ContaminantDB: Showing structure for CHEM042711: Flufenacet thiadone (M9; AE 1258593)

12816283
  -OEChem-10101914413D

11 11  0     0  0  0  0  0  0999 V2000
    0.8344   -1.2712    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    1.0883   -0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.7811   -1.0902 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.7801    1.0905 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.2831    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    0.1214    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.1663   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12816283

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.77
11 0.37
2 -0.34
3 -0.34
4 -0.34
5 -0.57
6 -0.37
7 -0.51
8 0.53
9 1.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 donor
1 7 acceptor
5 1 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00C38F9B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8964

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408598180242181786
12932764 1 17988647436285364648
14325111 11 18410855473435141280
15310529 11 15140959530567870746
21040471 1 18266458891923656352
23552423 10 18334576854036570340
29004967 10 18409173198969334658
3248919 1 17968090954039139684
369184 2 17275100643540367299
5084963 1 17988356078377857298

> <PUBCHEM_SHAPE_MULTIPOLES>
171.99
3.92
1.26
0.75
0.96
0.09
0
-0.31
0
0.04
0
-0.36
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.296

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042711: Flufenacet thiadone (M9; AE 1258593)

Structure for CHEM042711: Flufenacet thiadone (M9; AE 1258593)