Cannabis Compound Database: Showing structure for CDB006000 (5,6-Dihydrocyclopenta[b]pyridin-7-one)

11040745
  -OEChem-12282222153D

17 18  0     0  0  0  0  0  0999 V2000
   -2.1687   -1.5756   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.4596    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.8333   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    0.8663    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    0.9299    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.4067    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -0.5196    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.2470   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -1.1153    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    2.4686    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    2.4662   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.0040   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.0038    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    2.2786   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    0.4047   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.9486    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11040745

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
15 0.15
16 0.15
17 0.15
2 -0.62
3 0.14
4 0.06
5 -0.14
6 0.4
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00A877E900000001

> <PUBCHEM_MMFF94_ENERGY>
24.4054

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912839668847562
12423570 1 15304250961868263332
12524768 44 18268714900509944711
12897270 3 18410572915762636348
16945 1 18338517421974434404
18185500 45 18410573989456974470
19973954 147 18410857646424907444
21040471 1 18122344575510033152
23552423 10 18260833708657424534
241688 4 18408885152518782825
2748010 2 18411136982365415076
29004967 10 18336830908539281042
369184 2 18335699403716025728
5084963 1 18201162151808578248
528886 8 18411132528473760121

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.19
1.82
0.6
0.31
0.01
0
-0.29
0
-0.36
0
0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.537

> <PUBCHEM_SHAPE_VOLUME>
107.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006000 (5,6-Dihydrocyclopenta[b]pyridin-7-one)

Structure for CDB006000 (5,6-Dihydrocyclopenta[b]pyridin-7-one)