Showing structure for #

8988
  -OEChem-03122000233D

17 17  0     1  0  0  0  0  0999 V2000
   -2.2137    0.9467   -0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -1.1368    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -1.0853   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    0.1103   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6784    1.2753    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    0.6393    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.6264   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -0.1231    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.2589   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    1.8406    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    1.9733   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    1.2975    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.3957    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -0.4082   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.3695    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.7365   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.8126    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8988

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
16 0.36
17 0.5
2 -0.57
3 -0.9
4 0.33
7 0.27
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000231C00000001

> <PUBCHEM_MMFF94_ENERGY>
5.3688

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335975480092840840
20096714 4 18059851822174406292
21040471 1 18270677700817365756
23552423 10 18113623378259395166
24536 1 18261384602548072693
29004967 10 18412265034335638138
5084963 1 17845936367354760394

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.86
1.26
0.75
0.39
0.06
-0.02
-0.01
-0.35
-0.03
-0.04
-0.04
-0.02
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.065

> <PUBCHEM_SHAPE_VOLUME>
89.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa972d75c>