ContaminantDB: Showing structure for CHEM064461: 1,3-Dihydro-4-methyl-2H-imidazol-2-one

70935
  -OEChem-09222612243D

13 13  0     0  0  0  0  0  0999 V2000
   -2.3246   -0.6030    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.9352   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    1.1659   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -0.0680   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    1.1902    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -0.1843   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.5656    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.9449   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    2.1219    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.9890    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.1772    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.2610    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.1764   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
70935

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.37
2 -0.54
3 -0.54
4 -0.03
5 -0.04
6 0.69
7 0.14
8 0.37
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0001151700000001

> <PUBCHEM_MMFF94_ENERGY>
21.567

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.365

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295290538419066272
16714656 1 18412266112314530550
20096714 4 18123471841195259969
21040471 1 17978228592722744256
23552423 10 18044384829146014222
29004967 10 18409732888894924242
5460574 1 9223232944618580130

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
2.72
1.17
0.58
0.3
0.29
0
-0.86
0
-0.02
0
0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.646

> <PUBCHEM_SHAPE_VOLUME>
74.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064461: 1,3-Dihydro-4-methyl-2H-imidazol-2-one

Structure for CHEM064461: 1,3-Dihydro-4-methyl-2H-imidazol-2-one