ECMDB: Showing structure for #

25200942
  -OEChem-10081923433D

17 16  0     1  0  0  0  0  0999 V2000
   -0.5125    1.8162    0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -0.6803   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.5230    0.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.0978    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    0.6226   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2280    0.1774    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.4231    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -0.0946   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    0.2027   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.8206   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    1.0419    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.3400    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.1794   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -0.5760   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.2141   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    2.1926    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.4599   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25200942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
45
32
37
16
48
41
40
4
33
23
22
8
46
42
30
14
9
18
36
47
20
6
44
15
19
1
10
27
28
31
5
29
35
43
39
7
25
24
21
34
11
12
38
26
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
16 0.4
17 0.4
2 -0.68
3 -0.57
4 -0.57
5 0.34
6 0.28
7 0.51
8 0.51
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0180892E00000003

> <PUBCHEM_MMFF94_ENERGY>
9.0887

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130773586319959049
12897270 3 18060142007218095559
15310529 11 14620794885865938578
21040471 1 18334303041276357922
23235687 12 17060331903499930540
23552423 10 18117283549199304675
24536 1 17750815245608623648
29004967 10 15841831144503793418
5084963 1 18040998380370979778

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.46
1.21
1.05
0.56
0.11
0.27
-0.19
0.72
0.27
-0.27
-0.45
0.07
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.203

> <PUBCHEM_SHAPE_VOLUME>
99.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0x63dc13c>