19,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XVMLYJSNFUNHIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
332.0927701

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)Cl)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2C(=O)C(=CC3=CC=C(C=C3)Cl)C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.0927701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  1
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$