ContaminantDB: Showing structure for CHEM005413: 4,5-DIMETHYL-2-ETHYL-3-THIAZOLINE

5362584
  -OEChem-09042108123D

22 22  0     1  0  0  0  0  0999 V2000
   -0.1119   -1.6845    0.7767 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    0.9830    0.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -0.2785    0.6629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4973   -0.6779    0.2053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9511    0.7409    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -0.5042   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -1.1041   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    1.8817   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    0.6437   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.1946    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.7524    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.6085   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -1.4310   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -0.9541   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -2.1568   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.5114   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    2.8350    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.7630    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    1.8863   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.5792   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.8031    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.4212   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
5362584

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.7
3 0.48
4 0.29
5 0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0051D39800000001

> <PUBCHEM_MMFF94_ENERGY>
11.1837

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18271525295433342714
12897270 3 18341050830156619630
12932764 1 18131079242337092306
13024252 1 17968671508857798498
137420 1 17052116374049846265
14128692 85 16986873686203904286
16945 1 18339073903691283826
18185500 45 18048581643169108139
18342897 96 18336555936322528148
19837323 101 18335435546747845898
20653085 51 18190199917964057564
21040471 1 18052807062180899401
23211744 25 18411129268693874336
23552423 10 18263076613536311266
241688 4 18198053892629883195
29004967 10 15913608371909276714
528862 383 17610060074989106235
68250623 7 18120662327394415563

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.39
1.8
0.98
2.18
0.18
-0.15
0.81
-1.11
-0.91
0.16
-0.15
-0.28
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.529

> <PUBCHEM_SHAPE_VOLUME>
117.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005413: 4,5-DIMETHYL-2-ETHYL-3-THIAZOLINE

Structure for CHEM005413: 4,5-DIMETHYL-2-ETHYL-3-THIAZOLINE