ContaminantDB: Showing structure for CHEM001459: Glutaronitrile

10994
  -OEChem-10171907033D

13 12  0     0  0  0  0  0  0999 V2000
   -3.4273    0.7044   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.7045   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0727    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.7877   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -0.7877   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    0.0469   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.0468   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6901    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7729   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.4617    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.4157   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -1.4160   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.4615    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  3  0  0  0  0
  2  7  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10994

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
4 0.2
5 0.2
6 0.36
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002AF200000001

> <PUBCHEM_MMFF94_ENERGY>
0.8271

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413107259989423753
12932741 1 15697424641554785002
14325111 11 18410573989467770795
14390081 3 18413669114757813689
177051 138 7925909283485122017
21293036 1 16486970717340471469
29004967 10 14562528466228062774
5460574 1 9223230749816451851

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
5.69
0.9
0.59
0
0.08
0
-1.88
-0.04
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.893

> <PUBCHEM_SHAPE_VOLUME>
82.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM001459: Glutaronitrile

Structure for CHEM001459: Glutaronitrile