Cannabis Compound Database: Showing structure for CDB005426 (Pyridine, 2-(1-propenyl))

21786747
  -OEChem-12282220543D

18 18  0     0  0  0  0  0  0999 V2000
   -0.6641    1.2936    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.3271   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.9792   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    0.7271   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.3152   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.2185   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -0.3483    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    0.9297    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -0.8532    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.7308   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.5372   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -2.3281   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.6103   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.5875    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.7200    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.5839    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.0054    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.8004    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21786747

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 0.34
3 -0.15
4 -0.18
5 -0.15
6 -0.29
7 -0.15
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014C707B00000004

> <PUBCHEM_MMFF94_ENERGY>
22.7578

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17846216704191446507
12932764 1 18259708908299392924
15310529 11 17458067092089808389
16945 1 18272095997712997565
18185500 45 18263925612643120966
20645464 45 17203604891686705042
20653085 51 12679195906879740059
20871998 184 17916872455258865799
21040471 1 18200047131038234525
23552423 10 18045785847013479596
2748010 2 17981906141743691045
29004967 10 16443065032042289260
369184 2 18411132554248806041
5084963 1 18259984881227669020

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.88
1.33
0.85
1.4
0.06
-0.05
0.42
-0.83
-0.32
-0.01
0.24
0.07
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.822

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005426 (Pyridine, 2-(1-propenyl))

Structure for CDB005426 (Pyridine, 2-(1-propenyl))