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

122356
  -OEChem-03112023383D

23 22  0     0  0  0  0  0  0999 V2000
    2.6303    0.4368   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    0.0563    0.7541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -1.0770   -0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    1.1327   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    0.0672    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    1.2723    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.0462   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -0.2612   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -1.5809    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.8765   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.1009   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.9087    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.3046    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    2.0701    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.5438    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.9134   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.2783   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -0.5970    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.9809   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -1.1601   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.8981   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.4726    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -2.3457    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122356

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.37
19 0.36
2 -0.73
20 0.36
3 -0.99
6 0.3
7 0.27
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001DDF400000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1415

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10665233618078228775
12897270 3 16805326573858398912
14390081 3 11746928781318439997
20281407 28 18342175561779597129
21293036 1 17386007307966640905
22485316 2 18342170068484750951
23552423 10 18043250141319014962
29004967 10 16128085642800304872
94968 8 18411419557086147751

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
5.96
1.37
0.85
3.01
0.13
-0.06
3.19
-0.82
-0.28
0.13
-0.27
-0.12
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.639

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <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:0x9ef45260>