ContaminantDB: Showing structure for CHEM035584: 5-Aminoimidazole

484
  -OEChem-09032120453D

11 11  0     0  0  0  0  0  0999 V2000
    0.0234   -1.0764   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.5931    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    0.0366    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.0717   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.0884   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.7133    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -2.0211   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    2.1526   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.4434    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    0.8838    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -0.8341    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
484

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.03
10 0.4
11 0.4
2 -0.57
3 -0.88
4 -0.07
5 0.08
6 0.04
7 0.27
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 3 cation
1 3 donor
3 1 2 6 cation
5 1 2 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>
2

> <PUBCHEM_CONFORMER_ID>
000001E400000001

> <PUBCHEM_MMFF94_ENERGY>
2.4468

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295026655596738530
16714656 1 18410581686228292548
20096714 4 18338518530070650600
21015797 1 9222068565973034665
21040471 1 18266458698375957861
29004967 10 18187654647002872115
5943 1 14090422736242227041

> <PUBCHEM_SHAPE_MULTIPOLES>
108.53
1.94
1.11
0.57
0.68
0.05
0
-0.08
0
-0.22
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
223.765

> <PUBCHEM_SHAPE_VOLUME>
64

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035584: 5-Aminoimidazole

Structure for CHEM035584: 5-Aminoimidazole