ContaminantDB: Showing structure for CHEM012362: 1-Butylimidazole

61347
  -OEChem-10091910213D

21 21  0     0  0  0  0  0  0999 V2000
    0.7941   -0.0563    0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.7608   -0.3471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.0031   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.0878    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.0264    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    0.0977   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.1376   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    1.0605    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.6079   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.8385   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    0.9169   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.0164    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    0.7507    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -0.9598    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    0.7975    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    0.0773   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    1.0383   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -0.7283   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -2.1526    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.0582    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.1426   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61347

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
19 0.15
2 -0.57
20 0.15
21 0.15
4 0.26
7 -0.3
8 0.04
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
3 1 2 8 cation
5 1 2 7 8 9 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>
0000EFA300000002

> <PUBCHEM_MMFF94_ENERGY>
0.2924

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8070027770528228439
12897270 3 18409168818097359377
12932764 1 17675920997881868763
14325111 11 18335140903717981699
14390081 3 17240759575827836549
177051 138 13182731572520698285
20201158 50 18335423452130665211
20645477 70 18337669716074813055
20711983 171 18059861602200366473
23402655 69 18412260610656772285
3248919 1 18342176661402079339

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
6.1
0.98
0.82
5.22
0
-0.04
0.04
1.6
-0.7
0.02
0.26
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.343

> <PUBCHEM_SHAPE_VOLUME>
107.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012362: 1-Butylimidazole

Structure for CHEM012362: 1-Butylimidazole