ContaminantDB: Showing structure for CHEM025625: N-Ethylpropionamide

521324
  -OEChem-10012102313D

18 17  0     0  0  0  0  0  0999 V2000
    0.1631   -1.1761   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.9886    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.6447    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.6904   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    0.0405   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -0.8625    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.3256    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    1.0906    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.0959   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.3102   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    1.3478    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.9749    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -1.3370   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.3425    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -1.0749    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.9855   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.1809    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.9514    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521324

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
12 0.37
2 -0.73
3 0.3
4 0.06
5 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 7 hydrophobe

> <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>
0007F46C00000001

> <PUBCHEM_MMFF94_ENERGY>
11.8241

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341039821886427729
14325111 11 18410856559908938336
14390081 3 18272928306334977569
16714656 1 18410575106148477967
20096714 4 18410292510370088208
21040471 1 18410855473139709700
23552423 10 18260551121358258078
29004967 10 15985110716674777732
5084963 1 18334294275216510144
5460574 1 9223232944592186880

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
3.81
1.13
0.59
0.88
0.08
0
0.35
-0.02
-0.27
0
0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.791

> <PUBCHEM_SHAPE_VOLUME>
86.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025625: N-Ethylpropionamide

Structure for CHEM025625: N-Ethylpropionamide