ContaminantDB: Showing structure for CHEM045737: 1,5,5-Trimethylhydantoin

81295
  -OEChem-10101916383D

20 20  0     0  0  0  0  0  0999 V2000
   -2.0242   -1.4862    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.8980    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    0.6396   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -1.5449   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.5890   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -0.9288    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.1875   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    1.1887    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.6316   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.8846    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.7317   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.0253   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    2.2663   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.7340    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    2.2676    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.0265    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -2.5499   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    2.4565    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.4583   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    1.6820    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81295

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.3
17 0.37
2 -0.57
3 -0.66
4 -0.49
5 0.36
6 0.57
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
3 5 7 8 hydrophobe
5 3 4 5 6 9 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>
3

> <PUBCHEM_CONFORMER_ID>
00013D8F00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5194

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 15937270888409294602
137420 1 16732984279434441693
16945 1 18338798914283806657
18185500 45 18266179439670911330
21040471 1 17978229361627281346
23552423 10 18261956361611332278
241688 4 18333450958256045952
24536 1 18130783438922201296
2748010 2 18337386140447066428
29004967 10 17829908541585855488
5084963 1 18334575767394007130

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
2.46
1.94
0.94
0.84
0.12
0
-0.3
0
0.02
0
-0.49
0.41
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.754

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045737: 1,5,5-Trimethylhydantoin

Structure for CHEM045737: 1,5,5-Trimethylhydantoin