ContaminantDB: Showing structure for CHEM020578: 2,3-Dichloro-5,6-dicyano-p-benzoquinone

91759534
  -OEChem-10091914583D

16 16  0     0  0  0  0  0  0999 V2000
    3.1921    1.6135    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -1.6128   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -2.6665   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    2.6664   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.6715    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.4376   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.6682    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    0.6685    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.4196    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.4188    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0466    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468    2.0470   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -2.6027   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544    2.6041   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91759534

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 0.15
11 -0.06
12 -0.06
13 -0.18
14 -0.18
15 0.18
16 0.18
2 -0.14
3 -0.57
4 -0.57
5 0.08
6 0.08
7 0.54
8 0.54
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 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>
057823AE00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3448

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050285868996259393
11206711 2 18337960119987442781
13140716 1 18410852118933717298
13380535 21 18411428297117715812
13380535 220 18335424560142459516
13380535 76 18196367009806826239
13897977 150 18338795620007259756
14790565 3 17832728024797968225
14911166 2 18123472678835085436
16945 1 18410856547118845573
193761 8 18410575089016068487
20510252 161 18127695035361829480
20511035 2 18200580424263413534
20588541 1 18052820251946402390
21501502 16 18409730664027914247
2334 1 18410855494725264004
23402539 116 18053936531115842366
23463225 33 18408321060393964026
23526114 1 18410857663699579348
23552423 10 18334014990736378526
23559900 14 18198908012129721622
241688 4 18410293579832646082
2748010 2 18411418410303129326
528886 8 18267297630005787290
53812653 8 18192155021284090844
54173680 148 18338518525802349419

> <PUBCHEM_SHAPE_MULTIPOLES>
280.11
4.81
3.12
0.61
0.32
0
0
0
0
-0.63
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.783

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020578: 2,3-Dichloro-5,6-dicyano-p-benzoquinone

Structure for CHEM020578: 2,3-Dichloro-5,6-dicyano-p-benzoquinone