ContaminantDB: Showing structure for CHEM013156: 4-Chlorobenzonitrile

12163
  -OEChem-10091910313D

13 13  0     0  0  0  0  0  0999 V2000
    3.5262   -0.0001    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    0.0001    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -2.1578   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    2.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    2.1570   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  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
  5  7  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
12163

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.56
3 0.07
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.18
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002F8300000001

> <PUBCHEM_MMFF94_ENERGY>
15.2707

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709240194074
11062470 55 18409166610278544817
12032990 46 18410582777081699662
14325111 11 18410856602673975489
15310529 11 16588293978199778152
16945 1 18410575089074090758
193761 8 17690279305227338468
21040471 1 18194683893506031460
21293036 1 18408890646050752324
23235685 24 18410569600174471240
23402655 69 18195791996023727917
23552423 10 18045507400252651374
2748010 2 18122345949872966820
29004967 10 18334299751315461601
5084963 1 18343865515198659728
528886 8 18411976979173786802

> <PUBCHEM_SHAPE_MULTIPOLES>
182.1
4.65
1.27
0.61
0.72
0
0
0
0
-0.23
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.621

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013156: 4-Chlorobenzonitrile

Structure for CHEM013156: 4-Chlorobenzonitrile