ContaminantDB: Showing structure for CHEM017732: 4-Cyanobenzoic acid

12087
  -OEChem-10091912503D

16 16  0     0  0  0  0  0  0999 V2000
    3.1126   -1.2010    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    1.0655   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -0.0249   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.0351   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -1.1804   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.0051    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    1.2206    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.0511   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.1379   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.1645    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -2.1505   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.1793    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12087

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.63
11 0.48
12 0.15
13 0.15
14 0.15
15 0.15
16 0.5
2 -0.57
3 -0.56
4 0.09
5 -0.15
6 -0.15
7 0.07
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002F3700000001

> <PUBCHEM_MMFF94_ENERGY>
25.6765

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411140233908781143
11062470 55 17988925586994239961
11471102 20 18410288108165669077
12032990 46 18409455769194562027
12932764 1 16773784879492205160
14325111 11 18410573972393292705
14993402 34 18272088322680286285
16945 1 18410575097553314021
193761 8 17618222806400835239
20645477 70 18339357474902523215
21293036 1 18408884057481281837
23235685 24 18410851079456737665
23402539 116 18200864119590562349
23402655 69 18267567028621658685
23463225 33 18337108969164885610
23552423 10 18260550026394785662
2748010 2 18050568739869009293
369184 2 18411980260755465746
5084963 1 18342737364966155488
528886 8 18411977000690782355
53812653 166 18271238443099743832

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.58
1.35
0.59
1.75
0.01
0
0.03
0
-0.46
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.413

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017732: 4-Cyanobenzoic acid

Structure for CHEM017732: 4-Cyanobenzoic acid