ContaminantDB: Showing structure for CHEM023389: 1H-Imidazole-1-acetic acid

656129
  -OEChem-09042102203D

15 15  0     0  0  0  0  0  0999 V2000
    3.1749    0.1358   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.6282    1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.2265   -0.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.7612   -0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.4330   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    1.0912    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.8709   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    0.4599    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.0860    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    1.5084   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -0.0845   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    2.0446    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -1.7135   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    0.8223    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -0.1914    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656129

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
8
4
5
2
7
14
11
6
10
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.05
4 -0.57
5 0.32
6 -0.3
7 0.04
8 0.08
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 3 4 7 cation
5 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000A030100000001

> <PUBCHEM_MMFF94_ENERGY>
5.0864

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17774999132932121659
12897270 3 12685094782562638842
12932764 1 18259700094910417924
14390081 3 15769774624255052001
20645464 45 16917053465379673530
21040471 1 17986969448587309365
23552423 10 18190460665281008733
29004967 10 16443067192300082284
369184 2 18408316679432415481
5084963 1 16702299078739956358

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
3.97
0.98
0.91
1.54
0
0.13
0.02
0.38
-0.61
-0.03
0.38
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.745

> <PUBCHEM_SHAPE_VOLUME>
96.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023389: 1H-Imidazole-1-acetic acid

Structure for CHEM023389: 1H-Imidazole-1-acetic acid