ContaminantDB: Showing structure for CHEM045738: 5-Ethyl-5methylhydantoin

82162
  -OEChem-10101916383D

20 20  0     1  0  0  0  0  0999 V2000
   -0.1198    2.3537    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.3165    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.0409   -0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.7337    0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.0308   -0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6972   -0.2159    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    1.2001    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.2655   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.6170    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -1.3935    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    0.6765    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -0.4085    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.0022   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.6482   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    1.0360   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    0.6104   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    1.3111    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -1.1928   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.3090    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.5926    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 13  1  0  0  0  0
  4  7  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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>
82162

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
1
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
13 0.37
17 0.37
2 -0.57
3 -0.73
4 -0.49
5 0.36
7 0.57
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
5 3 4 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000140F200000004

> <PUBCHEM_MMFF94_ENERGY>
20.0588

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15755115630275007623
13024252 1 12975040319570591702
137420 1 11318199360289245623
16945 1 18050011287595078747
20711978 78 18195239147115337885
21040471 1 16969990848331373937
21930827 45 17532346730808967101
23211744 25 11603681228054644947
2748010 2 18412255138609818252
29004967 10 18410571829088418258

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
2.93
1.72
1
0.19
0.64
0.38
-1.74
-0.42
-0.34
-0.24
0.52
0.13
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.663

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045738: 5-Ethyl-5methylhydantoin

Structure for CHEM045738: 5-Ethyl-5methylhydantoin