ContaminantDB: Showing structure for CHEM005670: 2-ETHYL-3-METHYLTHIOPYRAZINE

175366
  -OEChem-10091915363D

20 20  0     0  0  0  0  0  0999 V2000
   -1.9755   -0.7736    0.7441 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.9260   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -1.6333    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.9787    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.7386    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.5185    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    2.5378   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.1888   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -1.4458   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -1.6211   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.8377    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.7423    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    2.7618   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    3.4643   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.8305   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -0.0391   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -2.3411   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.7964   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.5843   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.0044   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  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
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
175366

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.23
16 0.15
17 0.15
2 -0.62
3 -0.62
4 0.14
5 0.17
6 0.41
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
6 2 3 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0002AD0600000001

> <PUBCHEM_MMFF94_ENERGY>
22.8401

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337124383981645094
12138202 97 17906179455665365670
12423570 1 12311777479335358098
16945 1 18267306417519424304
18185500 45 18270972356874868419
21040471 1 17760374288300435776
23552423 10 18189349986849123714
241688 4 18411703213789843355
2748010 2 18267027330491789179

> <PUBCHEM_SHAPE_MULTIPOLES>
199.68
3.03
2.6
0.85
0.27
1.49
0.02
-1.56
0.48
0.92
0.45
0.36
0.05
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.834

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005670: 2-ETHYL-3-METHYLTHIOPYRAZINE

Structure for CHEM005670: 2-ETHYL-3-METHYLTHIOPYRAZINE