ContaminantDB: Showing structure for CHEM044014: 3-Chlortoluol

7931
  -OEChem-10101915263D

15 15  0     0  0  0  0  0  0999 V2000
    2.7309   -1.0438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.3852    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -1.0198    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.0079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.1956   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.2614   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    1.7662   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.1316   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.1062    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    1.5143    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -2.1315   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.4332    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.6560   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    2.8509    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.7355   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7931

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.15
14 0.15
15 0.15
2 -0.14
3 -0.15
4 -0.15
5 0.14
6 0.18
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001EFB00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5639

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340753884765809122
14128692 85 18410018749217808446
16714656 1 18194405481051966980
16945 1 18194402186685541312
18185500 45 18408603625954874642
20871998 184 18201434718997081230
21040471 1 17762055437110368480
23552423 10 18259990357648568558
241688 4 18409166593098831881
2748010 2 18410848875943537525
29004967 10 18191306189690892649
5084963 1 18272651259469412690

> <PUBCHEM_SHAPE_MULTIPOLES>
166.51
3.1
1.77
0.62
0.72
0.5
0
-1.63
0
-0.18
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
333.012

> <PUBCHEM_SHAPE_VOLUME>
96.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044014: 3-Chlortoluol

Structure for CHEM044014: 3-Chlortoluol