54750678
  -OEChem-04262410192D

 37 38  0     0  0  0  0  0  0999 V2000
    5.1906    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -2.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAABgAAAAAAAAAAHgAQCAAADCzBgAQDAAPAAgCIAgFQEACAAAAAIAAACAEIAECAAAoIwAAEAAAIByKAAQEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-cycloheptyl-5-(1-hydroxyethylidene)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-1-cycloheptyl-5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-1-cycloheptyl-5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5E)-1-cycloheptyl-5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-1-cycloheptyl-5-(1-oxidanylethylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-cycloheptyl-5-(1-hydroxyethylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O4/c1-8(16)10-11(17)14-13(19)15(12(10)18)9-6-4-2-3-5-7-9/h9,16H,2-7H2,1H3,(H,14,17,19)/b10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
MODFXPWHEAJGBB-CSKARUKUSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
266.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(=O)NC(=O)N(C1=O)C2CCCCCC2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\1/C(=O)NC(=O)N(C1=O)C2CCCCCC2)/O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

$$$$