ContaminantDB: Showing structure for CHEM014554: Benzenesulfonic acid, 3-[2-[4-[2-(2-ethoxy-5-methylphenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)

109637
  -OEChem-10091910403D

33 33  0     0  0  0  0  0  0999 V2000
   -0.3091   -0.2584   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    0.2155    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.0832   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.0052    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    0.1741    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.2146   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    0.1317    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -0.0620   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -0.1391   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    0.0966    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    1.0994   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -1.2641   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    1.2187   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.1447    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.2248    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.0748   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    0.6518   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.7362    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.9893    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    1.1548    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -0.5764    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.5155   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.2237   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    0.3163    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    0.8951   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004   -0.8465   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    1.9722   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -2.2304   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    2.1909   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.0267    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -0.5091    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    1.2156    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    0.0699   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109637

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
65
16
75
45
10
64
66
48
23
42
14
40
36
12
15
3
7
74
24
9
41
63
68
27
51
19
71
37
8
2
44
28
35
4
70
69
60
5
17
46
72
20
21
58
55
11
25
26
43
32
61
38
18
49
6
53
29
30
57
13
52
59
67
22
39
73
50
34
54
56
33
31
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
2 -0.57
27 0.15
28 0.15
29 0.15
30 0.15
6 0.06
8 0.66
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001AC4500000001

> <PUBCHEM_MMFF94_ENERGY>
27.6696

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18411428328237145643
11315181 36 17676489462156670589
11401426 45 14692569922838029160
12091667 2 18202560687976497022
12236239 1 17095245825935499701
13288520 33 8358254843918596329
13533116 47 17846217701595147718
13668630 136 14057002711223198952
13862211 1 14490187211655306528
14123238 8 16660642951857348778
1420 363 14996283613511380770
14251718 22 8358259250581487296
14251764 46 16487254374355721406
14350574 20 14273458093452680174
15048467 5 17632580439473597121
15242439 84 9367342630878207854
15501527 16 18273494580898820064
15716309 27 17022619776144223554
17834072 33 17676490570975521444
17834072 8 12319735856039652330
17834076 25 15770057229040237344
187816 3 10159697989101481703
200 152 14418130725354872461
20281389 69 18060416907212111176
20645477 56 18343860009039945917
20645477 70 16558478474424461342
220451 1 18333449846677369130
2297311 6 18336837415636462644
23035841 295 15140681388364573113
23402539 116 17821723953032653310
23536379 177 18334011675617530296
3545911 37 18343584027864372942
42788 4 18411135844900584532
5104073 3 18191028906581300795
542803 24 17917991681213421096

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.69
1.01
0.91
19.93
0.01
-0.03
-0.85
-3.39
-1.16
0.06
-0.04
-0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.666

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014554: Benzenesulfonic acid, 3-[2-[4-[2-(2-ethoxy-5-methylphenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)

Structure for CHEM014554: Benzenesulfonic acid, 3-[2-[4-[2-(2-ethoxy-5-methylphenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1)