ContaminantDB: Showing structure for CHEM008438: 3,5-Dichlorophenyl-4-nitrophenyl ether

134796
  -OEChem-10091916423D

25 26  0     0  0  0  0  0  0999 V2000
    5.3020    1.1124   -1.3198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -3.1479    0.8047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    1.4828    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -0.3587    0.4158 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6385   -1.0124   -1.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.4719   -0.4454 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5902    1.0049    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.6802    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.1215    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.3997   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    0.0277   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    0.6328    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -0.0889   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.6639    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.2432   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.4346   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -1.4726    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -0.9234   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.5919    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    0.3163   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    0.7406    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -0.5502   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -1.0972    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    2.3024   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -1.5542   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
134796

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 7 9 10 11 12 13 rings
6 8 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00020E8C00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7988

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408891758458169504
10498660 4 15140949630910860029
12107183 9 17619072733263494273
12236239 1 18201727245061807188
12553582 1 17775275062847622989
12616999 72 18259981583109484618
12633257 1 11312053227892676244
12730499 353 18113909290079630698
12788726 201 17917440778516736745
13009979 54 17842275866098651634
13167823 11 18343866606542183617
13533116 47 18411136909884039435
13675066 3 14117798024800684713
13760787 19 18343308028660053193
13911987 19 17896905307678330932
13968360 50 18113616794781685034
14576447 43 18342173379999514166
15295992 7 11743831490974496719
15375358 24 16370727040927285292
15375462 189 18272649026165436194
15527383 91 11671782659381885306
15537594 2 18343866636528327255
15653759 3 14764344920881218344
16752209 62 17489014960373248661
16988056 13 15959778329865752062
17804303 29 16558752329796976073
17834072 33 18343867731475760796
17980427 23 12396590701557861442
18186145 218 16153993434868963193
18222031 100 16917055690462928717
19422 9 18271529680510497560
200 152 18408604751268071737
20279233 1 16588029004419035624
20281475 54 18340484448281683800
20645477 70 17968095287787943594
20715895 44 8141271730473581479
21054139 6 18339639048916494358
21618674 57 13398641540852835782
21665062 11 10447920681546645082
22169311 14 12751232623202987388
2255824 54 18341893043437453200
22646028 28 18273493446842863659
2297311 6 16343437158295071080
23184049 59 10375869675703218928
235170 7 17458335334589122727
23557571 272 16370724816118428180
23559900 14 18264205975149890913
23596394 208 17676483908895961954
23598291 2 18198353861973082072
2871803 45 18408323276670928790
3060560 45 18186525440767848732
312423 11 18268998587721938370
33382 64 18335144237066635275
351380 180 15068622725412661900
351380 3 18060700606707509439
465052 167 17917433176662116239
474 4 18197213874758930680
58051976 378 17676491657322672176
602551 16 16271919441455995990
603831 33 18341896268767761016

> <PUBCHEM_SHAPE_MULTIPOLES>
351.58
10.41
1.96
1.25
4.59
1.75
-0.12
0.91
-3.46
-2.69
0.37
0.71
-0.13
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.353

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008438: 3,5-Dichlorophenyl-4-nitrophenyl ether

Structure for CHEM008438: 3,5-Dichlorophenyl-4-nitrophenyl ether