ContaminantDB: Showing structure for CHEM012547: Oxazolidine, 4,4-dimethyl-

62010
  -OEChem-10091910243D

18 18  0     0  0  0  0  0  0999 V2000
   -1.5950   -0.6870    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.1592   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.0112   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.1615   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -0.0900   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    0.0528    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.7376   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -1.4032   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.0747    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.2975   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.7771   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.9921   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -0.1222   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.9408    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.0857    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.8276    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.1769    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    1.0593   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 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>
62010

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
10 0.36
2 -0.9
3 0.27
4 0.28
7 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F23A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.9844

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14821995317791971960
16714656 1 18338248106018321574
20096714 4 17967823721021034460
21040471 1 18194393395035231501
24536 1 18201144555180003269
29004967 10 18265917897669030914
5943 1 13809759770359311658

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.04
1.1
1.06
0.04
0.1
-0.14
0.08
0.26
-0.04
-0.12
0.27
-0.22
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
257.102

> <PUBCHEM_SHAPE_VOLUME>
82.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012547: Oxazolidine, 4,4-dimethyl-

Structure for CHEM012547: Oxazolidine, 4,4-dimethyl-