ContaminantDB: Showing structure for CHEM013163: Furan, 2-(ethoxymethyl)tetrahydro-

98256
  -OEChem-10101914563D

23 23  0     1  0  0  0  0  0999 V2000
   -0.9913   -1.0263    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.0348   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.3315   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9256    1.1453    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    0.1520   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -1.1424    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    0.7943    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.3501    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.5697   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.3286   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    2.0617   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    1.4182    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    0.3886    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    0.0957   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.2915    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -2.0153   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.7101    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.8375   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.3849    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.2778    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.3012    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.6106    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159   -0.5187   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 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  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98256

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
18
12
11
19
13
9
16
8
17
14
2
4
15
7
3
6

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00017FD000000001

> <PUBCHEM_MMFF94_ENERGY>
13.4537

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14117798011583460497
12932764 1 17312811676465592220
14325111 11 18410573989778831752
190213 19 17894630357510332380
20201158 50 18272371949404210462
20645464 45 17988931054371491927
20871998 184 18200598132461554655
21293036 1 12901549056859343760
23402539 116 17703502234628309109
23552423 10 17969784266280727421
369184 2 16343983619763060737

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.08
1.14
0.65
5.07
0.08
-0.01
1.01
0.06
-0.54
-0.07
0.02
-0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.352

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013163: Furan, 2-(ethoxymethyl)tetrahydro-

Structure for CHEM013163: Furan, 2-(ethoxymethyl)tetrahydro-