ContaminantDB: Showing structure for CHEM045579: 2-hydroxy-N,N-dimethyl-propanamide

98053
  -OEChem-10101916323D

19 18  0     1  0  0  0  0  0999 V2000
   -2.1892   -0.4249    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -1.6535   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.1640    0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.3928    0.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0344   -0.4592   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.9494   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.5458   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.5771    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.2053    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.5823   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    1.5345   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.1377   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -1.6034   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.4583    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -0.0965   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    1.9432    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    1.6800    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    2.1843   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.6878    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98053

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
19 0.4
2 -0.57
3 -0.66
4 0.34
5 0.57
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00017F0500000001

> <PUBCHEM_MMFF94_ENERGY>
13.6624

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17676494951525600022
20096714 4 18341893025845763512
21040471 1 18340200894688579088
24536 1 17703224139089038904
29004967 10 18270687458935602538
5084963 1 18113908168676402353

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.06
1.43
0.85
0.49
0.09
-0.06
0.16
-0.06
0.27
-0.03
-0.4
0.1
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.251

> <PUBCHEM_SHAPE_VOLUME>
94.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045579: 2-hydroxy-N,N-dimethyl-propanamide

Structure for CHEM045579: 2-hydroxy-N,N-dimethyl-propanamide