Cannabis Compound Database: Showing structure for CDB005425 (Pyridine, 4-(2-propenyl))

12307615
  -OEChem-12282220543D

18 18  0     0  0  0  0  0  0999 V2000
   -2.5711    0.2379    0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.1709   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.3888   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2537   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.1162   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -0.3530    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.9983    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.2656    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.5450    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.3611   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.3521   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.2709   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.9837   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.1198    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -1.8083    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    2.2486    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.5093    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.3263   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 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>
12307615

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
2
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 0.28
4 -0.15
5 -0.15
6 -0.29
7 0.16
8 0.16
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 1 2 4 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BBCC9F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2604

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410574019542877136
12932764 1 17917711309969641054
13024252 1 14129054794628058085
14325111 11 18412262796599673988
14390081 3 18059574663613460920
15310529 11 15051738542861634647
16945 1 18335151881511900575
20645464 45 18202566155206224590
20653085 51 15840443479235717737
20871998 184 18200036273282191887
21040471 1 18120105991426561109
23552423 10 17681285673679541757
2748010 2 17975146348587923847
29004967 10 17275111604249544302
369184 2 18408316674973904914
75552 356 18334858354777887962

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.39
1.3
0.78
2.98
0.08
-0.05
0.45
1.11
-0.61
0
0.19
-0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.982

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005425 (Pyridine, 4-(2-propenyl))

Structure for CDB005425 (Pyridine, 4-(2-propenyl))