ContaminantDB: Showing structure for CHEM011025: 2-Butanone, 1,1-dichloro-3,3-dimethyl-

31432
  -OEChem-10091912233D

19 18  0     0  0  0  0  0  0999 V2000
    2.3022    1.4611    0.1951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.4623    0.1919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    0.0035   -1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -0.0003    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    1.2482    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.2742    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.0243   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.0006   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -0.0008    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    1.2433    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    2.1602    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.3202    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.1702    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.3104    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.3398    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -0.8500   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    0.0252   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.9169   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.0034    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31432

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.29
3 -0.57
4 0.06
8 0.45
9 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00007AC800000001

> <PUBCHEM_MMFF94_ENERGY>
17.6047

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18186801387435892222
137420 1 10914482879677970959
16945 1 18189049807047038226
20645464 45 17676757734562077952
20653085 51 18116421562474966765
21040471 1 15503200186169049085
21922407 69 18272366520412509034
23552423 10 18272647913753172990
24536 1 18411423907650297625
29004967 10 18186517739263726160
369184 2 18411417315118123865
5084963 1 16415482644645611734

> <PUBCHEM_SHAPE_MULTIPOLES>
183.09
3.38
1.5
1.23
0.75
0.01
0.27
0
-0.11
0.68
-0.42
-0.46
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.631

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011025: 2-Butanone, 1,1-dichloro-3,3-dimethyl-

Structure for CHEM011025: 2-Butanone, 1,1-dichloro-3,3-dimethyl-