Cannabis Compound Database: Showing structure for CDB005424 (3-Methyl-5-vinylpyridine)

1514207
  -OEChem-12282220543D

18 18  0     0  0  0  0  0  0999 V2000
    0.5683   -1.7773   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    0.4226   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.0055    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.1987    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2576   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.9608   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -1.1747    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.7767    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.2516   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    2.0890    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    1.5140    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    0.7307   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.1834   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -1.4747   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.8714    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    1.7422    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.7846   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -0.6913   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  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>
1514207

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 -0.15
4 0.03
5 0.14
6 0.16
7 0.16
8 -0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 1 2 3 4 6 7 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>
00171ADF00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6778

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410573959751055533
13380535 76 18410853295728655074
14325111 11 18410575089258914953
14390081 3 18413671318160705409
16945 1 18265901263091920946
21040471 1 18338800121201271872
23235685 24 18410006671553734444
23402655 69 18341037537855538917
23552423 10 18194967344436717123
241688 4 17258220666290266346
2748010 2 18338528537487070022
29004967 10 18260838038021466745
5084963 1 18129378211427305137

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.02
1.54
0.63
1.61
0.47
0
-1.47
-0.34
-0.59
0.01
0.05
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.477

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005424 (3-Methyl-5-vinylpyridine)

Structure for CDB005424 (3-Methyl-5-vinylpyridine)