ContaminantDB: Showing structure for CHEM012823: Methoxycyclopentane

138539
  -OEChem-10091910273D

19 19  0     0  0  0  0  0  0999 V2000
    1.6165   -0.5770    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.2524   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.0749    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.2257    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    1.0264   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -0.4578   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.4114   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.2371   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    1.9394   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    1.1656    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -1.4901    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -2.1610   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.4972   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    1.5625    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -0.7152    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.7008   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    1.3132    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.6543   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.0047    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  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
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138539

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00021D2B00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9804

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268419303722826592
14390081 3 18342736338558921760
16714656 1 18412829100706288735
20096714 4 18266178331442585936
21040471 1 18267022752120052557
23552423 10 18261960643757289774
29004967 10 18337398230753689355
369184 2 15574710322205983908
5460574 1 9439407929860617798

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.99
1.26
0.64
1.51
0.05
-0.01
0.19
-0.08
-0.37
0.06
-0.01
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.533

> <PUBCHEM_SHAPE_VOLUME>
87.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012823: Methoxycyclopentane

Structure for CHEM012823: Methoxycyclopentane