ContaminantDB: Showing structure for CHEM043792: N-phenylbenzenesulphonamide

74296
  -OEChem-10101915183D

27 28  0     0  0  0  0  0  0999 V2000
    0.8218   -1.8660   -0.1080 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -2.7032    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -2.2052   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -1.6551    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.2306   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.6332    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    0.1373    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.6464   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.6614   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.3927    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    1.4267    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.9357   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    2.3258   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.3367   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    1.3907    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    1.3626   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.7938    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.5447    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.3625   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -1.4634   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.4260    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.7313    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    2.6355   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    3.3298   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3116   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    2.1898    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    2.1389   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
7
8
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
4 -0.76
5 -0.01
6 0.2
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001223800000001

> <PUBCHEM_MMFF94_ENERGY>
35.7156

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17183353815642836606
11640471 11 18202559579527034685
128993 33 18124064404911621229
13134695 92 18047184159737727326
13299463 15 14548747230419354089
13618510 140 18336548321261401932
13693222 7 18341061760779919929
14181834 199 18270116782130436798
14713325 29 16745136237233020756
15276787 5 15864334853189714505
15775835 57 18343864437309795297
15852999 172 18188195606871469771
16945 1 18261110746964586386
17357990 137 17413895144815853425
18981168 100 18265078927357797539
192875 21 18266718342139696997
20510252 161 17834681873838844642
21130352 189 18045221535576569770
21524375 3 18340491187143412694
21947302 44 18334863775126757859
230 275 18412833472972531008
23419403 2 15147097970684054691
2748010 2 18265352752976739374
305870 269 18410856572783199840
31174 14 18043839522991650147
3286 77 17751653052590407355
474 4 18408882932332030841
49207404 50 18117307850741347329
5262128 65 15913054269240670400
6992083 37 17338721453246952515
7364860 26 18201160927584740726
7832392 63 17693660312284057801
81228 2 17332540471216594258

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
5.06
2.64
1.36
1.78
0.98
-0.06
-3.07
0.35
-1.5
-0.16
0.22
-0.07
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.492

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043792: N-phenylbenzenesulphonamide

Structure for CHEM043792: N-phenylbenzenesulphonamide