ContaminantDB: Showing structure for CHEM026916: 1,2-Dimethoxy-4-methylbenzene

68126
  -OEChem-10012103043D

23 23  0     0  0  0  0  0  0999 V2000
   -0.6128    2.0736   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.1178   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.6794   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    0.8064    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -0.2937    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.6135    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -1.7793   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -1.5865    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.8855   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    3.1426   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -1.2938   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.4277    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -2.7918    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.4866    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.2196   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -0.6854    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.9110   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    3.1433   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    3.1438    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    4.0768   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.8848    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -1.8853   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -0.9675   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68126

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
7
4
6
1
2
3
5
9

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00010A1E00000008

> <PUBCHEM_MMFF94_ENERGY>
45.6895

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761775465340712549
11206711 2 18265897964804795462
12032990 46 18410862065862339694
12423570 1 17319593270938462804
13380535 76 17547279013320594390
16945 1 18050567339720213766
193761 8 17689997834345576774
20871998 184 18201153231172275014
21040471 1 17185877736042005985
23402539 116 18271232863926930150
23552423 10 17972889046779246510
241688 4 18411419470970206112
2748010 2 18411689989527730756
3071541 158 18260824955429939461
7364860 26 18052822742911246573
81228 2 18194409887498645249

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.62
2.77
0.6
0.63
2.71
0
-2.23
0
-0.28
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.718

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026916: 1,2-Dimethoxy-4-methylbenzene

Structure for CHEM026916: 1,2-Dimethoxy-4-methylbenzene