ContaminantDB: Showing structure for CHEM012836: 1-Butanol, 3-methoxy-3-methyl-

62118
  -OEChem-10091912593D

22 21  0     0  0  0  0  0  0999 V2000
    1.0768   -0.7029    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.1534   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.4009   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    0.1857   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    1.6695    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.4629   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.0661    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.9288    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -0.6709   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.0411   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.5879    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.8328    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.5547    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.4350   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    0.3204   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.2872   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.7723    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    0.9839    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -1.9798   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -2.2264   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.7003    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -0.2238    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  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  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62118

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
4
11
7
6
13
15
3
16
10
5
14
18
1
9
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
22 0.4
3 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F2A600000002

> <PUBCHEM_MMFF94_ENERGY>
25.2842

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18341894113084373757
137420 1 9639012600921025166
14128692 85 18118411648277083086
20711978 78 18338779144554715743
21040471 1 18046346598043735500
23552449 11 18340192025670712323
24536 1 17458333135539200765
29004967 10 18338507530627750738
5943 1 12873116145932434796

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.8
1.57
1.01
2.66
0.39
-0.1
0.11
-0.48
-0.86
0.42
-0.35
-0.15
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.013

> <PUBCHEM_SHAPE_VOLUME>
99.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012836: 1-Butanol, 3-methoxy-3-methyl-

Structure for CHEM012836: 1-Butanol, 3-methoxy-3-methyl-