ContaminantDB: Showing structure for CHEM009346: n-Propyl ether

242828
  -OEChem-10091909493D

18 18  0     0  0  0  0  0  0999 V2000
    3.1627    0.7578    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.9590    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -1.3062   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.7867    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    0.0513   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -1.0218    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    1.3596   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    1.5948   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.9360    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.1934   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.0439   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.2242   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.6131   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.0415   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.7854    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.8784    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    0.7832    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
242828

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.14
11 0.63
12 0.15
13 0.15
14 0.15
18 0.5
2 -0.65
3 -0.57
4 -0.14
5 0.09
6 -0.15
7 0.19
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 5 6 7 8 9 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>
0003B48C00000001

> <PUBCHEM_MMFF94_ENERGY>
27.1214

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411138043217062388
12932764 1 17561077046825388987
14128692 85 18338804394730843126
14325111 11 18410856576835547969
16945 1 18338516468428248261
17990270 104 18409166623195205739
193761 8 17978509728755793120
19973954 147 18409732867720819873
20201158 50 18335137626389019955
20645477 70 18411412883102803895
20871998 22 18127134065588745934
21040471 1 18194401327734312612
23235685 24 18336540620590567008
23402655 69 18341035330221412229
23552423 10 18261396619782203246
241688 4 18120376462749988904
2748010 2 18338233765106702406
29004967 10 18408044026086435385
5084963 1 18128823125632953273
528886 8 18411414020698957209
53812653 166 18343578577234707744
63268167 104 18412267216010388497

> <PUBCHEM_SHAPE_MULTIPOLES>
207.36
4.27
1.81
0.59
1.37
0.15
0
0.62
0
-0.62
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.506

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009346: n-Propyl ether

Structure for CHEM009346: n-Propyl ether