Cannabis Compound Database: Showing structure for CDB005999 (5H-cyclopenta[b]pyridin-6(7H)-one)

71700037
  -OEChem-12282222143D

17 18  0     0  0  0  0  0  0999 V2000
   -3.3148   -0.0136    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.4209    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    1.2697    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    0.7218   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.2523   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -0.6720    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.4115   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -0.7179    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.8437    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    1.8443   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.8321   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -1.8330    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    2.4957   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -1.3211    0.0004 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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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>
71700037

> <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 0.2
4 -0.14
5 0.2
6 0.17
7 0.45
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 4 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>
5

> <PUBCHEM_CONFORMER_ID>
04460E4500000001

> <PUBCHEM_MMFF94_ENERGY>
21.7825

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.391

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410575106153817716
14325111 11 18410856577109971489
16945 1 18410573993810009476
17844478 74 18040443191687310369
193761 8 17329991296193180002
20201158 50 18409446977174922067
21040471 1 18194683898117470884
23235685 24 18337104661249397204
23402655 69 18268131095044978893
23552423 10 18261393411583993022
241688 4 17977669706087856200
2748010 2 18050288364398606236
29004967 10 18333455347749435304
369184 2 18410852165909364313
5084963 1 18272088266560946200
528886 8 18339637940281818122

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.83
1.51
0.6
1.06
0
0
0
0
-0.3
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.861

> <PUBCHEM_SHAPE_VOLUME>
107.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005999 (5H-cyclopenta[b]pyridin-6(7H)-one)

Structure for CDB005999 (5H-cyclopenta[b]pyridin-6(7H)-one)