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

135191
  -OEChem-10221911043D

20 20  0     1  0  0  0  0  0999 V2000
    0.6887   -1.6397   -0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.9236   -0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    1.8840    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.5516    0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.5199   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    0.8110    0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7367    0.7869   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4397   -0.4791   -0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3994   -0.5201    0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6525   -1.6952    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9760    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    0.9450   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -0.4932   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -0.5979    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.7872    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -2.6099   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.7240   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.8461    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.2472    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.1279   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135191

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
6
5
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002101700000001

> <PUBCHEM_MMFF94_ENERGY>
21.2438

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337107873890066981
12423570 1 18060413616602549935
161256 15 18411138081866616661
16945 1 18410567392382192874
18185500 45 18050845511766911987
21040471 1 18409445890542713518
23552423 10 18044656640219169750
241688 4 17979641134525892434
2748010 2 18122345949783620895
29004967 10 18411141316003409923
5084963 1 18202561786960746979
66348 1 18194967567516488715

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.82
1.98
0.65
0.05
0.4
0.01
-0.3
0.04
-0.02
-0.02
-0.01
0.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.147

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <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:0xa6cc3890>