ContaminantDB: Showing structure for CHEM044901: 5-thiazolylmethanol

2763216
  -OEChem-10101916023D

12 12  0     0  0  0  0  0  0999 V2000
   -0.6782   -1.4583    0.0855 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.3507    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.9108    0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.1327   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -0.3489   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.0406   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -0.3623    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -1.4041   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.0420   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.0280   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -0.7073    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.0544    1.3973 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  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2763216

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.15
11 0.15
12 0.4
2 -0.68
3 -0.57
4 -0.14
5 0.46
6 0.08
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002A29D000000002

> <PUBCHEM_MMFF94_ENERGY>
4.6014

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338793532489344490
16714656 1 18408892836225668743
20096714 4 18267589000566107255
21040471 1 18336554797982023751
23552423 10 18186811244491649982
29004967 10 16917074351605128262
369184 2 18410847767994767546
5460574 1 9151174242220510110

> <PUBCHEM_SHAPE_MULTIPOLES>
137.06
2.85
1.29
0.69
1.26
0.2
0.01
-0.16
-0.37
-0.44
0.01
0.12
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.884

> <PUBCHEM_SHAPE_VOLUME>
86

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044901: 5-thiazolylmethanol

Structure for CHEM044901: 5-thiazolylmethanol