ContaminantDB: Showing structure for CHEM008432: 3-Chlorophenyl-4-nitrophenyl ether

16815
  -OEChem-10091916423D

25 26  0     0  0  0  0  0  0999 V2000
    3.2428    2.8139    1.0129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -1.6638    0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    0.4243    0.6627 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3543    1.3541   -1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    0.6379   -0.2192 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3095   -1.1012    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.8637    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -1.3245    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.3015   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.0514   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.7482    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.2748   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    0.4145    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.3638   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.2203    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -0.5582   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.7337   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.9462    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.1295   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -0.9439    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    0.8878   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.7948    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.3691   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -0.9370   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024    1.3500   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
16815

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
4
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
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
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>
000041AF00000001

> <PUBCHEM_MMFF94_ENERGY>
58.0591

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187361025911746645
10608611 8 18337954601165242824
11132069 177 17748827427628451775
11471102 20 18272374166008099334
11543360 7 17917418857072300783
11595378 159 15574708054621774157
12236239 1 16702305633007983486
12500047 106 18259707812961698954
12654215 9 18412547622241680240
12730499 353 18410302405822166819
12892183 10 11963391821427352463
12969540 114 18187629298696936639
13081056 2 18409731755239907205
13134695 92 18201157668511522388
13764800 53 17894916234512049450
14178342 30 17386565902623284434
14250199 8 18131355228155850632
14252887 29 8862943883602076102
14341114 328 14923952279500909180
15295992 7 18335700576632416602
16752209 62 14405190530021305375
18186145 218 18341889688519024399
19862831 5 16630525137222032862
200 152 17131835343529928722
20645476 183 17132109165049043903
20645477 56 18334862744355952763
20645477 70 18130514041689465734
21033648 29 18113896053038390645
212847 35 18259985946922773406
21486144 27 18411132580345618614
221357 26 18271527489935219500
22289505 5 18341612560540042452
22854114 59 18113620079671595471
22892500 29 18342175575012645780
231179 274 18410292519197217810
23402655 69 18131917070070798708
23557571 272 18115319997462498051
23559900 14 17677053438823943118
25 1 18412545422965450946
3060560 45 17917996053680332038
3082319 5 16630808837329289502
3524813 1 18335413565332572044
4028521 119 18336263462050714165
4072396 5 15285627773641376727
474 4 18200588224145894136
495365 180 18131060567803387362
633830 44 18343579633938755903
7808743 9 17750525155476377596
8272917 22 17916877802487945967
90316 7 15574703703703612031

> <PUBCHEM_SHAPE_MULTIPOLES>
329.13
9.28
1.92
1.16
4.42
1.02
0.03
3.83
1.19
-1.87
-0.42
0.44
0.04
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.448

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008432: 3-Chlorophenyl-4-nitrophenyl ether

Structure for CHEM008432: 3-Chlorophenyl-4-nitrophenyl ether