2288287
  -OEChem-05181320392D

 40 43  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2288287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADBVAAAHwAQAAAADAiBmAgxwMPAAACIAiVSUACCAAAhAgAIiAEAZMiIICrI0ZGEIAhohSLIyacQgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-(4-fluorobenzylidene)-1-(1-naphthyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H13FN2O3/c22-15-10-8-13(9-11-15)12-17-19(25)23-21(27)24(20(17)26)18-7-3-5-14-4-1-2-6-16(14)18/h1-12H,(H,23,25,27)/b17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
CPJLEXXPSVXDOZ-ATVHPVEESA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
360.091021

> <PUBCHEM_MOLECULAR_FORMULA>
C21H13FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.337923

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2N3C(=O)C(=CC4=CC=C(C=C4)F)C(=O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2N3C(=O)/C(=C\C4=CC=C(C=C4)F)/C(=O)NC3=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.091021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
14  20  8
15  16  8
17  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  11  8
7  8  8
8  14  8
8  9  8
9  15  8
9  17  8

$$$$