54684447
  -OEChem-05032422412D

 52 55  0     0  0  0  0  0  0999 V2000
    7.1962    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045    0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7882   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490   -0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  1  0  0  0  0
  4 52  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEgBAAAAHgAQCAAADATBmAcxDoPABgCIAiFSEACCCAAgIAAIiAEOiMidJiqM8RqkMCIsxzOOuQeQwJAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-5-[(E)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-prop-2-enylidene]-1-[2-(cyclohexen-1-yl)ethyl]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[(E)-3-(1,3-benzodioxol-5-yl)-1-hydroxyprop-2-enylidene]-1-[2-(1-cyclohexenyl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-[(<I>E</I>)-3-(1,3-benzodioxol-5-yl)-1-hydroxyprop-2-enylidene]-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[(E)-3-(1,3-benzodioxol-5-yl)-1-hydroxyprop-2-enylidene]-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[(E)-3-(1,3-benzodioxol-5-yl)-1-oxidanyl-prop-2-enylidene]-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-[(E)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-prop-2-enylidene]-1-[2-(cyclohexen-1-yl)ethyl]barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O6/c25-16(8-6-15-7-9-17-18(12-15)30-13-29-17)19-20(26)23-22(28)24(21(19)27)11-10-14-4-2-1-3-5-14/h4,6-9,12,25H,1-3,5,10-11,13H2,(H,23,26,28)/b8-6+,19-16-

> <PUBCHEM_IUPAC_INCHIKEY>
JGKSCUBZBFEZOF-XZQNXHFTSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
410.14778643

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CC1)CCN2C(=O)C(=C(C=CC3=CC4=C(C=C3)OCO4)O)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CC1)CCN2C(=O)/C(=C(/C=C/C3=CC4=C(C=C3)OCO4)\O)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.14778643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
23  27  8
23  28  8
24  26  8
24  27  8
26  29  8
28  29  8

$$$$