ECMDB: Showing structure for #

3717105
  -OEChem-10111913553D

11 10  0     0  0  0  0  0  0999 V2000
    0.5593    0.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.8503    1.2336 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5921   -0.9664   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    0.8523   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.8560   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    0.0505    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -1.4947   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.4961    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -0.5470   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.6943    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.6957   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3717105

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.34
2 -0.82
3 -0.82
4 -0.82
5 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion

> <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>
0038B7F100000001

> <PUBCHEM_MMFF94_ENERGY>
6.0926

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.367

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222937180043147522
16714656 1 17823696365234289679
20096714 4 17386857281910090997
24536 1 17969495099218160095
29004967 10 17676497115830538146
5943 1 11470059529688002308

> <PUBCHEM_SHAPE_MULTIPOLES>
109.72
2.08
1.04
0.99
1.04
0.08
0
0.27
0
-0.2
0
-0.22
-0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.308

> <PUBCHEM_SHAPE_VOLUME>
73.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb09d5e08>