ContaminantDB: Showing structure for CHEM011492: Hydroxymethyl-5,5-dimethylhydantoin

67000
  -OEChem-09042103563D

21 21  0     0  0  0  0  0  0999 V2000
   -2.7285   -0.2729    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.0377    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.1995   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    0.0416   -0.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.5567    0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    0.7781   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -0.3856    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.4716   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.7355    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.3391   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    0.6893   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    1.8881   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    2.2928   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.7710   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.5452    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    2.1880    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.2163    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -2.4708    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    1.5814   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.0150   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.4609    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67000

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.69
11 0.58
18 0.37
2 -0.68
21 0.4
3 -0.57
4 -0.66
5 -0.49
6 0.36
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 donor
3 6 8 9 hydrophobe
5 4 5 6 7 10 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>
3

> <PUBCHEM_CONFORMER_ID>
000105B800000001

> <PUBCHEM_MMFF94_ENERGY>
22.051

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13704677489925155907
13024252 1 14779810707272311052
137420 1 11201323924024956741
161256 15 18335991852392355959
16945 1 18337116764609558277
20711978 78 17916307147315359054
21040471 1 18338244884792972814
23552423 10 18189347778877198534
241688 4 17971767566060889968
2748010 2 18262801735707988485
29004967 10 17895207635427212993
369184 2 18201431545116339616
5084963 1 18187938218102997086

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
2.68
2.05
0.98
0.38
0.51
0.12
-0.16
-0.27
0.37
-0.06
-0.16
-0.56
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.04

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011492: Hydroxymethyl-5,5-dimethylhydantoin

Structure for CHEM011492: Hydroxymethyl-5,5-dimethylhydantoin