ContaminantDB: Showing structure for CHEM014601: Pyridine, 2-chloro-5-(trichloromethyl)-

50293
  -OEChem-10091910403D

14 14  0     0  0  0  0  0  0999 V2000
    2.5889   -0.8049   -1.4652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    1.6719    0.0065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -0.8188    1.4614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.0790    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    1.1852    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.0166   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.0226    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.2267   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    1.1509    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.2323   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.0104   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -2.1761   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.1430    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -2.1712   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50293

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 -0.15
11 0.49
12 0.15
13 0.15
14 0.15
2 -0.29
3 -0.29
4 -0.18
5 -0.62
6 -0.14
7 1.01
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000C47500000001

> <PUBCHEM_MMFF94_ENERGY>
24.4726

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18340498824028009063
12524768 44 18341335581982373988
12932764 1 18040154015396251781
14325111 11 18410855477724898785
14344429 50 18334011683869900044
15310529 11 16732985310289558463
15775835 57 18113619001682335300
16945 1 18338798918541993607
170605 34 18337112388270212996
18186145 218 18408324371908863821
18522853 295 18410294683428458723
20201158 50 18131078112507661606
20559304 39 18187922829340800682
20645476 183 17531541965306555543
23402655 69 18195509426104585445
23552423 10 18115027548933613996
2748010 2 18266746959538120383
3248919 1 18060698394456213545
369184 2 18113609105871853187
5084963 1 17917437466827834458
7364860 26 18411416207459790066
8030462 33 17822017488419793262

> <PUBCHEM_SHAPE_MULTIPOLES>
228.87
5.47
1.51
1.04
3.15
0.29
0
0.31
0
-0.57
0
-1.08
-0.35
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.925

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014601: Pyridine, 2-chloro-5-(trichloromethyl)-

Structure for CHEM014601: Pyridine, 2-chloro-5-(trichloromethyl)-