ContaminantDB: Showing structure for CHEM044051: 2-(2-Benzothiazolylthio)ethanol

20790
  -OEChem-10101915273D

22 23  0     0  0  0  0  0  0999 V2000
    0.4560   -1.9698   -0.0547 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -0.9613   -0.2141 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    0.0531    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    0.5294   -0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.8223    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.4682   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.6867   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.7310   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.0477    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.5703    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.0603    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    1.3531    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    0.7224   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    1.2444    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    1.2642   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -2.0543    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    2.5845   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    0.2156   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.7453   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.0921    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    2.2027    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    0.5238    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
22
24
21
6
23
7
2
17
3
14
25
20
9
11
4
16
12
15
19
8
10
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.28
16 0.15
17 0.15
2 -0.29
20 0.15
21 0.15
22 0.4
3 -0.68
4 -0.57
5 0.04
6 0.23
7 0.43
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
1 4 acceptor
5 1 4 5 6 7 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000513600000001

> <PUBCHEM_MMFF94_ENERGY>
18.9174

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337949107627972420
11471102 20 18411132519973489846
12346645 6 18342738494542794766
13380535 76 18410855460323756399
13922767 16 18413102866469917168
14325111 11 18410570733977350150
14415576 193 18410575080405113125
14897335 6 18413385449548333119
15442244 35 18124876754993909530
15775835 57 18342738546066324613
16945 1 18338794637018716742
17834072 33 18272925060056964375
18186145 218 18410568496304631462
20645477 70 18342175522872223294
212847 35 18412544314447293728
231179 274 18114172004491395413
23402539 116 17917703625882687028
23402655 69 18201437012519867892
23559900 14 17988359364993138080
25 1 18409725157975046278
293599 30 18338519746163781836
4047638 21 18413390934094846022
42 15 18113337496672417691
449060 50 18408324389183477119
449060 62 18411981368957267910
4990 188 17917717902380300950
5104073 3 18338793519668006586
602551 16 16154003438116639843
6430166 295 18410568487661981533
69090 78 18412821404504949375
7364860 26 18270117899006907454

> <PUBCHEM_SHAPE_MULTIPOLES>
264.38
8.65
1.68
0.67
8.88
0.29
0.01
-2.62
0.83
-0.8
-0.04
0.24
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.75

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044051: 2-(2-Benzothiazolylthio)ethanol

Structure for CHEM044051: 2-(2-Benzothiazolylthio)ethanol