ECMDB: Showing structure for #

440162
  -OEChem-10101913173D

15 15  0     1  0  0  0  0  0999 V2000
   -2.1751    1.0357    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -1.1153   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -1.1177    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.1997   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    0.1492    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1432    0.6910   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -0.7667   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.0760    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    2.2020    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.2505   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    0.3778    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    1.0549    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.8922   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -1.4962   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.9083   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440162

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.06
15 0.5
2 -0.57
3 -0.7
5 0.31
6 0.06
7 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B76200000001

> <PUBCHEM_MMFF94_ENERGY>
9.8895

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.437

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18267018547410328055
18185500 45 18411417280526315802
20096714 4 18407763637752268248
21040471 1 18335706108460616120
23552423 10 18335423452220420382
24536 1 17749392619280429905
29004967 10 18040725735752123360
5084963 1 17168982455606592718

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.89
1.29
0.68
0.41
0.01
-0.01
0.13
0.26
-0.03
0.06
0.01
-0.02
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.469

> <PUBCHEM_SHAPE_VOLUME>
87.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaaba5b58>