ECMDB: Showing structure for #

650
  -OEChem-09032120403D

12 11  0     0  0  0  0  0  0999 V2000
    1.3283    1.1606    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.1605    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.0780   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.0779   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -1.2385    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.2385    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.8043    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.0595   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.8054   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.8044    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -1.0597   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -1.8054   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.51
4 0.51
5 0.06
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000028A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.322

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.157

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343648761891
16714656 1 17762063142376734094
20096714 4 18337956671023143673
21015797 1 9295025556074541761
21040471 1 18122626050360006853
24536 1 18338502097462381607
29004967 10 17974011944461426651

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.06
1.49
0.58
0
0.08
0
0.3
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
204.775

> <PUBCHEM_SHAPE_VOLUME>
71.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xa832249c>