20108953
  -OEChem-05092409202D

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    8.9282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.0000    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    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7976   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  0  0  0  0
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  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 19 21  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20108953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABAAAAHwAQAAAADCjBmAwxAIPAAACIAiFSEACCAAAgAAAIiAEIAMiIICqI0RCEIAAohyKIiYcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-cyclohexyl-5-[(3-fluorophenyl)methylene]hexahydropyrimidine-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-1-cyclohexyl-5-[(3-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-cyclohexyl-5-(3-fluorobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17FN2O3/c18-12-6-4-5-11(9-12)10-14-15(21)19-17(23)20(16(14)22)13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H,19,21,23)/b14-10-

> <PUBCHEM_IUPAC_INCHIKEY>
UWQYTYBAJYVWFW-UVTDQMKNSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
316.12232057

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
316.33

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2C(=O)/C(=C\C3=CC(=CC=C3)F)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.12232057

> <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>
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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$