Cannabis Compound Database: Showing structure for CDB005583 (1-azaindan2-one)

230915
  -OEChem-12282221213D

17 18  0     0  0  0  0  0  0999 V2000
   -2.2682    1.5254    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.7341    0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.4547   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.8957   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.9200   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.5047   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.4757    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -1.2620   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    1.1045    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.2532    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.1026    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -1.1022   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -2.7257   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    2.5188    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -2.3057    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.8691    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.5218    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
230915

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
13 0.4
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.87
3 0.09
4 0.1
5 0.43
6 0.42
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_CONFORMER_ID>
0003860300000001

> <PUBCHEM_MMFF94_ENERGY>
33.8495

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12328403409280632297
12897270 3 18267020754912728838
16945 1 18266459986839636486
18185500 45 18410009910122443578
19973954 147 18410294752211076476
21040471 1 18410575076236778564
23402655 69 18268696231057658509
23552423 10 18261394489715781806
241688 4 18407757040730130464
2748010 2 18411139108389992406
29004967 10 18335704974483729106
369184 2 15769777969939727322
5084963 1 18201161060739269978
528886 8 18339074874343258776

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.24
1.77
0.6
0.05
0.02
0
0.29
0
-0.22
0.01
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.114

> <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 CDB005583 (1-azaindan2-one)

Structure for CDB005583 (1-azaindan2-one)