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

69698
  -OEChem-03122000423D

19 19  0     0  0  0  0  0  0999 V2000
   -3.1156    0.7134    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -1.3336    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.9543    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.0692   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.9751   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.4805    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    1.4104   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    1.6313   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.9665    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.1899   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -2.0074   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    2.2924   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.6340   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.5621    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.5621   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.6896    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.8646    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    1.9118    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  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
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69698

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.62
12 0.15
13 0.15
14 0.15
18 0.37
19 0.37
2 -0.57
3 -0.47
4 -0.8
5 0.01
6 -0.04
7 0.62
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001104200000001

> <PUBCHEM_MMFF94_ENERGY>
31.0474

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268418195705731664
12897270 3 18411984671861017108
12932764 1 17531240626279621926
14128692 85 18265901439201365429
14325111 11 18410856533922954177
16945 1 18338797801702719140
193761 8 17978510068052895781
20871998 184 18201442518742073823
21040471 1 18266459802150871937
23235685 24 18340763745968619813
23402655 69 18051111616164219917
23552423 10 18260268572660711990
2748010 2 18339641251654124071
369184 2 18409446964332062280
5084963 1 18057036917756848216
528886 8 18411695495617561153

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
4.28
1.84
0.58
1.23
0.23
0
0.48
0
-0.63
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.266

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <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:0xb476465c>