ContaminantDB: Showing structure for CHEM043282: 4,4-dimethyl-1,2-oxazolidin-3-one

642151
  -OEChem-10101915003D

17 17  0     0  0  0  0  0  0999 V2000
    1.7066   -0.7644   -0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    2.0327    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.6282    0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -0.3917   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -1.3022   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.9223   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.7552    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.3698   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -2.3414   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.2824   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.0365    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -1.7514    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.7507    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -1.3650   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    0.3194   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.0346   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.2593    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642151

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.32
17 0.37
2 -0.57
3 -0.39
4 0.06
5 0.28
6 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
5 1 3 4 5 6 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009CC6700000001

> <PUBCHEM_MMFF94_ENERGY>
19.035

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12653859366593504947
137420 1 16961777402056310515
21040471 1 17187274115766992669
29004967 10 18338517542302110059
5943 1 7900523123515446003

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
1.8
1.55
1.02
0.07
0.58
-0.28
-0.25
0.2
-0.3
0.07
0.51
-0.22
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.411

> <PUBCHEM_SHAPE_VOLUME>
90.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043282: 4,4-dimethyl-1,2-oxazolidin-3-one

Structure for CHEM043282: 4,4-dimethyl-1,2-oxazolidin-3-one