Cannabis Compound Database: Showing structure for CDB005998 (5,6-Dihydro-[2]pyrindin-7-one)

15148823
  -OEChem-12282222143D

17 18  0     0  0  0  0  0  0999 V2000
    2.1975   -1.5989   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -1.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    1.8089   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.8402    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.9111    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.5433   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -1.4054    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    2.4421   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.4443    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.9761    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.9764   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    2.3093   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -2.4625    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    0.4474   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  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
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15148823

> <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 0.09
7 0.42
8 -0.15
9 0.16

> <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>
00E7271700000001

> <PUBCHEM_MMFF94_ENERGY>
25.3402

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8321141356666437989
12524768 44 18412829057746196247
12897270 3 18265897045434016861
16945 1 18338799038663953829
18185500 45 18196089073714037591
19973954 147 18410576197191633297
21040471 1 18410574006663444736
23552423 10 18333734649462170582
241688 4 18264769865695582920
2748010 2 18410572842690189557
29004967 10 18335705000058347592
369184 2 18342453733815635337
5084963 1 18200870682416589553

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.17
1.82
0.6
0.27
0.02
0
-0.28
0
-0.34
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.589

> <PUBCHEM_SHAPE_VOLUME>
107.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005998 (5,6-Dihydro-[2]pyrindin-7-one)

Structure for CDB005998 (5,6-Dihydro-[2]pyrindin-7-one)