ContaminantDB: Showing structure for CHEM004435: 4-Chlorophenyl phenyl ether

23436
  -OEChem-10091907403D

23 24  0     0  0  0  0  0  0999 V2000
    4.7872   -1.1783    0.0940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    1.4003    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.7920    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.5973   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.3115    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    1.3040   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -0.4611   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.8332    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.9240    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.6915   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.4227    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.2836   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    0.0106    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -1.0477   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.7063    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.1709   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -0.6544   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.6560    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.7882    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.0932   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.1045   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.1944    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078   -1.6874   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00005B8C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.9615

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16988841653314700090
11046707 91 18342735208650005587
11543360 7 13984675754011066410
11578080 2 18267840887588021321
11806522 49 18333730217688904280
12236239 1 18411422812760775689
12346177 29 17275094047050882277
124424 183 15913042088749874027
12500047 106 17632011940754693169
12932764 1 18411416232744595861
13288520 33 18342459201747008990
13581323 91 17703791422485120277
13705890 14 16950563289975762224
14144814 61 18272371992411710661
14350574 20 17458355142909472970
14576447 43 18259701203455319354
15375358 24 14979958047165400242
15375462 189 18410293605444155376
15653759 3 16271929324165090211
16945 1 17748821934359972856
17804303 29 17703792535145381051
18186145 218 16877942749910316632
18915474 69 18337390547147127406
19049666 15 15624844659477068429
19422 9 18411706512330001101
200 152 18113897156417139745
20279233 1 15626224615167961453
20281475 54 18342173409790043791
20361792 2 18336536201011223445
20645464 45 15697998539806735047
20645477 70 18114174250548625903
21713013 43 17313099808699932779
221490 88 17823711943333951530
22169311 14 16702296858268413699
22485316 2 18342173379672537993
2255824 54 18263368147627018668
22646028 28 18411134744750945662
232386 152 18131067164324625157
23402539 116 18114741534751503826
23402655 69 18040714736240826956
23463225 33 18341896281394096247
23559900 14 16701758072402581468
296302 2 11959729365206144906
42 15 17917713491438454862
465052 167 18268720587896451295
474 4 17976821209587652604
77492 1 18411706503787760093
83771 10 18409446981522519932

> <PUBCHEM_SHAPE_MULTIPOLES>
284.11
8.09
1.4
1.03
2.01
0.04
-0.02
-3.08
0.24
0.16
-0.15
-0.23
-0.08
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.125

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004435: 4-Chlorophenyl phenyl ether

Structure for CHEM004435: 4-Chlorophenyl phenyl ether