ContaminantDB: Showing structure for CHEM015690: N,N,4-Trimethylaniline

7471
  -OEChem-10091910573D

23 23  0     0  0  0  0  0  0999 V2000
    2.1055    0.0013   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.0007   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.0002    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    1.1903   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.1893    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.1899   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.1898    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.1755    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.1772   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -0.0012    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    2.1317   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.1308    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    2.1221   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -2.1230    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.6239    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.9244   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    0.9230    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.9162    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.9258   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -1.6371   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -0.7747    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.9576    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.1859   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.84
10 0.14
11 0.15
12 0.15
13 0.15
14 0.15
2 0.1
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 2 3 4 5 6 7 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>
00001D2F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5581

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412548712741367295
10857977 72 18260826046425336065
12032990 46 18335710442161985955
12524768 44 18410291436617578334
12897270 3 18336263453191585375
12932764 1 17821723910103936202
14325111 11 18411136931015756905
16945 1 18113900459426312325
19026448 5 16845573115109656711
193761 8 17543910105561502221
19973954 147 18412827967162294968
20201158 50 18342740693692689686
20871998 184 18127415763766586535
21040471 1 18334575702784874868
23235685 24 18408598175952547385
23402655 69 18192409907062778093
23552423 10 18187368748447411542
2748010 2 18336551641223499495
369184 2 18273494576303094465
5084963 1 18337394846388031696

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.82
1.47
0.66
0.17
0
0
0
0.01
-0.43
0
-0.08
0
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.713

> <PUBCHEM_SHAPE_VOLUME>
119.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015690: N,N,4-Trimethylaniline

Structure for CHEM015690: N,N,4-Trimethylaniline