Showing structure for #

8051
  -OEChem-09032120433D

22 21  0     0  0  0  0  0  0999 V2000
   -2.2820   -1.2917    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.4676   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.2792   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.5060    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.6658   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    0.2300    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -0.0617   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.7753    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.1001   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.1319    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.9383   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -0.9292    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -1.1541    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.1544   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.2741   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.3360    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.8615    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -0.4849    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.8654   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    1.3739    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.4256   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    0.1256    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8051

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001F7300000001

> <PUBCHEM_MMFF94_ENERGY>
0.0115

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413389821698381328
12932764 1 17240751900299324380
14325111 11 18410855469034652974
20719005 15 18410575084953190283
23402539 116 18131343091042593397
3248919 1 17131844169682349764
5460574 1 9367345938050446356

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.01
0.97
0.61
3.01
0.14
0
-0.58
-0.22
-0.48
0
0.03
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.053

> <PUBCHEM_SHAPE_VOLUME>
104.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa993a860>