ContaminantDB: Showing structure for CHEM044318: p-(dimethoxymethyl)anisole

75140
  -OEChem-10101915413D

27 27  0     0  0  0  0  0  0999 V2000
   -2.4642    1.3219    0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -0.9018   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0189    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -0.0169    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -0.0297    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.3884    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    0.3664   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.0071    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.3762    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.3784   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    1.4426    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -2.2436   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    0.4212   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.3659    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.6890    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.6575   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -0.6666    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    0.6867   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    1.0641    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    0.9119   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.5026   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -2.3545   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -2.8701   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.5989    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    0.3718   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.4604   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -0.2676   -1.7981 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  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  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
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
7
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 0.28
12 0.28
13 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.56
3 -0.36
4 -0.14
5 0.7
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001258400000001

> <PUBCHEM_MMFF94_ENERGY>
46.5382

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16008752398642072068
11543360 7 18270690899594796988
12032990 46 15267072458107455580
12138202 97 17989483005124710415
124424 183 16988843852301019078
12491281 212 18260269654871086440
12500047 106 18273491256282968231
12716758 59 18130784551487646579
12932764 1 18335693949128717456
14993402 34 18336538353064099845
15219456 202 17059764632672253257
15279307 12 18334006168873981603
15309172 13 16225768514484648656
15775835 57 18186522072843744089
16945 1 18338504283606049176
18186145 218 16805326608845826406
18534176 82 17846501434943323465
19026448 4 17917429860868040712
19026448 5 18408319999763862658
20201158 50 16343706508277905189
20279233 1 16630521834734989166
20645477 56 18342741805793904673
20645477 70 15626226788827770852
20715346 28 16916489471580322938
20871999 31 18272649086532316175
21061003 4 16199881681466426715
23402539 116 18131343073646569749
23557571 272 18059286690314568384
23559900 14 17918274234675387482
25 1 16916229836944997905
2748010 2 14834690695768922960
276578 36 18198908007364775195
53748568 43 18186516600970922123
633830 44 17603313652493870686
77492 1 18041268920208039131

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.35
1.39
1.21
2.05
0.47
-0.2
-1.92
1.16
-1.69
0.28
0.41
0.22
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.437

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044318: p-(dimethoxymethyl)anisole

Structure for CHEM044318: p-(dimethoxymethyl)anisole