ContaminantDB: Showing structure for CHEM015955: Dichloroacetamide

12694
  -OEChem-10091911093D

9  8  0     0  0  0  0  0  0999 V2000
   -1.4528    1.4602   -0.0284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.4600   -0.0288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    0.0003   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.0003    0.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.0001    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.0001   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.0003    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -0.0005    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -0.0002    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12694

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.57
4 -0.8
5 0.64
6 0.57
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000319600000001

> <PUBCHEM_MMFF94_ENERGY>
6.693

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8717734659876511299
16714656 1 18122377698503307917
20096714 4 17170144506179631205
21040471 1 18193845838234036537
23552449 1 18341600555695032297
24536 1 17346608443067536184
29004967 10 18051414268732622907
5943 1 12966295886256764317

> <PUBCHEM_SHAPE_MULTIPOLES>
116.37
2.1
1.42
0.96
0.31
0
-0.15
0
0.19
-1.12
-0.03
0.36
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
196.916

> <PUBCHEM_SHAPE_VOLUME>
79.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015955: Dichloroacetamide

Structure for CHEM015955: Dichloroacetamide