ContaminantDB: Showing structure for CHEM009107: 4-Methylbenzonitrile

7724
  -OEChem-10091909443D

16 16  0     0  0  0  0  0  0999 V2000
    3.5499    0.0003    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -1.2081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.2078    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    1.2078   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    0.0005    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.0001   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -2.1557    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    2.1554    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169    0.8766   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -0.8841   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.0093    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -2.1579    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.1577    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7724

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.07
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 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>
00001E2C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.072

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411129264319727312
11062470 55 15195287529619947099
12032990 46 18410864269222468243
14325111 11 18410856521211995680
15310529 11 16515672330132828017
16714656 1 18410855460154535590
16945 1 18410575089074090759
193761 8 17690279305174610433
20871998 184 18129667537599458543
21040471 1 18338516343900537959
21293036 1 18409162225359477005
23235685 24 18410851053676358405
23402655 69 18195508317860669757
23552423 10 18044092586459055924
2748010 2 18122623031113957935
29004967 10 18261118460794434953
369184 2 18411696586802985346
5084963 1 18341892995633390385

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.4
1.27
0.61
1.33
0
0
0
0
-0.26
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.724

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009107: 4-Methylbenzonitrile

Structure for CHEM009107: 4-Methylbenzonitrile