ContaminantDB: Showing structure for CHEM044722: 2-[(3-aminophenyl)sulphonyl] hydrogensulphate

75614
  -OEChem-10101915563D

28 28  0     0  0  0  0  0  0999 V2000
   -0.1792    0.2243   -0.5444 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -0.0470    0.0994 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.2024    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.9447   -1.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.5031   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -1.3597   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.1219   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.1598    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    1.5315    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.4814    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -0.1774   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.8449    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.8322   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.5086   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    0.5107    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -1.8300    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -0.8204    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.2778    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.4556    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.7656    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.0096    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    1.8731   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -2.3105   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -2.8663    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.0838    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672    1.2988    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349    2.4970    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -2.2144   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  6 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
14
49
45
22
11
54
55
23
47
44
3
46
12
13
6
7
4
48
40
21
51
2
24
25
50
8
5
9
32
39
33
52
31
36
20
10
26
34
35
16
28
19
38
53
43
15
30
37
18
27
17
42
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 0.11
11 -0.01
12 0.28
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
2 1.67
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.5
3 -0.46
4 -0.65
5 -0.65
6 -0.68
7 -0.65
8 -0.65
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
4 2 6 7 8 anion
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001275E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.7562

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.748

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16732710458616745982
12119455 92 16559030484864070445
12236239 1 17458344156731055329
124424 183 17704070707471654369
12500047 106 18341890797195697155
12507557 5 16343698876611663379
12507560 40 18200868607979339657
13675066 3 17703504471672968712
13760787 5 16370721534926852986
14251731 8 18342739611191892152
14573314 32 18273498957190855005
15375462 189 17022893549706762257
17804303 29 18412544344712226049
17834072 33 18187929533531561452
1813 80 17095528374522399886
200 152 14996275903765554932
20281475 54 18114168740295352938
20645477 70 16845293792048744518
23175994 123 17346321518062371745
23402539 116 18114175337285783645
23557571 272 18338805494385097588
23559900 14 18270695151343771846
23622692 88 17967535666956214565
3004659 81 18410578354061924310
4214541 1 18410573993989474601
5104073 3 18335420213646333448
77779 3 18410293648483609256

> <PUBCHEM_SHAPE_MULTIPOLES>
317.35
11.41
1.53
1.04
6.7
0.23
-0.03
0.42
-1.28
-1.14
0.15
0.83
-0.1
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.46

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044722: 2-[(3-aminophenyl)sulphonyl] hydrogensulphate

Structure for CHEM044722: 2-[(3-aminophenyl)sulphonyl] hydrogensulphate