ContaminantDB: Showing structure for CHEM013169: 1,3-Dicyanobenzene

12276
  -OEChem-10091910313D

14 14  0     0  0  0  0  0  0999 V2000
   -3.4525   -1.3109   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -1.3109   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0170    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0169    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.7145    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.3779    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3781   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.0755   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.7307   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.7305   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8033    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.9358   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.9361   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    3.1615   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2 10  3  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12276

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.48
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.56
3 0.07
4 0.07
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002FF400000001

> <PUBCHEM_MMFF94_ENERGY>
15.8005

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341317917029760042
12032990 46 18410577283686711235
14128692 85 18408328778323711364
161256 15 18338512049033858532
20645477 70 18192986239707233063
20871998 184 18130221541314967102
20871998 22 18271817791101255054
21040471 1 17041761465645194369
23552423 10 18259989262294822964
241688 4 18408885105226864728
2748010 2 18410844465028117684

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.37
1.89
0.6
0
0.82
0
-3.22
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.347

> <PUBCHEM_SHAPE_VOLUME>
107

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013169: 1,3-Dicyanobenzene

Structure for CHEM013169: 1,3-Dicyanobenzene