Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

1174
  -OEChem-03112021543D

12 12  0     0  0  0  0  0  0999 V2000
    2.3264    0.9651    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.0232    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.0199   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.0221    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4141   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.6955    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0676   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.0357   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -1.5702    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.6063   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.7761    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1174

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.37
11 0.15
12 0.15
2 -0.57
3 -0.49
4 -0.54
5 0.69
6 0.62
7 -0.04
8 -0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000049600000001

> <PUBCHEM_MMFF94_ENERGY>
14.3175

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122631818627685974
20096714 4 18338798918436485579
21040471 1 18410856568303635652
23552423 10 18188493587740016174
29004967 10 17903364710251125027

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.47
1.61
0.57
0.32
0.47
0
-1
0
-0.19
0
-0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.98

> <PUBCHEM_SHAPE_VOLUME>
81.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Showing structure for #

Structure for #<Compound:0xa597877c>