ContaminantDB: Showing structure for CHEM013650: 1,4-Bis(methoxymethyl)benzene

81239
  -OEChem-10091910343D

26 26  0     0  0  0  0  0  0999 V2000
   -3.3081    0.0017   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.0018   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -0.0010    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.0009    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2071    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.2071    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.2090    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.2089    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -0.0009    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.0009    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    0.0020   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.0019   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    2.1548    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    2.1548    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -2.1567    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -2.1565    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -0.8884    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    0.8847    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.8846    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.8885    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442   -0.8961   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    0.0041   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    0.8986   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    0.0040   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -0.8963   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    0.8983   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 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
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
6
7
1
4
9
3
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.42
11 0.28
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.56
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
00013D5700000002

> <PUBCHEM_MMFF94_ENERGY>
31.692

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16008749104180486585
11206711 2 18338233769507625769
11401426 45 18340476829014942880
11769659 78 15697997426988218876
12032990 46 18200880672510714995
12119455 92 14851601107294784770
12138202 97 17748829639563282171
12670543 26 18338798905472319924
13705890 14 16415477164304239144
13760787 19 16950280723708366731
13760787 5 18261960652109516482
14350558 41 15554451820321825580
14911166 2 18410856576819658772
14943859 89 16008748013369706121
14993402 34 18410855468718096415
16945 1 18410856563934757338
18186145 218 18411694413607822329
187816 3 18411140233834921634
200 152 16702305641782339470
20645476 183 17603872251339829914
21119208 17 17894355484067121982
21293036 1 18409166618863113700
21501502 16 18120652422735379961
21637258 2 15697709329177212900
22485316 2 16630530596499824100
22713019 99 17989488532394400262
23402539 116 18130229263882527292
23402655 69 18263911177980881781
23559900 14 18339651131191994356
2748010 2 18122625230005338563
3071541 37 18114456764897035179
4047638 21 15068620457121153601
449060 50 13623529047859674315
4990 188 18202562877956221831
76465 3 17417814972715347862

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.84
1.11
1.02
0
0
0.2
0
4.48
0
-0.23
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.11

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013650: 1,4-Bis(methoxymethyl)benzene

Structure for CHEM013650: 1,4-Bis(methoxymethyl)benzene