ContaminantDB: Showing structure for CHEM007372: PYRAZINE ETHANETHIOL

61945
  -OEChem-09042108123D

17 17  0     0  0  0  0  0  0999 V2000
   -2.7586   -1.1298   -0.7779 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -0.9514    0.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    0.8745   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.7608    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.3327    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.5998   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.2295   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.3065    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.4097   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.2010    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.8126    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    0.9586    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.1952   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.2633   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -2.3382    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.6959   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.6143    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  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
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61945

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
14 0.15
15 0.15
16 0.15
17 0.18
2 -0.62
3 -0.62
4 0.14
5 0.17
6 0.23
7 0.16
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 2 3 5 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>
2

> <PUBCHEM_CONFORMER_ID>
0000F1F900000002

> <PUBCHEM_MMFF94_ENERGY>
20.0111

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18261668276885525679
12932764 1 18341618096462736409
14128692 85 18343862221058859951
14390081 3 12324244966400291887
18185500 45 18339641118647352891
21040471 1 18188787157217921392
23552423 10 18409446977412259887
29004967 10 17968955079894652840
5084963 1 18409449201989002417

> <PUBCHEM_SHAPE_MULTIPOLES>
179.1
3.94
1.44
0.88
1.51
0.17
0.02
0.78
-1.01
0.08
-0.03
0.13
0.01
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.381

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007372: PYRAZINE ETHANETHIOL

Structure for CHEM007372: PYRAZINE ETHANETHIOL