ContaminantDB: Showing structure for CHEM009484: 2,4-Imidazolidinedione, 1,3-dichloro-5,5-dimethyl-

8360
  -OEChem-10091909533D

17 17  0     0  0  0  0  0  0999 V2000
   -1.9460   -2.0514   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    0.2284   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    2.3165   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -2.2686    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.8533   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    0.0613   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.5688    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    1.1243   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.0152   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.0139    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.1553    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.5776   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    2.1054   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    0.7149   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.7130    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    2.1040    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    0.5758    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8360

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.06
11 0.69
2 -0.06
3 -0.57
4 -0.57
5 -0.3
6 -0.06
7 0.36
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 7 9 10 hydrophobe
5 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000020A800000001

> <PUBCHEM_MMFF94_ENERGY>
21.7535

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335698415910555822
12138202 97 17750495335180597463
12423570 1 17895492352819551445
16945 1 18410573981009633541
21040471 1 18338517409142189088
23552423 10 18045781453472854252
241688 4 17980748342898391667
2748010 2 18411981360436210526
29004967 10 18117293461941567616
5084963 1 18265049317816432968

> <PUBCHEM_SHAPE_MULTIPOLES>
208.41
3.01
2.33
0.91
1.51
0.62
0
0.32
0
-0.41
0
-0.52
-0.36
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.371

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009484: 2,4-Imidazolidinedione, 1,3-dichloro-5,5-dimethyl-

Structure for CHEM009484: 2,4-Imidazolidinedione, 1,3-dichloro-5,5-dimethyl-