ContaminantDB: Showing structure for CHEM009216: 3-Trichlorosilylpropionitrile

14061
  -OEChem-10091917003D

12 11  0     0  0  0  0  0  0999 V2000
    2.7167    1.6810   -0.0974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.9248    1.7145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.1522   -1.5527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    0.0668   -0.0018 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.3562   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.5827   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -0.5622    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -0.0475   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.1594   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    1.2774    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -1.1600    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.2402   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14061

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.37
2 -0.37
3 -0.37
4 1.19
5 -0.56
6 -0.08
7 0.2
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <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>
000036ED00000001

> <PUBCHEM_MMFF94_ENERGY>
2.5234

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17967816033367087191
14390081 3 18260830427423983005
170605 34 18337393854419540788
20671657 53 17772497615383101262
20711985 344 18048328746894365436
23235685 24 18060133280013465340
23380061 81 18130239176598390281
23552333 60 18407757028050989560
23552423 10 17987530229276252223
23552449 11 18334005069361807906
3248919 1 18130782356885815791
5084963 1 17631740356760545971

> <PUBCHEM_SHAPE_MULTIPOLES>
183.48
5.11
1.39
1.35
5.87
0.26
-0.18
1.01
0.07
-1.26
0.13
-1.19
-0.68
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.466

> <PUBCHEM_SHAPE_VOLUME>
127.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009216: 3-Trichlorosilylpropionitrile

Structure for CHEM009216: 3-Trichlorosilylpropionitrile