ContaminantDB: Showing structure for CHEM044293: cyclohexanecarbonitrile

69834
  -OEChem-10101915403D

19 19  0     0  0  0  0  0  0999 V2000
   -2.5547    0.0000   -0.8572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.0002    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.2672    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.2668    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.2619   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.2621   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.0003   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    0.0000   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.0004    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -2.1620    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -1.3504    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    1.3497    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    2.1615    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.3416   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -2.1433   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    2.1439   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    1.3417   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.0004    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    0.0006   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.2
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000110CA00000001

> <PUBCHEM_MMFF94_ENERGY>
1.6327

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17177179435072028096
14128692 85 17560797749159811799
18185500 45 18199476454222298290
21040471 1 18116712013590161632
23552449 11 13758059836215848799
29004967 10 18202006524977654003
5084963 1 17897176916265342267

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.53
1.43
1.03
1.08
0
0.08
0
-1.05
-0.54
0.14
0.16
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.352

> <PUBCHEM_SHAPE_VOLUME>
93.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044293: cyclohexanecarbonitrile

Structure for CHEM044293: cyclohexanecarbonitrile