ContaminantDB: Showing structure for CHEM021195: 2-Hydroxy-Benzothiazole

13625
  -OEChem-10091916013D

15 16  0     0  0  0  0  0  0999 V2000
   -1.3849   -1.5116   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    0.2306    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    1.0733   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    0.6175   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.7711   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.4312   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -1.3892   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.8172    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.5828    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    2.5126   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -2.4700   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    1.4268    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.0429    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13625

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.24
10 -0.15
11 0.37
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.55
4 0.12
5 0.1
6 -0.15
7 -0.15
8 0.77
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
5 1 3 4 5 8 rings
6 4 5 6 7 9 10 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>
0000353900000001

> <PUBCHEM_MMFF94_ENERGY>
20.6829

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.289

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410856585457079204
13380535 76 18410852196053652898
14325111 11 18410855477598285253
16945 1 18410573972350971270
17844478 74 17967822643385137073
20201158 50 18410573967971867795
21040471 1 18194401319371049444
23235685 24 18410287038455133068
23402655 69 18341601608615946485
23552423 10 18261392324957345086
241688 4 17619636782691515666
2748010 2 18194685001681407974
29004967 10 18334581230571328288
5084963 1 18200873980745751064
528886 8 18411414046563680538
53812653 166 18271801388979782928

> <PUBCHEM_SHAPE_MULTIPOLES>
198.79
4.02
1.59
0.61
1.38
0.21
0
-0.29
0
-0.24
0
-0.03
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.681

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021195: 2-Hydroxy-Benzothiazole

Structure for CHEM021195: 2-Hydroxy-Benzothiazole