ContaminantDB: Showing structure for CHEM044571: (bromomethyl)cyclobutane

2734658
  -OEChem-10101915513D

15 15  0     0  0  0  0  0  0999 V2000
   -2.7670    0.3859   -0.1843 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.1903   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -0.9679   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.0510    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    0.3846   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.6633    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -0.1119   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.7106   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -1.4285    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    1.1842    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.9999   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    0.5242    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    0.6369   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.7004    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -0.5651    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734658

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0029BA4200000001

> <PUBCHEM_MMFF94_ENERGY>
12.992

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18342454876435451489
20096714 4 18270401727408885632
21040471 1 18338236093095112142
24536 1 17604710113454041991
29004967 10 18408890637249847074
5460574 1 9511463320817647751

> <PUBCHEM_SHAPE_MULTIPOLES>
129.42
3.43
1.09
0.7
2.07
0.03
0
0.42
0.2
-0.2
-0.06
0.09
0
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.723

> <PUBCHEM_SHAPE_VOLUME>
86.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044571: (bromomethyl)cyclobutane

Structure for CHEM044571: (bromomethyl)cyclobutane