ContaminantDB: Showing structure for CHEM004612: 2-ACETYLTHIAZOLE

520108
  -OEChem-09042105023D

13 13  0     0  0  0  0  0  0999 V2000
    0.9376   -1.4317    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -1.1863   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.1333   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -0.0127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -0.1062    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.1688    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -0.4473   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    1.7550    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    0.9062    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    1.7538   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -0.8728   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.7150   -0.0001 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
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520108

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
12 0.15
13 0.15
2 -0.57
3 -0.57
4 0.29
5 0.59
6 0.06
7 -0.11
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0007EFAC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.251

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338232781733342855
14325111 11 18410574015611984512
14390081 3 18343297072019107009
18185500 45 18339922619314823946
21040471 1 18338516464502494118
23552423 10 18333454226836953870
24536 1 18338219527421971781
29004967 10 18410295791767177106
5084963 1 18200879590052193354

> <PUBCHEM_SHAPE_MULTIPOLES>
157.64
3.38
1.48
0.61
0.68
0.17
0
-0.31
0
0.04
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.57

> <PUBCHEM_SHAPE_VOLUME>
96.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004612: 2-ACETYLTHIAZOLE

Structure for CHEM004612: 2-ACETYLTHIAZOLE