ContaminantDB: Showing structure for CHEM035676: Imidazolone

504
  -OEChem-09032120493D

10 10  0     0  0  0  0  0  0999 V2000
   -2.0319    0.0617   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -1.1058    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.5684   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    1.1774    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.0010    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.7028   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.7788   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.7781    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -2.0655    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -1.4818   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
504

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
2 -0.49
3 -0.7
4 0.31
5 0.57
6 0.45
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000001F800000001

> <PUBCHEM_MMFF94_ENERGY>
6.9216

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222931678158165475
20096714 4 18339363083797047400
21015797 1 9221787082379996168
21040471 1 18338516459870014144
29004967 10 18261118456335943889
5943 1 12759686948460523834

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
1.88
1.15
0.57
0.52
0.09
0
-0.06
0
-0.2
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
219.044

> <PUBCHEM_SHAPE_VOLUME>
64.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035676: Imidazolone

Structure for CHEM035676: Imidazolone