5426506
  -OEChem-05072404582D

 31 32  0     0  0  0  0  0  0999 V2000
    8.9282   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5426506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwQQAAAADADBmAwxAIPAAACMAiFSEACCAAAgAAkIiAEIAMiIICqIURCEIAAohwKIiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-allyl-5-[(3-fluorophenyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[(3-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-[(3-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[(3-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[(3-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-allyl-5-(3-fluorobenzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11FN2O2S/c1-2-6-17-13(19)11(12(18)16-14(17)20)8-9-4-3-5-10(15)7-9/h2-5,7-8H,1,6H2,(H,16,18,20)/b11-8-

> <PUBCHEM_IUPAC_INCHIKEY>
IOIJJHRYPCZSRI-FLIBITNWSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
290.05252693

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=CC(=CC=C2)F)C(=O)NC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C\C2=CC(=CC=C2)F)/C(=O)NC1=S

> <PUBCHEM_CACTVS_TPSA>
81.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.05252693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$