ContaminantDB: Showing structure for CHEM005426: 4,5-DIMETHYL-2-ISOBUTYL-3-THIAZOLINE

4120025
  -OEChem-09042108103D

28 28  0     1  0  0  0  0  0999 V2000
   -1.0710   -1.8588   -0.5179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    0.6864   -0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.7207   -0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2712   -0.9683    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.0616    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.5064   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3789    0.7477   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.1985   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    1.3972    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.6044    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.0875   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.9132   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.8297    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -2.0122    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.3571    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.5186   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    0.1942   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -1.2471   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    0.3568   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.9095   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    1.9556    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    1.5088    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -1.5534    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -0.5065    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    0.1999    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    2.0638   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    2.8683   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    2.3185    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4120025

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.7
3 0.48
6 0.29
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 5 8 9 hydrophobe
5 1 2 3 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
003EDDD900000003

> <PUBCHEM_MMFF94_ENERGY>
22.1526

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040714813592221827
12932764 1 18413105074114937674
13024252 1 17603856815237657479
13380535 21 18191033291589902518
13380535 76 18120083988488555661
13380536 127 17894343389233630888
13764800 53 18338237059547429281
15775835 57 18409731729380289824
16945 1 18410848888907541078
17844478 74 18336555991956545451
19973954 147 18341603854425061744
20645464 45 17988349438680216642
20653085 51 17203034193433161041
20871998 184 18410298008192062319
21028194 46 17988917864521676982
21040471 1 18267572538119992110
21524375 3 17830719972915063565
23552423 10 18189608530900203382
241688 4 18051118491525210155
2748010 2 18267303118963578663
3248919 1 17531517724684794442
369184 2 18339630222289014023
5084963 1 17703778236909225759
528862 383 17026853071503920373
8030462 33 18187352225581629830
81228 2 17840853398109455462

> <PUBCHEM_SHAPE_MULTIPOLES>
225.24
4.58
1.84
1.03
2.04
0.43
0.18
0.38
0.53
-0.89
-0.19
-0.11
-0.07
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.956

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005426: 4,5-DIMETHYL-2-ISOBUTYL-3-THIAZOLINE

Structure for CHEM005426: 4,5-DIMETHYL-2-ISOBUTYL-3-THIAZOLINE