ContaminantDB: Showing structure for CHEM044931: Main component 6 (isomer): asym. 1:2 Cr(III)-complex of: A: 3-hydroxy-4-(2-hydroxy-naphthalene-1-ylazo)naphthalene-1-sulfonic acid, Na-salt and B: 1-[2-hydroxy-5-(4-methoxy-phenylazo)phenylazo]naphthalene-2-ol; Main component 8 (isomer): asym. 1:2 Cr-comp

17341
  -OEChem-10101916033D

42 45  0     0  0  0  0  0  0999 V2000
    5.0720   -1.3505   -0.2848 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.4615    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -0.9915    1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -2.7975   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -0.5183   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    2.9327   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.1789    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895    0.2924   -0.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.5425    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    0.8910    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.8138   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.1272    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.8121    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -1.4695    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    1.5604   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.2472    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -0.4197   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.0708    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.5983   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.9027    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    3.2454    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.9407   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    1.2857    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -1.7760   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -1.0884    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    2.2837   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160   -2.7739   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -2.4308    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -2.8673    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    1.3788   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    2.5603    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    3.6810   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    4.2903    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526    1.5768    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.0894   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8684   -0.8434    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    3.3274    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -3.8190   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017   -3.2082    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -2.0759    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.4461    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    2.5476   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 27  1  0  0  0  0
 24 35  1  0  0  0  0
 25 28  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17341

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.49
11 -0.01
12 0.18
13 -0.15
14 0.08
15 -0.15
16 -0.15
19 0.18
2 -0.53
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.45
41 0.5
42 0.45
5 -0.65
6 -0.53
7 -0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
4 1 3 4 5 anion
6 17 18 19 22 23 26 rings
6 17 18 24 25 27 28 rings
6 9 10 11 12 13 14 rings
6 9 10 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000043BD00000001

> <PUBCHEM_MMFF94_ENERGY>
86.1047

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.855

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411980295600741199
11405975 8 18413108355353881497
12107183 9 18197787596347360201
12107698 1 18412543227968403919
12166972 35 17968385537936715134
12403259 226 18409726266166584636
12788726 201 17274551915068416889
13167823 11 18411416237176472847
13782708 43 17894912906049902658
13944108 23 16313281630338530701
14341114 176 18411422830099049729
14347332 77 18410853269985010767
14955137 171 17988642956887552620
15183329 4 18410295804594257982
15196674 1 18410574015511725273
15927050 60 16538209372878039821
17492 89 18411135874475167463
17844677 252 18412269449604339801
17909252 39 18272657831423295466
1813 80 17240759627494285645
18681886 176 18342731919222301266
19591789 44 18410854394986828397
20028762 73 18343579668093753566
21065198 57 18411417298144099821
21133410 171 17401426893559399459
21267235 1 18409736179557472963
21709351 56 18411693271040799415
21792934 111 18411695505341814569
221357 26 18411419526799525391
221490 88 18410295843159111106
22393880 68 18261103050377943197
23522609 53 18044123209703289444
23559900 14 18340477907458117473
249057 3 18338515236458839429
3004659 81 18335424565186506486
335352 9 18339360756178247293
338550 245 18336265733977501316
350125 39 18410012147605161005
4073 2 18187088407125867634
4214541 1 18411136918526454953
5104073 3 18413669127785362009
59755656 215 18265900340117278524
6287921 2 18188775075285559869
6823239 73 18341607105799474016
7495541 125 18335422365814974294
9709674 26 18335986479599226315

> <PUBCHEM_SHAPE_MULTIPOLES>
540.77
14.1
3.71
0.74
1.87
0.95
0.02
-5.3
0.69
-0.43
0.03
-0.46
-0.07
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1206.091

> <PUBCHEM_SHAPE_VOLUME>
288

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044931: Main component 6 (isomer): asym. 1:2 Cr(III)-complex of: A: 3-hydroxy-4-(2-hydroxy-naphthalene-1-ylazo)naphthalene-1-sulfonic acid, Na-salt and B: 1-[2-hydroxy-5-(4-methoxy-phenylazo)phenylazo]naphthalene-2-ol; Main component 8 (isomer): asym. 1:2 Cr-comp

Structure for CHEM044931: Main component 6 (isomer): asym. 1:2 Cr(III)-complex of: A: 3-hydroxy-4-(2-hydroxy-naphthalene-1-ylazo)naphthalene-1-sulfonic acid, Na-salt and B: 1-[2-hydroxy-5-(4-methoxy-phenylazo)phenylazo]naphthalene-2-ol; Main component 8 (isomer): asym. 1:2 Cr-comp