ContaminantDB: Showing structure for CHEM014925: 3,3-Dimethyl-2-butanone

6416
  -OEChem-10091910433D

19 18  0     0  0  0  0  0  0999 V2000
   -1.4085    1.2701    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.8193   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.8061    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.3292   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.1490    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -1.0773    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.8463   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.3362   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.8788   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -1.8330    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.3144    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.8634    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.9183    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.9110   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    1.2267   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -0.7684    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -1.6298   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -1.7153    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6416

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
4 2 3 4 5 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>
0000191000000001

> <PUBCHEM_MMFF94_ENERGY>
14.4515

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9470987497274944478
16714656 1 17697885026499108900
20096714 4 18336268955029101049
21040471 1 17978510832441029933
24536 1 18059571352188407377
29004967 10 17914917527837195555
5084963 1 18191868035890881924
5943 1 14422917140036242094

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.07
1.4
1.07
0.72
0.3
0.01
-0.01
-0.03
-0.03
0
-0.44
-0.43
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.059

> <PUBCHEM_SHAPE_VOLUME>
89.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014925: 3,3-Dimethyl-2-butanone

Structure for CHEM014925: 3,3-Dimethyl-2-butanone