ContaminantDB: Showing structure for CHEM064149: 2-Chloro-N-ethylacetamide

66044
  -OEChem-09222604353D

15 14  0     0  0  0  0  0  0999 V2000
    2.7707    0.2027    0.6986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.2134   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -0.9892   -0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.7077    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    0.7866    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.0106   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.5163   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.2408   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -1.1078    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -1.9604   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    1.3486    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.2122   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.9462    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.6039   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.2156   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  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  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
10 0.37
2 -0.57
3 -0.73
4 0.3
6 0.57
7 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000101FC00000001

> <PUBCHEM_MMFF94_ENERGY>
15.731

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410288150941190840
12897270 3 9583520897417282803
14390081 3 17632576045801103152
16714656 1 18335426729106114685
20096714 4 18337122227950279631
21040471 1 18265062344504878911
23552423 10 18041852718091256542
29004967 10 18334300880886676570
5460574 1 8502376619925820487

> <PUBCHEM_SHAPE_MULTIPOLES>
135.08
3.75
1.09
0.76
0.87
0.08
0.04
0.27
0.87
-0.32
-0.03
0.25
0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.998

> <PUBCHEM_SHAPE_VOLUME>
89.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064149: 2-Chloro-N-ethylacetamide

Structure for CHEM064149: 2-Chloro-N-ethylacetamide