ContaminantDB: Showing structure for CHEM020584: 4-Anisonitrile

70129
  -OEChem-10091914583D

17 17  0     0  0  0  0  0  0999 V2000
    2.7922    0.4210    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.2823    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.2782   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.4069   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.9958   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0126   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.2615   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.1413   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.7743    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1613    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    2.4019    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.9140   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.1408   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.3619   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.3621    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.4741    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70129

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.48
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.56
3 0.08
4 -0.15
5 -0.15
6 0.07
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000111F100000001

> <PUBCHEM_MMFF94_ENERGY>
28.8632

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413392046454458943
11062470 55 11384115245430323195
12032990 46 18410017627988939283
14325111 11 18410855468744561089
16945 1 18410573993746679972
193761 8 17689997834403235271
20201158 50 18335140886401150875
21040471 1 18050286165470504005
21293036 1 18333453157458506684
23235685 24 18410569604295358727
23402539 116 18201428164686797646
23402655 69 18194663901483484189
23552423 10 18116995700749232406
2748010 2 18123469375778439862
29004967 10 18334861623348194625
369184 2 15195562377768055590
5084963 1 18342176656843374264

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.18
1.31
0.6
0.6
0.22
0
-1.18
0
-0.22
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.161

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020584: 4-Anisonitrile

Structure for CHEM020584: 4-Anisonitrile