ContaminantDB: Showing structure for CHEM006564: 4-METHYL-2,6-DIMETHOXYPHENOL

240925
  -OEChem-09042102183D

24 24  0     0  0  0  0  0  0999 V2000
    2.3949    1.0532   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    1.0530    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.4449    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.7084    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.3841    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.3837   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.0112   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.0109    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0814   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -3.1996    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.2648   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.2649   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -1.6074   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.6070   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -3.5966    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -3.5959    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.5750   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    2.7513    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.3380   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.3384    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    0.9592    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -0.3389    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -0.3375   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    0.9596    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
240925

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.14
11 0.28
12 0.28
13 0.15
14 0.15
18 0.45
2 -0.36
3 -0.53
4 -0.14
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0003AD1D00000002

> <PUBCHEM_MMFF94_ENERGY>
48.0666

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408324376003422841
13380535 76 18410573989446873155
14325111 11 18410855460133624929
14993402 34 18408882970664762413
161256 15 18051983519228682295
16945 1 18410855460128272228
19021347 11 18410290272802974751
193761 8 17762338011487911136
20511035 2 17841430646114058420
20645476 183 17823717411011961702
20645477 70 18195520399402745287
20871998 184 17983865759111431518
21040471 1 18410574032512181414
21501502 16 17906453225455013577
23235685 24 18410568487593481156
2334 1 18410856594005244422
23402539 116 18272078418417175500
23402655 69 18268132181793063005
23463225 33 18334572413156515314
23552423 10 17977670809841664527
241688 4 16897081635224476315
2748010 2 18410583885056739526
366044 4 18410009948587290682
43471831 8 18264487291355093362
528862 383 18189046512701809002
528886 8 18411414012040372921
53812653 166 18342454867549975097
54173680 148 18049161369191337219
7364860 26 18053382093724609702
81228 2 17833537273512909787

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.16
2.61
0.59
0
1.77
0
-1.6
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.828

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006564: 4-METHYL-2,6-DIMETHOXYPHENOL

Structure for CHEM006564: 4-METHYL-2,6-DIMETHOXYPHENOL