ContaminantDB: Showing structure for CHEM020569: 4-Hydroxybenzonitrile

13019
  -OEChem-10091914583D

14 14  0     0  0  0  0  0  0999 V2000
    3.2065   -0.0002   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -0.0001   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.0001    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.2080    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    2.1580    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -0.9206   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  3  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13019

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.56
3 0.08
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 donor
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>
2

> <PUBCHEM_CONFORMER_ID>
000032DB00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5392

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709213820299
11062470 55 16877944931853754365
14325111 11 18410855507673566849
16945 1 18410573985204198662
193761 8 17618221706804765956
21040471 1 18194683897837915520
23235685 24 18410569604437816008
23402655 69 18267568127996136397
23552423 10 18045509607797230790
2748010 2 18122347049358220844
29004967 10 18334299751278551329
5084963 1 18343865515214483985

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
4.08
1.29
0.6
1.68
0
0
0
0
-0.31
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.18

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020569: 4-Hydroxybenzonitrile

Structure for CHEM020569: 4-Hydroxybenzonitrile