ContaminantDB: Showing structure for CHEM007955: Ethiolate

18055
  -OEChem-10091909183D

25 24  0     0  0  0  0  0  0999 V2000
   -1.4954   -0.5723   -0.3036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.5763    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.0684    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.3963   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    0.6583    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    0.4657    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -2.4628    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.5004   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    0.4909    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -0.1919   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -1.6431   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -1.3885   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.3216    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.0439    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -2.2704    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -2.5071    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -3.4468    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.8767   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    2.2210   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    2.0563   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    0.7200    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.4315   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -0.4126   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -1.1265    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    0.4618   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
32
35
19
3
5
24
33
22
20
11
10
36
21
13
9
23
27
29
12
34
17
37
14
2
28
18
25
6
16
4
26
30
15
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.37
2 -0.57
3 -0.66
4 0.3
5 0.3
6 0.77
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 10 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000468700000001

> <PUBCHEM_MMFF94_ENERGY>
9.595

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17560790040226369065
13380535 76 18335137630541698947
14251717 144 18411694383585320639
170605 34 18187363254999415795
18342897 55 18338793549664205285
19021347 11 18410573998046902548
20201158 50 18335138687420028459
20645477 70 18340763742090592207
20653091 64 18195247715675534682
20671657 53 18120938300207023878
20711978 1 18267020553044114523
20871998 22 17912364230020503374
21040471 1 18195525016123160584
21499 59 18262799704051508900
23235685 24 18336825393917473276
23402655 69 18343576340173821125
23532345 1 18260831505719126725
23532345 88 18263913372028707615
23552333 60 18201438034563965274
23552423 10 18265900167996443307
3248919 1 17313395508723865645
528862 383 18409722937429572367
581208 293 18410287021491548223
81539 233 18187643630411861750

> <PUBCHEM_SHAPE_MULTIPOLES>
198.79
5.52
1.99
0.8
5.56
1.05
-0.03
-1.17
-0.79
-1.75
0.18
-0.19
-0.03
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.1

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007955: Ethiolate

Structure for CHEM007955: Ethiolate