ContaminantDB: Showing structure for CHEM008433: 4-Chlorophenyl-4-nitrophenyl ether

15786
  -OEChem-10091916423D

25 26  0     0  0  0  0  0  0999 V2000
    5.4928    1.7726   -0.3211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -1.6615    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.2709   -0.7051 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4344    1.8310    0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.7838   -0.0015 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4660   -1.0640    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.8515    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -1.6174   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.1014    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    0.1596    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -1.0056   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    0.7131    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.1301   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.0452    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    0.9459   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.2295    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.7663   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -2.5248   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.5415    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.4647   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    1.6170    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.2744   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -1.8197    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    1.7143   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -0.3811    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
15786

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.17
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.52
4 -0.52
5 0.91
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 6 8 9 10 11 12 rings
6 7 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>
00003DAA00000001

> <PUBCHEM_MMFF94_ENERGY>
58.1186

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17749112205582608508
10366900 7 15841558483095269278
10498660 4 18060423533993142936
11046707 91 8646777681172636654
11089746 13 18411977005777254740
11640471 11 18335991942813256102
12236239 1 18408599270910920422
12403814 3 18114176420108243837
12633257 1 15357982317011966500
13675066 3 15647052642553122023
1420 369 8935006962387503112
14739800 52 18129081477392343256
14897335 6 18412545396636633926
15188451 53 14129634315077381241
15342168 16 17749680687337804582
15375358 24 16774071873517722042
15775835 57 18408887347484181302
1813 80 11023837218401093914
18186145 218 17822007592847279010
19049666 15 15142340470139077346
19784866 240 10952059961057614904
20279233 1 16200431377382855118
20645476 183 18342174505233947543
20645477 56 18202004351966847255
20871999 31 17489299841327649327
212847 35 18412822478394317176
21713013 43 13686292465686833681
22854114 59 16153428341695121771
23402539 116 18131626816238950998
23402655 69 18343022203123850388
23557571 272 17632018670631076430
23559900 14 17775286024269216366
23596394 208 15410902825263702948
2838139 119 17699561748274582256
2871803 45 13039189191015827076
296302 2 18335138708736472790
328317 168 18342739623892275101
3472631 163 18343587364548086204
351380 180 17240760675170802477
351380 3 9871749096179201309
4028521 119 17917997173965006736
42 15 11674876697343829072
4340502 62 17458633281276882835
465052 167 9150879616571300113
474 4 18041000669678238856
4990 188 16343980291189832091
5104073 3 18040711515590050202
633830 44 18408603643515006854
83771 10 10087643693313788666

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
10.63
1.65
1.01
0
0.07
0
6.13
-0.59
0.04
0.02
0.16
0.01
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.384

> <PUBCHEM_SHAPE_VOLUME>
184.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008433: 4-Chlorophenyl-4-nitrophenyl ether

Structure for CHEM008433: 4-Chlorophenyl-4-nitrophenyl ether