SynCED: Showing structure for CHEM004293: Cyanuric fluoride

12664
  -OEChem-10091907353D

9  9  0     0  0  0  0  0  0999 V2000
   -2.2068   -1.4475   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    2.6348   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.1873   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.6234    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -1.3832    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.7598    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.2936    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12664

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.19
2 -0.19
3 -0.19
4 -0.62
5 -0.62
6 -0.62
7 0.81
8 0.81
9 0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 5 7 cation
3 4 6 8 cation
3 5 6 9 cation
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000317800000001

> <PUBCHEM_MMFF94_ENERGY>
11.5489

> <PUBCHEM_FEATURE_SELFOVERLAP>
23.07

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18339082691146918039
21040471 1 16681473525462030661
23552423 10 18188497861185236782
241688 4 18410575067483210145
29004967 10 18264208199926827035

> <PUBCHEM_SHAPE_MULTIPOLES>
148.45
2.13
2.13
0.54
1.01
0.75
0
-0.75
0
-1.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.716

> <PUBCHEM_SHAPE_VOLUME>
83.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004293: Cyanuric fluoride

Structure for CHEM004293: Cyanuric fluoride