ContaminantDB: Showing structure for CHEM012204: 1,3-Dino2 2-Cl 5-Cf3 benzene

9809
  -OEChem-10091910203D

19 19  0     0  0  0  0  0  0999 V2000
    3.1732    0.0014    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    1.2515   -0.0012 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -0.6279   -1.0838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.6290    1.0906 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -3.5136   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7236    3.5143   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.4793   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    2.4809   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.4637   -0.0008 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4077    2.4647   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.2081   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.2078   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.2083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.0006   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.0001   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.1363    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -2.1315   -0.0006 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 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  4   5  -1   6  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9809

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.91
11 -0.14
12 -0.15
13 -0.15
14 0.13
15 0.13
16 0.18
17 1.16
18 0.15
19 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
6 11 12 13 14 15 16 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>
0000265100000001

> <PUBCHEM_MMFF94_ENERGY>
62.4119

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338237188190395045
10967382 1 18410855503346873092
11471102 20 18337668625047014223
116883 192 17620751687307792903
12553582 1 18122627145740762815
13140716 1 18194403518077833314
13380535 76 18052816137573461196
14251717 144 18411410739344021095
14648413 74 18335702724142548529
14790565 3 18338252526036509076
15442244 35 18124878954413213281
15490181 7 17976831105107165994
15490181 8 18052248789494433462
16945 1 18410855481692753507
18186145 218 18198915887986581181
193761 8 17762337320377874182
19591789 44 18121511416411130322
20645477 70 18335127727064415655
21041028 32 18121513349156735993
21524375 3 18044930427035635000
21639500 275 18337938099800710573
2334 1 17906171011595923078
23388829 49 18270956847636900352
23419403 2 17390467910866270046
23552423 10 18413666924693653951
23557571 272 17407680610907647790
23598291 2 18059857238412938607
25 1 18335422404142833756
257057 1 17978217275494559774
2748010 2 18123461679397511870
3071541 12 18411422803912566524
3071541 250 18267317434358718406
3091708 16 9257148488815473002
352729 6 17834676380459686816
54173680 148 17257372938546179122
7364860 26 18411419505319355593
7832392 63 18197216953980754673
81228 2 17545037104668782048

> <PUBCHEM_SHAPE_MULTIPOLES>
296.46
4.79
3.55
0.67
3.19
0.07
0
0
0
-2.84
0
0.34
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.923

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012204: 1,3-Dino2 2-Cl 5-Cf3 benzene

Structure for CHEM012204: 1,3-Dino2 2-Cl 5-Cf3 benzene